diff --git "a/finetuning_datasets/classification/tox21/tox21.csv" "b/finetuning_datasets/classification/tox21/tox21.csv"
new file mode 100644--- /dev/null
+++ "b/finetuning_datasets/classification/tox21/tox21.csv"
@@ -0,0 +1,7832 @@
+selfies,smiles,NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
+[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OUZWUKMCLIBBOG-UHFFFAOYSA-N,3295.0,"This molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide., This molecule is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia., This molecule is a sulfonamide and carbonic anhydrase (CA) inhibitor with diuretic and anti-glaucoma activity. In the eye, ethoxzolamide inhibits CA, thereby decreasing the secretion of aqueous humor. This may relieve intraocular pressure. Also, this agent prevents reabsorption of bicarbonate and sodium in the proximal convoluted tubule thereby producing a mild diuresis.",CHEMBL18,,
+[C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],CCN1C(=O)NC(c2ccccc2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SZQIFWWUIBRPBZ-UHFFFAOYSA-N,3292.0,"This molecule is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.",CHEMBL1095,,
+[C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C],CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,,,,,,,,0.0,,0.0,,,AOXRBFRFYPMWLR-XGXHKTLJSA-N,13765.0,"This molecule is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.",CHEMBL1200623,,
+[C][C][C][N][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VTUSIVBDOCDNHS-UHFFFAOYSA-N,37497.0,"This molecule is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has a role as a local anaesthetic.",CHEMBL492,,
+[C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],CC(O)(P(=O)(O)O)P(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBVJJBKOTRCVKF-UHFFFAOYSA-N,3305.0,"This molecule is a 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has a role as a bone density conservation agent, a chelator and an antineoplastic agent. It is a conjugate acid of an etidronic acid(2-).",CHEMBL871,,
+[C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DMWVYCCGCQPJEA-UHFFFAOYSA-N,6545.0,"This molecule is a clear, yellow liquid. (NTP, 1992)also for storage and transport mixed with inert solid.",CHEMBL1874231,,
+[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Cl)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CSKNSYBAZOQPLR-UHFFFAOYSA-N,7369.0,"This molecule appears as a colorless to slightly yellow solid that melts at approximately 40 °F. Very irritating to skin, eyes and mucous membranes. May emit toxic fumes when heated to high temperatures. Used to make dyes and other chemicals.",CHEMBL1479161,,281261.0
+[O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P],O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0.0,,0.0,,1.0,,,1.0,0.0,1.0,0.0,1.0,UOWZUVNAGUAEQC-UHFFFAOYSA-N,5803.0,"A metabolite of T3 and T4 thyroid hormones; promoted for hyperlipidemia, localized lipodystrophy, and obesity. Tiratricol has been used in trials studying the treatment of Allan-Herndon-Dudley Syndrome.",CHEMBL41632,,
+[O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HEBKCHPVOIAQTA-SCDXWVJYSA-N,,,CHEMBL96783,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[Zn+2],CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2],,,,,,,,0.0,,0.0,,,CHJMFFKHPHCQIJ-UHFFFAOYSA-L,,,CHEMBL3559812,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][=C][Ring2][Ring2][=Branch2],NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,BAWFJGJZGIEFAR-NNYOXOHSSA-N,5892.0,This molecule is a NAD. It has a role as a geroprotector. It is functionally related to a deamido-This molecule. It is a conjugate base of a NAD(+).,CHEMBL1234613,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][I],O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XQFRJNBWHJMXHO-RRKCRQDMSA-N,5905.0,This molecule is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has a role as an antiviral drug and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and an organoiodine compound.,CHEMBL788,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],CC(C)COC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXGUIWHIADMCFC-UHFFFAOYSA-N,7351.0,"This molecule appears as a colorless liquid with a pleasant fruity odor. Moderately toxic by inhalation. Insoluble in water and floats on water, but soluble in alcohol and ethers. It is used as a flavoring and in the manufacture of insecticides.",CHEMBL3188433,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCOC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,STVZJERGLQHEKB-UHFFFAOYSA-N,7355.0,"This molecule is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has a role as a cross-linking reagent, a polymerisation monomer and an allergen. It is functionally related to an ethylene glycol and a methacrylic acid.",CHEMBL1709582,,
+[Cl][/C][=C][\C][N+1][C][N][C][N][Branch1][O][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,,LDLCEGCJYSDJLX-UPHRSURJSA-N,5475987.0,"This molecule is a cream-colored powder. (NTP, 1992)",CHEMBL3306352,,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C([O-])Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,PRPINYUDVPFIRX-UHFFFAOYSA-M,4583824.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of 1-naphthaleneacetic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-naphthaleneacetic acid.",,O=C([O-])Cc1cccc2ccccc12,
+[C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][N],CCCCCCCCCCOCC(O)CN,0.0,0.0,0.0,,0.0,,,,,0.0,,,GZIZSEZACLNKGZ-UHFFFAOYSA-N,,,CHEMBL1569318,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CCN(CC)C(=O)c1cccnc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,NCYVXEGFNDZQCU-UHFFFAOYSA-N,5497.0,"This molecule appears as clear light yellow viscous liquid or crystalline solid. Slightly bitter taste followed by a faint sensation of the warmth. (NTP, 1992)",CHEMBL2104607,,
+[C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],COc1cc(O)cc(O)c1,0.0,0.0,,0.0,,,0.0,,0.0,0.0,0.0,0.0,HDVRLUFGYQYLFJ-UHFFFAOYSA-N,71648.0,This molecule is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It is functionally related to a phloroglucinol.,CHEMBL1738712,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CCOC(=O)c1cccnc1,,,,,,,,0.0,,0.0,,,XBLVHTDFJBKJLG-UHFFFAOYSA-N,69188.0,This molecule is a member of pyridines and an aromatic carboxylic acid.,CHEMBL2251611,,
+[C][C][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=C][Ring1][=Branch1],CCOc1ccc(S(=O)(=O)O)c2cccnc12,0.0,0.0,,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,YAMVZYRZAMBCED-UHFFFAOYSA-N,23674.0,This molecule is a member of quinolines.,CHEMBL1356732,,
+[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)[C@H](O)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IWYDHOAUDWTVEP-SSDOTTSWSA-N,11914.0,This molecule is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.,CHEMBL292411,,
+[N][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],Nc1ccc(/N=N/c2ccccc2)cc1,0.0,0.0,1.0,,1.0,0.0,,1.0,1.0,0.0,,0.0,QPQKUYVSJWQSDY-CCEZHUSRSA-N,6051.0,"This molecule appears as odorless brownish-yellow needles with bluish coating, or an orange powder. (NTP, 1992)",CHEMBL83761,,
+[C][N][C@@H1][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,,,SVFXPTLYMIXFRX-XJKSGUPXSA-N,126280.0,This molecule is a member of indanes.,CHEMBL341898,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C],CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MNJNPLVXBISNSX-WDNDVIMCSA-N,,,CHEMBL2107804,,359318.0
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S],CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,GDLIGKIOYRNHDA-UHFFFAOYSA-N,2801.0,This molecule is a tricyclic antidepressant used in the therapy of obsessive-compulsive disorder. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute liver injury.,CHEMBL415,,
+[C][#C][C][O],C#CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TVDSBUOJIPERQY-UHFFFAOYSA-N,7859.0,"This molecule appears as a clear colorless liquid with a geranium-like odor. Flash point 97 °F. Vapors are heavier than air. Used to make other chemicals, as a corrosion inhibitor and a soil fumigant., This molecule is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a terminal acetylenic compound, a volatile organic compound and a propynol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",CHEMBL1563026,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O],Nc1ccccc1S(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZMCHBSMFKQYNKA-UHFFFAOYSA-N,6926.0,"This molecule is a light brown powder. (NTP, 1992)",CHEMBL1372690,,
+[C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O],CC(O)CC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SVTBMSDMJJWYQN-UHFFFAOYSA-N,7870.0,"This molecule is an oily colorless liquid with a mild sweet odor. Floats and mixes slowly with water. (USCG, 1999), These molecules is a glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane)., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL2104293,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N],CC(C)(C)CC(C)(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QIJIUJYANDSEKG-UHFFFAOYSA-N,,,CHEMBL2078935,,
+[C][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CC(=O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NTIZESTWPVYFNL-UHFFFAOYSA-N,7909.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 73 °F. Less dense than water. Vapors heavier than air., This molecule is a ketone., This molecule is used as a solvent for gums, resins, paints, varnishes, lacquers, and nitrocellulose. Acute (short-term) exposure to methyl isobutyl ketone may irritate the eyes and mucous membranes, and cause weakness, headache, nausea, lightheadedness, vomiting, dizziness, incoordination, narcosis in humans. Chronic (long-term) occupational exposure to methyl isobutyl ketone has been observed to cause nausea, headache, burning in the eyes, weakness, insomnia, intestinal pain, and slight enlargement of the liver in humans. Lethargy and kidney and liver effects have been observed in rats and mice chronically exposed by gavage (experimentally placing the chemical in the stomach), ingestion, and inhalation. EPA has classified methyl isobutyl ketone as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Aloe africana, Zingiber mioga, and other organisms with data available.",CHEMBL285323,,14466.0
+[C][C][C][C][Branch1][C][C][=O],CCCC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XNLICIUVMPYHGG-UHFFFAOYSA-N,7895.0,"This molecule appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air., This molecule is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone., This molecule is a natural product found in Vitis rotundifolia, Aloe africana, and other organisms with data available.",CHEMBL45345,,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Nc1nc2ccccc2[nH]1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JWYUFVNJZUSCSM-UHFFFAOYSA-N,13624.0,"Plates (in water); white powder. (NTP, 1992)",CHEMBL305513,,38785.0
+[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,,1.0,,,0.0,,1.0,0.0,0.0,1.0,1.0,IZUPBVBPLAPZRR-UHFFFAOYSA-N,992.0,"This molecule is a manufactured chemical that does not occur naturally. Pure pentachlorophenol exists as colorless crystals. Impure pentachlorophenol (the form usually found at hazardous waste sites) is dark gray to brown and exists as dust, beads, or flakes. Humans are usually exposed to impure pentachlorophenol (also called technical grade pentachlorophenol). This molecule was widely used as a pesticide and wood preservative. Since 1984, the purchase and use of pentachlorophenol has been restricted to certified applicators. It is no longer available to the general public. It is still used industrially as a wood preservative for utility poles, railroad ties, and wharf pilings.",CHEMBL75967,,43485.0
+[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],c1ccc(-c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZUOUZKKEUPVFJK-UHFFFAOYSA-N,7095.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 180 °F. Insoluble in water. Vapors are heavier than air. Used to manufacture other chemicals and as a fungicide.,CHEMBL14092,,
+[C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CNC(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,IDQHRQQSSQDLTR-UHFFFAOYSA-N,19113.0,"This molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene, a member of phenylureas and an a 1-methyl-3-phenylurea.",CHEMBL3181859,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(=O)Nc1ccc(C)c(Cl)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,IGLVCWPPISIXPR-UHFFFAOYSA-N,,,CHEMBL3186889,,
+[C][C][C][C][N][C][=Branch1][C][=S][N][C][C][C][C],CCCCNC(=S)NCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,KFFQABQEJATQAT-UHFFFAOYSA-N,2723622.0,This molecule is thiourea in which each nitrogen carries a butyl substituent. It has a role as an allergen.,CHEMBL3183795,,
+[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C],CCCCNC(=O)NCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQSQFWLMFCKKMG-UHFFFAOYSA-N,10855943.0,"cid is 10855943,compound_name is 1,3-dibutyl(11C)urea,cid_paras is 10855943,Molecular_Weight is 171.27,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 6,Exact_Mass is 171.1689959,Monoisotopic_Mass is 171.1689959,Topological_Polar_Surface_Area is 41.1,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 103,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186549,,
+[C][C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)N(c1ccccc1)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVSARSKQWCLSJT-UHFFFAOYSA-N,,,CHEMBL3185705,,
+[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCc1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZLCSFXXPPANWQY-UHFFFAOYSA-N,12100.0,"This molecule is a derivative of toluene bearing an additional ethyl substituent at position 3., This molecule is a natural product found in Gossypium hirsutum, Carica papaya, and Camellia sinensis with data available.",CHEMBL31274,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][O][P][Branch1][=C][O][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,SXXILWLQSQDLDL-UHFFFAOYSA-N,,,CHEMBL3183080,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O],CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,UPWGQKDVAURUGE-KTKRTIGZSA-N,5319879.0,This molecule is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It is functionally related to an oleic acid.,CHEMBL3182200,,
+[C][C][C][C][C][C][C][C][C][C][C][=C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O],CCCCCCCCCCC=CC1CC(=O)OC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WVRNUXJQQFPNMN-UHFFFAOYSA-N,,,CHEMBL3187098,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0,0.0,,0.0,0.0,,,0.0,0.0,,1.0,,INISTDXBRIBGOC-UHFFFAOYSA-N,50516.0,"This molecule appears as a viscous heavy oil (technical). Formerly used as an insecticide. Production discontinued by Sandoz Agro, Inc. Insoluble in water.",CHEMBL3185183,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGZZWXTVIYUUEY-UHFFFAOYSA-N,51556.0,This molecule is a white crystalline solid. Used as an herbicide.,CHEMBL1898629,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOP(=S)(CC)Sc1ccccc1,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVGLBTYUCJYMND-UHFFFAOYSA-N,13676.0,"This molecule is a light-yellow liquid with a pungent mercaptan-like odor. Used primarily as an insecticide for corn. (EPA, 1998)",CHEMBL3187845,,
+[C][C][/C][=C][\C][C][C][C][O],CC/C=C\CCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDHRTASWKDTLER-ARJAWSKDSA-N,5352837.0,This molecule is an aliphatic alcohol.,CHEMBL3184730,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,YJFCKXVXEKHSEC-UHFFFAOYSA-N,,,CHEMBL3185451,,
+[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,LOUPRKONTZGTKE-VOMFEXJBSA-N,8549.0,"This molecule is the sulfate salt form of the quinidine alkaloid isolate quinine. Quinine has many mechanisms of action, including reduction of oxygen intake and carbohydrate metabolism; disruption of DNA replication and transcription via DNA intercalation; and reduction of the excitability of muscle fibers via alteration of calcium distribution.  This agent also inhibits the drug efflux pump P-glycoprotein which is overexpressed in multi-drug resistant tumors and may improve the efficacy of some antineoplastic agents. (NCI04)",CHEMBL387326,,
+[C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O],CC(=O)CCC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OJVAMHKKJGICOG-UHFFFAOYSA-N,8035.0,"This molecule is a clear colorless to amber liquid with a sweet aromatic odor. (NTP, 1992), This molecule is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane., This molecule is a natural product found in Vitis vinifera, Mangifera indica, and other organisms with data available.",CHEMBL1564795,,
+[N][#C][C][C][N][C][C][C][#N],N#CCCNCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SBAJRGRUGUQKAF-UHFFFAOYSA-N,8149.0,"This molecule is a clear colorless liquid. (NTP, 1992)",,N#CCCNCCC#N,
+[C][C][O][C][=C][C][=C][Branch2][Branch1][N][N][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][=C][Branch1][S][N][=N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][P][C][=C][Ring2][Ring2][=Branch2],CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,AVERNFJXXRIVQN-UHFFFAOYSA-L,,,,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][=N][Ring2][Ring1][C],O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,OESPFRYVCUTRKF-UHFFFAOYSA-L,140672839.0,"cid is 140672839,compound_name is 2-(1,3-Dioxoinden-2-yl)quinoline-6,8-disulfonate,cid_paras is 140672839,Molecular_Weight is 431.4,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 1,Exact_Mass is 430.97695859,Monoisotopic_Mass is 430.97695859,Topological_Polar_Surface_Area is 178,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is -2.0,Complexity is 853.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1,
+[O][=C][Branch2][=Branch1][Ring2][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][Ring1][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,IGXZMQCLUNTWCC-UHFFFAOYSA-L,5057599.0,This molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form).,,O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1,
+[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1],CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,RLJFTICUTYVZDG-UHFFFAOYSA-N,4106.0,"This molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist, a serotonergic antagonist and a geroprotector. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).",CHEMBL93240,,54894.0
+[C][O][C][C][C][C][/C][=Branch1][=Branch1][=N][\O][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,CJOFXWAVKWHTFT-XSFVSMFZSA-N,5324346.0,This molecule is a selective serotonin reuptake inhibitor (SSRI) used in the therapy of obsessive-compulsive disorder. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL814,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O],Cc1ccccc1CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUGISKODRCWQNE-UHFFFAOYSA-N,,,CHEMBL3182526,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C],Cc1nc(C)c(C)nc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FINHMKGKINIASC-UHFFFAOYSA-N,14296.0,"This molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.",CHEMBL303697,,
+[C][C][=C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],CC1=CC(O)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDRWAWZXDDBHTG-UHFFFAOYSA-N,79016.0,This molecule is a natural product found in Nicotiana tabacum with data available.,CHEMBL3182691,,
+[C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2],Cc1cnc(C)c(C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAEGWXHKWJGQAZ-UHFFFAOYSA-N,26808.0,"This molecule is a member of the class of pyrazines that is pyrazine in which three hydrogens at positions 2, 3 and 5 have been replaced by methyl groups. It has a role as a plant metabolite, a flavouring agent, a bacterial metabolite, an animal metabolite and a pheromone., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Streptomyces antioxidans, and other organisms with data available.",CHEMBL320146,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)COC(=O)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KYZHGEFMXZOSJN-UHFFFAOYSA-N,61048.0,This molecule is a benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has a role as a metabolite. It is functionally related to a benzoic acid and an isobutanol.,CHEMBL2260714,,
+[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],C=C(C)[C@@H]1CC=C(C)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMGQYMWWDOXHJM-SNVBAGLBSA-N,439250.0,This molecule is an optically active form of limonene having (4S)-configuration. It is an enantiomer of a (4R)-limonene.,CHEMBL236688,,
+[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Ca+2],O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCCIPPOKBCJFDN-UHFFFAOYSA-N,24963.0,"This molecule appears as white to light gray granular solid. May be either the anhydrous compound or the tetrahydrate. Used in fertilizers, explosives and pyrotechnics.",CHEMBL3183960,,
+[N][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],Nc1ccc(N)c([N+](=O)[O-])c1,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,,HVHNMNGARPCGGD-UHFFFAOYSA-N,4338370.0,"Almost black needles with dark-green luster or black powder. (NTP, 1992)",CHEMBL353971,,98449.0
+[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2],CC1COc2ccccc2N1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BSDVKBWLRCKPFB-UHFFFAOYSA-N,6933911.0,"cid is 6933911,compound_name is 3-Methyl-3,4-dihydro-2H-1,4-benzoxazine, (3R)-,cid_paras is 6933911,Molecular_Weight is 149.19,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 149.084063974,Monoisotopic_Mass is 149.084063974,Topological_Polar_Surface_Area is 21.3,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 138,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183910,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],O=C(O)c1cc(Cl)cc(Cl)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CNJGWCQEGROXEE-UHFFFAOYSA-N,9445.0,This molecule is a chlorobenzoic acid.,CHEMBL449129,,173768.0
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C],CCCCCCCCCCCC(=O)NCCCN(C)C,0.0,,0.0,,,,,,0.0,,,,TWMFGCHRALXDAR-UHFFFAOYSA-N,,,CHEMBL3185963,,
+[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][S],CC(C)CCCCCOC(=O)CCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZHUWXKIPGGZNJW-UHFFFAOYSA-N,,,CHEMBL3184500,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][Ring1][#Branch2][O],O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMVJITFPVVRMHC-UHFFFAOYSA-N,5104.0,"This molecule appears as pale yellow crystals or light tan powder. (NTP, 1992)",CHEMBL1321154,,
+[C][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][C][O][C][=Branch1][C][=O][C][C][S],CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,IMQFZQVZKBIPCQ-UHFFFAOYSA-N,,,CHEMBL3182472,,
+[C][=C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br],C=CCOc1c(Br)cc(Br)cc1Br,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RZLLIOPGUFOWOD-UHFFFAOYSA-N,,,CHEMBL3188631,,
+[F][B-1][Branch1][C][F][Branch1][C][F][F].[H+1],F[B-](F)(F)F.[H+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ODGCEQLVLXJUCC-UHFFFAOYSA-O,28118.0,"This molecule appears as a colorless odorless poisonous liquid. Corrosive to metals and tissue. It is used in electroplating, metal cleaning and making diazo salts.",CHEMBL3186904,,
+[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][O],CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOOLISFMXDJSKH-AEJSXWLSSA-N,165675.0,"This molecule is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol.",CHEMBL2106989,,
+[C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1],C(=C/c1ccccc1)\c1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,,0.0,PJANXHGTPQOBST-VAWYXSNFSA-N,638088.0,"This molecule appears as off-white crystals. Melting point of 122-124 °C. Shows blue fluorescence. (NTP, 1992)",CHEMBL113028,,
+[C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C],Cc1ccc2c(ccc3ccccc32)c1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,KANLOADZXMMCQA-UHFFFAOYSA-N,17321.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL1797288,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][=C][N][Ring1][Branch1][C][C][O][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][Ring1][P][=O],Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HWXIGFIVGWUZAO-UHFFFAOYSA-N,50942.0,"This molecule is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It is functionally related to a 7H-xanthine., This molecule is a methylxanthine derivative with the presence of a dioxolane group in position 7. As a drug used in the treatment of asthma, doxofylline has shown similar efficacy to theophylline but with significantly fewer side effects in animal and human studies. In contrast with other xanthine derivatives, doxofylline does not significantly bind to adenosine alpha-1 or alpha-2 receptors and lacks stimulating effects. Decreased affinity for adenosine receptors may account for the better safety profile of doxofylline compared to theophylline. Unlike theophylline, doxofylline does not affect calcium influx and does not antagonize the actions of calcium channel blockers which could explain reduced cardiac adverse reactions associated with the drug. The anti-asthmatic effects of doxophylline are mediated by other mechanisms, primarily through inhibiting the activities of the phosphodiesterase (PDE) enzyme.",CHEMBL1527608,,
+[C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O],C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,1.0,ZWAOHEXOSAUJHY-ZIYNGMLESA-N,18343.0,"This molecule is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is an organofluorine compound and a pyrimidine 5'-deoxyribonucleoside.",CHEMBL1130,,
+[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][N],CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,,,0.0,VMWNQDUVQKEIOC-CYBMUJFWSA-N,6005.0,"This molecule is a subcutaneously administered dopamine receptor agonist used predominantly in the therapy of hypomobility of advanced Parkinson disease. The use of apomorphine has been limited, but it has not been associated with serum enzyme elevations during treatment nor has it been implicated in cases of acute liver injury.",CHEMBL53,,
+[C][O][C][=Branch1][C][=O][C][=C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],COC(=O)C1=CCCN(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HJJPJSXJAXAIPN-UHFFFAOYSA-N,2230.0,"This molecule is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester.",CHEMBL7303,,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P],COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,,,,,,,,0.0,,0.0,,,XRCFXMGQEVUZFC-UHFFFAOYSA-N,2197.0,"This molecule is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.",CHEMBL712,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1ccc(C(=O)O)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BBEWSMNRCUXQRF-UHFFFAOYSA-N,7319.0,"Prismatic crystals or off-white powder. (NTP, 1992)",CHEMBL1488599,,
+[C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1cc(C(=O)O)ccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XDTTUTIFWDAMIX-UHFFFAOYSA-N,18370.0,"This molecule appears as needles or off white powder. (NTP, 1992)",CHEMBL1329280,,
+[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][Branch1][C][C][C],CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XGGHHHBGPSNXFE-ZSHCYNCHSA-N,,,CHEMBL1186610,,
+[C][C][C][C][C][C][Branch1][C][C][O],CCCCCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CETWDUZRCINIHU-UHFFFAOYSA-N,10976.0,"This molecule appears as a clear colorless alcohol with a mild alcohol odor. Insoluble in water. Floats on water. Soluble in most organic liquids. Moderately toxic. Used as a solvent for various resins and as a flotation agent for ore processing., This molecule is a secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has a role as a bacterial metabolite and a plant metabolite. It is a heptanol and a secondary alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available.",CHEMBL449522,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850.0,This molecule is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.,,O=C([O-])c1ccccc1O,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KXDAEFPNCMNJSK-UHFFFAOYSA-N,2331.0,"This molecule is a white powder. (NTP, 1992), This molecule is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides., This molecule is a natural product found in Sarcomelicope argyrophylla, Houttuynia cordata, and other organisms with data available.",CHEMBL267373,,545.0
+[C][C][N][C][C][C][N][=C][Branch1][C][N][O][C][=Ring1][=Branch1][C][C][Ring1][O],CCN1CCc2nc(N)oc2CC1,,,,,,,,0.0,,0.0,,,ZNXAJGZPUQOEDZ-UHFFFAOYSA-N,,,CHEMBL149616,,
+[C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][C][C][N][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#C][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1],CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,ZZJYIKPMDIWRSN-HWBMXIPRSA-N,37459.0,This molecule is an organic heteropentacyclic compound.,CHEMBL8514,,1522.0
+[O][=C][C][Branch1][=N][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][O][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][S][C][O],O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SOROIESOUPGGFO-UHFFFAOYSA-N,62277.0,"This molecule is an imidazolidine-2,4-dione.",CHEMBL3187032,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][/C][=C][/Br],O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ODZBBRURCPAEIQ-PIXDULNESA-N,446727.0,"This molecule is used in the treatment of herpes zoster. Although not approved in the U.S. or Canada, it is approved in several European countries.",CHEMBL31634,,
+[O][C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,YNZFUWZUGRBMHL-UHFFFAOYSA-N,9417.0,This molecule is a dibenzoazepine.,CHEMBL370753,,
+[C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,METKIMKYRPQLGS-GFCCVEGCSA-N,180559.0,This molecule is the (R)-enantiomer of atenolol.,CHEMBL1230004,,
+[C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,,0.0,,,0.0,,1.0,0.0,0.0,0.0,0.0,NNAIYOXJNVGUOM-UHFFFAOYSA-N,73333.0,"This molecule is a diphenylbutylpiperazine atypical antipsychotic which antagonizes 5-HT2A receptors. It inhibits dopamine release and alters the firing of dopaminergic neurons. Investigations regarding the use of the agent revolved primarily around its capability for treating schizophrenia in humans even though the drug was ultimately never clinically adopted for this indication. Alternatively, amperozide's main use lies in veterinary medicine, where it is typically employed to minimize aggression and stress in intensively farmed pigs.",CHEMBL1079935,,
+[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N],Nc1ccc([N+](=O)[O-])cc1N,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,,1.0,0.0,RAUWPNXIALNKQM-UHFFFAOYSA-N,5111791.0,"This molecule appears as dark red needles or red solid. (NTP, 1992)",CHEMBL433721,,
+[I-1].[K+1],[I-].[K+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NLKNQRATVPKPDG-UHFFFAOYSA-M,4875.0,"This molecule is an odorless white solid. Sinks and mixes with water. (USCG, 1999)",CHEMBL1141,,
+[O][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O],O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWVRJTMFETXNAD-NCZKRNLISA-N,,,CHEMBL3186431,,
+[O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1nc(Cl)c(Cl)cc1Cl,0.0,,1.0,,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,WCYYAQFQZQEUEN-UHFFFAOYSA-N,23017.0,"This molecule is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.",CHEMBL3186214,,
+[C][/C][=C][/C][=C][/C][=O],C/C=C/C=C/C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BATOPAZDIZEVQF-MQQKCMAXSA-N,637564.0,"This molecule is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.",CHEMBL1576086,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][Cl],O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,1.0,,0.0,,,0.0,,1.0,0.0,0.0,,0.0,HFHAVERNVFNSHL-UHFFFAOYSA-N,9809.0,"This molecule appears as yellow crystals. (NTP, 1992)",CHEMBL144530,,87337.0
+[C][Si][Branch1][C][C][Branch1][C][C][N][Si][Branch1][C][C][Branch1][C][C][C],C[Si](C)(C)N[Si](C)(C)C,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,FFUAGWLWBBFQJT-UHFFFAOYSA-N,13838.0,This molecule appears as a liquid. May be toxic by ingestion. Irritates skin and eyes. Vapors are heavier than air. May emit highly toxic nitrogen oxide fumes when heated to decomposition. Used to make other chemicals.,CHEMBL3183662,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Cl],C=CC(=O)OCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WHBAYNMEIXUTJV-UHFFFAOYSA-N,16627.0,"Insoluble in water (<1 mg/mL at 70 °F). (NTP, 1992)",CHEMBL450171,,
+[C][O][C][C][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C],COCC(C)N(C(=O)CCl)c1c(C)csc1C,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,0.0,0.0,,0.0,JLYFCTQDENRSOL-UHFFFAOYSA-N,91744.0,"This molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.",CHEMBL1565335,,303195.0
+[C][N][Branch1][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1],CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,QYQDKDWGWDOFFU-IUODEOHRSA-N,43708.0,"This molecule is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.",CHEMBL1296,,
+[C][/C][=Branch2][Ring1][=Branch1][=N][\N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRJQWZWMQCVOLA-DNTJNYDQSA-M,6125183.0,"cid is 6125183,compound_name is 2-[(Z)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylate,cid_paras is 6125183,Molecular_Weight is 333.27,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 333.07992155,Monoisotopic_Mass is 333.07992155,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is -1,Complexity is 488,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-],
+[C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][Cl][O][Ring2][Ring1][#Branch2],CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,0.0,0.0,0.0,,,,,1.0,,0.0,,,BQYJATMQXGBDHF-UHFFFAOYSA-N,86173.0,"This molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. It has a role as an environmental contaminant, a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal, a conazole fungicide and a triazole fungicide.",CHEMBL466426,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1],CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBAFPSLPKGSANY-UHFFFAOYSA-N,4417.0,This molecule is a member of naphthalenes.,CHEMBL1620794,,
+[C][C][N][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAVUPMFITXYVAF-XPUUQOCRSA-N,5284549.0,"These molecules is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.",CHEMBL218490,,
+[C][C][N][C@H1][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2],CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HCRKCZRJWPKOAR-JTQLQIEISA-N,68844.0,This molecule is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.,CHEMBL220491,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UVTNFZQICZKOEM-UHFFFAOYSA-N,3114.0,"This molecule is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound.",CHEMBL517,,
+[C][C][C@H1][C@@H1][C][C@H1][C@@H1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][C][C@@H1][Branch1][Branch2][C][Ring1][S][C@H1][Ring1][Branch1][O][N][Ring1][P][C@@H1][Ring2][Ring1][Branch1][O],CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,CJDRUOGAGYHKKD-HEFSZTOGSA-N,441080.0,This molecule is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.,,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,
+[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C],CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,XSFJVAJPIHIPKU-XWCQMRHXSA-N,82153.0,"This molecule is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug.",CHEMBL1512,,
+[C][S][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][#Branch1][C][=Branch1][C][=O][S][C][=C][Ring1][P][C][C][Branch1][C][C][C],CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YUBJPYNSGLJZPQ-UHFFFAOYSA-N,91757.0,"This molecule is a member of pyridines, a thioester and an organofluorine compound.",CHEMBL1902931,,
+[O][=C][Branch1][C][O][/C][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],O=C(O)/C=C(\CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTZCVFVGUGFEME-HNQUOIGGSA-N,444212.0,This molecule is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).,CHEMBL153658,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][Branch1][C][C][=C][Branch2][=Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Branch1][#Branch2],CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XACHQDDXHDTRLX-AGKBNNBTSA-N,,,,CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,
+[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O],O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO,,,,,,,,0.0,,0.0,,,BJHIKXHVCXFQLS-OTWZMJIISA-N,6904.0,This molecule is a L-sorbose. It is an enantiomer of a keto-D-sorbose.,CHEMBL1615232,,
+[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][P],CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,0.0,0.0,0.0,,,0.0,,1.0,0.0,,,1.0,AMEKQAFGQBKLKX-UHFFFAOYSA-N,21330.0,"This molecule is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide.",CHEMBL1712057,,
+[C][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CNCC(=O)c1ccc(O)c(O)c1,,,,,,,,0.0,,0.0,,,PZMVOUYYNKPMSI-UHFFFAOYSA-N,7436.0,This molecule is an aromatic ketone.,CHEMBL2103996,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1],CC(C)(C)C1CCC(=O)CC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,YKFKEYKJGVSEIX-UHFFFAOYSA-N,7392.0,This molecule is a cyclic ketone.,CHEMBL3188541,,
+[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Ring2],CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMEYVGGHISAPJR-VQCPGFMQSA-N,,,CHEMBL261458,,
+[C][N][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C],CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,,YLCXGBZIZBEVPZ-UHFFFAOYSA-N,4041.0,This molecule is an organic molecular entity.,CHEMBL28333,,
+[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][#C][Ring1][N],CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ULFRLSNUDGIQQP-UHFFFAOYSA-N,5078.0,"This molecule is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is functionally related to a N,N-dimethyltryptamine.",CHEMBL905,,
+[C][C][C][C][C][=Branch1][C][=O][O-1],CCCCC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NQPDZGIKBAWPEJ-UHFFFAOYSA-M,114781.0,This molecule is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid.,,CCCCC(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,31284.0,"This molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite, a flavouring agent and a fragrance. It is functionally related to a tetradecanoic acid.",CHEMBL207549,,
+[N][C][=C][C][=N][C][=C][Ring1][=Branch1][N],Nc1ccncc1N,,,,,,,,0.0,,0.0,,,OYTKINVCDFNREN-UHFFFAOYSA-N,5918.0,This molecule is an aminopyridine.,CHEMBL354077,,
+[C][C][C][C][C][C][C][Branch1][C][C][O],CCCCCCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SJWFXCIHNDVPSH-UHFFFAOYSA-N,20083.0,"This molecule is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol., This molecule is a natural product found in Curcuma aromatica, Curcuma wenyujin, and other organisms with data available.",CHEMBL510068,,
+[C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],CCC[Si](OC)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HQYALQRYBUJWDH-UHFFFAOYSA-N,,,CHEMBL3183202,,
+[C][C][=C][Branch1][Ring2][C][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O],CC1=C(CC=O)C(C)(C)CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHTFHZGAMYUZEP-UHFFFAOYSA-N,61124.0,This molecule is an aldehyde.,CHEMBL3184950,,
+[N][C][C][N][C][C][N][C][C][N],NCCNCCNCCN,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VILCJCGEZXAXTO-UHFFFAOYSA-N,5565.0,"This molecule appears as a yellowish liquid. Less dense than water. Combustible, though may be difficult to ignite. Corrosive to metals and tissue. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used in detergents and in the synthesis of dyes, pharmaceuticals and other chemicals.",CHEMBL609,,
+[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Branch2][C][C][C@@][O][C@@H1][Ring1][Ring1][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][C@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O],C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,,1.0,0.0,0.0,1.0,0.0,0.0,,1.0,KVJXBPDAXMEYOA-CXANFOAXSA-N,656583.0,"This molecule is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile.",CHEMBL1200907,,
+[C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1],CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,0.0,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,STJLVHWMYQXCPB-UHFFFAOYSA-N,43234.0,Yellowish odorless liquid. Non corrosive. Used as a fungicide.,CHEMBL560579,,196914.0
+[C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2],Cc1ccc(N)c(N)c1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,1.0,,0.0,DGRGLKZMKWPMOH-UHFFFAOYSA-N,10332.0,"This molecule appears as a colorless to brownish purple crystalline solid. Toxic by ingestion and inhalation and an irritant to skin and eyes. Soluble in water, alcohol and ether. Decomposes to emit toxic oxides of nitrogen when heated to high temperature. Used in making dyes.",CHEMBL1319452,,240225.0
+[C][C][C][C][C][N][C][C][C][C][C],CCCCCNCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JACMPVXHEARCBO-UHFFFAOYSA-N,16316.0,"This molecule appears as a clear colorless liquid with an ammonia-like odor. Very slightly soluble in water. Less dense less than water. Vapors heavier than air. Difficult to ignite. Moderately toxic. Contact with liquid may cause a chemical burn. Vapors may irritate respiratory tract. Used in the manufacture of rubber, resins, and dyes.",CHEMBL1232240,,
+[C][O][C][C][Branch1][C][C][O],COCC(C)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ARXJGSRGQADJSQ-UHFFFAOYSA-N,7900.0,"This molecule appears as a colorless liquid. Flash point near 89 °F. Less dense than water. Contact irritates skin, eyes and mucous membranes. Prolonged exposure to vapors may cause coughing, shortness of breath, dizziness and intoxication. Vapors heavier than air. Used as a solvent and as an antifreeze agent.",CHEMBL3186306,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],c1ccc2c(c1)Oc1ccccc1S2,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,GJSGGHOYGKMUPT-UHFFFAOYSA-N,9217.0,"Yellowish-white solid. (NTP, 1992)",CHEMBL82492,,45884.0
+[C][C][C][N][Ring1][Ring1],CC1CN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OZDGMOYKSFPLSE-UHFFFAOYSA-N,6377.0,"This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 25 °F. Toxic by ingestion, inhalation and through skin absorption. Less dense than water. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. Used as an organic intermediate.",CHEMBL3183775,,
+[C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XVOKUMIPKHGGTN-UHFFFAOYSA-N,54740.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL1903400,,
+[N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],NCC(=O)CCC(=O)O,,,,,,,,,,0.0,,,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,137.0,"These molecules is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It is functionally related to a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.",CHEMBL601,,
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,0.0,,,1.0,0.0,,0.0,,0.0,1.0,0.0,,MPIPASJGOJYODL-UHFFFAOYSA-N,3760.0,"This molecule is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles.",CHEMBL1571863,,
+[Cl][C][=C][N][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1],Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BAFKRPOFIYPKBQ-UHFFFAOYSA-N,,,CHEMBL488803,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2],COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OGHNVEJMJSYVRP-UHFFFAOYSA-N,2585.0,This molecule is a unique antihypertensive medication with activity against both alpha- and beta-adrenergic receptors. This molecule has been linked to at least one instance of clinically apparent liver injury.,CHEMBL723,,
+[Cl][C][O][C][Cl],ClCOCCl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HRQGCQVOJVTVLU-UHFFFAOYSA-N,10967.0,"This molecule is a clear liquid with a strong unpleasant odor. It does not occur naturally. It dissolves easily in water, but degrades rapidly and readily evaporates into air. In the past, it was used to make several types of polymers, resins, and textiles, but its use is now highly restricted. Only small quantities of bis(chloromethyl) ether are produced in the United States. The small quantities that are produced are only used in enclosed systems to make other chemicals. However, small quantities of bis(chloromethyl) ether may be formed as an impurity during the production of another chemical, chloromethyl methyl ether.",CHEMBL3185875,,
+[C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O],CC(O)CNCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVTYICIALWPMFW-UHFFFAOYSA-N,8086.0,"This molecule appears as colorless liquid or white to yellow crystalline solid with an odor of dead fish or ammonia. Liquid floats and mixes with water. Solid sinks and mixes in water. (USCG, 1999)",CHEMBL2106303,,
+[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@H1][C@H1][Branch1][N][C][C@H1][Branch1][C][O][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C@H1][Ring1][P][O],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BHQCQFFYRZLCQQ-OELDTZBJSA-M,5460314.0,This molecule is a bile acid anion that is the conjugate base of cholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a cholic acid.,,CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,
+[C][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Ring1][C][#N][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Branch1][C],CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,VSBHRRMYCDQLJF-ZDNYCOCVSA-N,15032.0,This molecule is an aliphatic nitrile. It is functionally related to a pregnenolone.,CHEMBL1400945,,261283.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2],O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FUUFQLXAIUOWML-UHFFFAOYSA-N,66826.0,This molecule is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as an antiprotozoal drug and an agrochemical. It is a C-nitro compound and an organoarsonic acid. It is functionally related to a phenylarsonic acid.,CHEMBL1721359,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1OC1c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GOMAKLPNAAZVCJ-UHFFFAOYSA-N,8469.0,"This molecule appears as clear pale yellow or yellow liquid. (NTP, 1992)",CHEMBL1369819,,
+[O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],ONc1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,,0.0,CKRZKMFTZCFYGB-UHFFFAOYSA-N,7518.0,"This molecule appears as tan to brown crystals. (NTP, 1992)",CHEMBL320474,,62591.0
+[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,OJUGVDODNPJEEC-UHFFFAOYSA-N,14090.0,This molecule is a member of phenylacetaldehydes.,CHEMBL233632,,147054.0
+[Cu][I],[Cu]I,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,0.0,LSXDOTMGLUJQCM-UHFFFAOYSA-M,6432705.0,"This molecule is an iodide of copper that occurs naturally as the rare mineral marshite. It is also used in organic synthesis, cloud seeding, to stabilize heat in nylon, and as a source of dietary iodine in table salt and animal feed. Copper is a chemical element with the symbol Cu and atomic number 29. Copper is an essential elements in plants and animals as it is required for the normal functioning of more than 30 enzymes. It occurs naturally throughout the environment in rocks, soil, water, and air. (L277, L278, L293)",,[Cu]I,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GROJOWHVXQYQGN-UHFFFAOYSA-M,3711576.0,"This molecule is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is a conjugate acid of a tetradecyl sulfonic acid.",,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-],
+[Cl][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],ClCc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,IRSVDHPYXFLLDS-UHFFFAOYSA-N,,,CHEMBL3183024,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXMXRPHRNRROMY-UHFFFAOYSA-N,5192.0,This molecule is a white granular powder. Melting point 153 °F. Slightly soluble in water. Sublimes slowly at 750 mmHg when heated to melting point.,CHEMBL1232164,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JGHZJRVDZXSNKQ-UHFFFAOYSA-N,8091.0,This molecule appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals.,CHEMBL3183908,,
+[C][C][Branch1][C][O][C][O][C][C][Branch1][C][C][O],CC(O)COCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AZUXKVXMJOIAOF-UHFFFAOYSA-N,8087.0,This molecule is a natural product found in Nicotiana tabacum with data available.,CHEMBL3182176,,
+[C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][C],Cc1ccc(C(=O)C(=O)[O-])cc1C,,,,,,,,0.0,,0.0,,,ISPFBCQRXZHOGR-UHFFFAOYSA-M,,,,Cc1ccc(C(=O)C(=O)[O-])cc1C,
+[O][=C][Branch1][C][O-1][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYFMCKSPFYVMOU-UHFFFAOYSA-M,,,,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,
+[C][C][=N][C][=C][NH1][Ring1][Branch1],Cc1ncc[nH]1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LXBGSDVWAMZHDD-UHFFFAOYSA-N,,,CHEMBL293391,,
+[C][O][C][=C][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=N][N-1][Ring1][Branch1][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1,0.0,,0.0,1.0,,0.0,1.0,,0.0,0.0,,,TVVXHFWWAYXBNC-UHFFFAOYSA-M,,,,COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C@H1][Ring2][Ring1][Branch1][O],Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,JGYVZUCCBOVDJE-MJGOQNOKSA-N,,,CHEMBL17703,,6539.0
+[O][=C][Branch1][C][O][C][C][N][Branch1][S][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][C][C][C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,VHHGUBHZBLPTKL-UHFFFAOYSA-N,9869142.0,This molecule is an aromatic ether.,CHEMBL3188106,,
+[O][=C][Branch1][Ring1][N][O][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][O][C][C][Ring2][Ring1][Branch2],O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,ZBRHTUMWSDPCMI-UHFFFAOYSA-N,,,CHEMBL111856,,67421.0
+[C][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][S][N][C][C@H1][Branch1][C][C][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][=N][Ring1][=Branch2][C@H1][Branch1][C][C][C][Ring1][P][=N][Ring2][Ring1][Branch2],Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FTEQMUXMWCGJAF-GRYCIOLGSA-N,,,CHEMBL136680,,82531.0
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,FUSYFEXGXRDJNB-KWQFWETISA-N,,,CHEMBL3184093,,
+[C][C][=C][C][Branch2][Ring2][Branch1][S][C][=C][Branch1][C][O][C][C@@][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring2][Ring1][Ring1][=O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][O],Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,ZUBPKHVCBGWWGO-NDEPHWFRSA-N,,,CHEMBL3186626,,
+[C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][#C],CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BEOZJBLIRPRMJM-UHFFFAOYSA-N,,,CHEMBL3189050,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-],1.0,1.0,0.0,,1.0,,0.0,,0.0,,0.0,0.0,BGSOJVFOEQLVMH-VWUMJDOOSA-L,20056950.0,This molecule is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is a conjugate base of a cortisol phosphate.,,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)([O-])[O-],
+[C][N][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1],CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,,,,,,,,0.0,,0.0,,,VSWBSWWIRNCQIJ-GJZGRUSLSA-N,3036780.0,"This molecule is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (S,S)-asenapine.",CHEMBL3187365,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,
+[C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@@H1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O],CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LQCLVBQBTUVCEQ-MCQAQMIOSA-N,,,CHEMBL3184460,,
+[C][O][Si][Branch1][C][C][Branch1][C][C][O][C],CO[Si](C)(C)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJQZDUKDJDQPMQ-UHFFFAOYSA-N,,,CHEMBL3181963,,
+[C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,1.0,0.0,URYAFVKLYSEINW-UHFFFAOYSA-N,6624.0,This molecule is a diarylmethane.,CHEMBL1522056,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0.0,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,IVUXTESCPZUGJC-UHFFFAOYSA-N,16115.0,"This molecule appears as odorless colorless powder or white crystals. Used as a selective pre- and early post-emergence herbicide in soybeans, strawberries, various vegetable crops and ornamentals. Root- and foliage-absorbed herbicide selective in leek, celery, onion, carrot and strawberry. (EPA, 1998)",CHEMBL1568699,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(=O)c1ccccc1O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JECYUBVRTQDVAT-UHFFFAOYSA-N,8375.0,This molecule is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.,CHEMBL3187012,,
+[O][=C][Branch1][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,QZXCCPZJCKEPSA-UHFFFAOYSA-N,6805.0,"This molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a trichlorobenzene and a member of phenylacetic acids. It is a conjugate acid of a chlorfenac(1-).",CHEMBL1895774,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1],O=C(O)c1cccc(Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,ZLKMOIHCHCMSFW-UHFFFAOYSA-N,,,CHEMBL1404320,,
+[C][C][C][C][C][C][C][C][C][C][=O],CCCCCCCCCC=O,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,KSMVZQYAVGTKIV-UHFFFAOYSA-N,8175.0,"This molecule is a colorless to light yellow liquid with a pleasant odor. Floats on water. Freezing point is 64 °F. (USCG, 1999)",CHEMBL2228377,,
+[C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],Cc1ccc(C(C)(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QCWXDVFBZVHKLV-UHFFFAOYSA-N,7390.0,"This molecule is a clear colorless liquid with an aromatic gasoline-like odor. (NTP, 1992)",CHEMBL1489547,,
+[Br][C][Br],BrCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FJBFPHVGVWTDIP-UHFFFAOYSA-N,3024.0,This molecule appears as a colorless liquid with a pleasant odor. Insoluble in water and denser than water. May be toxic by ingestion. Used as a solvent and as a motor fuel.,CHEMBL1229889,,
+[N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],Nc1cc(Cl)cc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQRLKWGPEVNVHT-UHFFFAOYSA-N,12281.0,This molecule is a dichloroaniline.,CHEMBL1451208,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GHVNFZFCNZKVNT-UHFFFAOYSA-N,2969.0,This molecule is a white crystalline solid with a rancid odor. Melting point 31.5 °C. Soluble in most organic solvents and in dilute nitric acid; non-toxic. Used to make esters for perfumes and fruit flavors and as an intermediate for food-grade additives.,CHEMBL107498,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][O],CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,0.0,,0.0,,,,0.0,,,,1.0,,FCGKUUOTWLWJHE-UHFFFAOYSA-N,,,CHEMBL224869,,
+[O].[O].[O].[O].[O].[O].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Mg+2],O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFUVDXOKPBAHMC-UHFFFAOYSA-N,,,CHEMBL3185902,,
+[C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KETHQOOVMIVLCH-UHFFFAOYSA-M,22561495.0,This molecule is a primary linear alkyl sulfate ester(1-).,,CCCCCCCCCOS(=O)(=O)[O-],
+[O][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],O=Cc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,GOUHYARYYWKXHS-UHFFFAOYSA-N,12088.0,"This molecule is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has a role as a plant metabolite. It is a member of benzaldehydes, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a 4-formylbenzoate.",CHEMBL113897,,
+[C][C][C][Branch1][C][Cl][C][Cl],CCC(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PQBOTZNYFQWRHU-UHFFFAOYSA-N,,,CHEMBL3181977,,
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(O)c1ccccc1,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BDCFWIDZNLCTMF-UHFFFAOYSA-N,12053.0,This molecule is a tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has a role as a Mycoplasma genitalium metabolite and a human xenobiotic metabolite. It is a tertiary alcohol and a member of benzyl alcohols. It derives from a hydride of a cumene.,CHEMBL3185495,,
+[O][=C][C][C][C][N][Ring1][Branch1],O=C1CCCN1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNJBEVLQSNELDL-UHFFFAOYSA-N,12025.0,"These molecules is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite., This molecule is a natural product found in Ascochyta medicaginicola, Microtropis japonica, and other organisms with data available.",CHEMBL276849,,
+[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],ClCc1ccccc1Cl,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BASMANVIUSSIIM-UHFFFAOYSA-N,,,CHEMBL3187054,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N],Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,INYDMNPNDHRJQJ-UHFFFAOYSA-N,11883.0,"This molecule appears as yellow to red solid or heated liquid with a slight odor. Solidifies in cool water. Solid and liquid sink in water. (USCG, 1999)",CHEMBL1489568,,
+[N][#C][C][Branch1][#C][N][=N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][C][C][C][C][Ring1][S],N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KYIKRXIYLAGAKQ-UHFFFAOYSA-N,74978.0,"This molecule appears as a white to light colored solid substance. Insoluble in water and more dense that water. May cause irritation to skin, eyes, and mucous membranes. May be toxic by ingestion. If exposed to high temperatures or flames this material may ignite and burn with an intense flame. Dust may form an explosive mixture in air.",CHEMBL3183745,,
+[C][=C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCCOC(=O)C=C,0.0,,0.0,0.0,1.0,1.0,1.0,1.0,1.0,,0.0,,KUDUQBURMYMBIJ-UHFFFAOYSA-N,75282.0,This molecule is a poly(ethylene glycol) compound terminated with acrylate groups.,CHEMBL3185327,,
+[C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCC[P+](CCCC)(CCCC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,BJQWBACJIAKDTJ-UHFFFAOYSA-N,,,CHEMBL3306056,,
+[N][#C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],N#CCc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,JOIYKSLWXLFGGR-UHFFFAOYSA-N,,,CHEMBL3560055,,
+[C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],COc1cccc(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PLDWAJLZAAHOGG-UHFFFAOYSA-N,,,CHEMBL3182998,,
+[C][C][C][C][C][C][C][C][N][C],CCCCCCCCNC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SEGJNMCIMOLEDM-UHFFFAOYSA-N,,,CHEMBL3184897,,
+[C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][Ring2][Ring1][Ring2],CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,0.0,,1.0,,1.0,0.0,0.0,,0.0,,,0.0,ZDOOQPFIGYHZFV-UHFFFAOYSA-N,,,CHEMBL3187204,,
+[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][O][Ring1][#C],CC1=C(C(=O)Nc2ccccc2)SCCO1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,21307.0,This molecule appears as off-white crystals. Systemic fungicide and seed protectant.,CHEMBL1231667,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,0.0,0.0,1.0,,1.0,0.0,,0.0,0.0,1.0,,0.0,JLQUFIHWVLZVTJ-UHFFFAOYSA-N,41384.0,This molecule is a viscous brown liquid.,CHEMBL2228572,,
+[C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C],Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDBIYWSVMRVKSG-UHFFFAOYSA-N,12572.0,"This molecule is a colorless solid. The technical product is a yellow to reddish-brown solid. Used as an insecticide for insect control on livestock, especially housefly control. It is no longer produced commercially in the U.S. (EPA, 1998)",CHEMBL3183014,,
+[C][C][=C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Ring1][=Branch2][=N][Ring1][=N],Cc1ccc2c(Br)cc(Br)c(O)c2n1,0.0,0.0,1.0,0.0,,0.0,,,1.0,1.0,1.0,,BNACJQWJZKPAPV-UHFFFAOYSA-N,65620.0,This molecule is a bromine-containing agent reported to have antifungal and antibacterial activity.,CHEMBL1394319,,
+[O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0,0.0,1.0,1.0,1.0,1.0,,0.0,0.0,0.0,1.0,0.0,IYRMWMYZSQPJKC-UHFFFAOYSA-N,5280863.0,"These molecules is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite, a human blood serum metabolite and a geroprotector. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Lotus ucrainicus, Visnea mocanera, and other organisms with data available., This molecule is a natural flavonoid which has been isolated from Delphinium, Witch-hazel, grapefruit, and other plant sources. This molecule is a yellow crystalline solid with a melting point of 276-278 degree centigrade. It is slightly soluble in water, and well soluble in hot ethanol and diethyl ether.",CHEMBL150,,
+[C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)COc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBLKWZIFZMJLFL-UHFFFAOYSA-N,6950526.0,"cid is 6950526,compound_name is (S)-1-Phenoxy-2-Propanol,cid_paras is 6950526,Molecular_Weight is 152.19,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 152.083729621,Monoisotopic_Mass is 152.083729621,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 97.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1327532,,
+[O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl],O=P1(NCCCl)OCCCN1CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HOMGKSMUEGBAAB-UHFFFAOYSA-N,3690.0,"This molecule is a parenterally administered alkylating agent similar to cyclophosphamide that is used in the treatment of several forms of cancer including lymphomas, sarcoma and advanced forms of solid organ cancer such as breast, testicular, ovarian, gastric and lung cancer. This molecule therapy is associated with minor transient serum enzyme elevations and has been linked to cases of acute liver injury, including acute cholestatic hepatitis and veno-occlusive disease.",CHEMBL1024,,
+[C][=C][C][=Branch1][C][=C][C],C=CC(=C)C,,,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RRHGJUQNOFWUDK-UHFFFAOYSA-N,6557.0,"This molecule is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.",CHEMBL1566132,,
+[C][C][Branch1][C][C][O],CC(C)O,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,KFZMGEQAYNKOFK-UHFFFAOYSA-N,3776.0,"Volatile, colorless liquid with a sharp musty odor like rubbing alcohol. Flash point of 53 °F. Vapors are heavier than air and mildly irritating to the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, soaps, window cleaners. Sold in 70% aqueous solution as rubbing alcohol., This molecule is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent. It is a secondary fatty alcohol and a secondary alcohol., An isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic., This molecule is an isomer of propyl alcohol with antibacterial properties. Although the exact mechanism of isopropanol's disinfecting action is not known, it might kill cells by denaturing cell proteins and DNA, interfering with cellular metabolism, and dissolving cell lipo-protein membranes. Isopropanol is used in soaps and lotions as an antiseptic., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Citrus hystrix, Malus pumila, and other organisms with data available., This molecule is an isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. Small amounts of this alcohol are produced naturally by gut microbial flora.",CHEMBL582,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(C)OC(=O)Nc1cccc(Cl)c1,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,CWJSHJJYOPWUGX-UHFFFAOYSA-N,2728.0,"This molecule is a brown chunky solid. (NTP, 1992)",CHEMBL104560,,61712.0
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)OC(=O)Nc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VXPLXMJHHKHSOA-UHFFFAOYSA-N,24685.0,This molecule is a colorless crystalline solid.,CHEMBL1080996,,
+[C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC=Cc1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHVOLFRBFDOUSH-UHFFFAOYSA-N,8439.0,"This molecule is a natural product found in Micromeria juliana, Murraya paniculata, and Asarum sieboldii with data available.",CHEMBL3184536,,
+[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O-1],CCCC(CCC)C(=O)[O-],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIJJYAXOARWZEE-UHFFFAOYSA-M,3549980.0,"This molecule is a branched chain organic acid that is used as therapy of epilepsy, bipolar disorders and migraine headaches and is a well known cause of several distinctive forms of acute and chronic liver injury.",,CCCC(CCC)C(=O)[O-],
+[C][C][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2],CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSDSWSVVBLHKDQ-UHFFFAOYSA-N,4583.0,"This molecule is a second generation fluoroquinolone that was previously used widely for therapy of mild-to-moderate bacterial infections, but which has been replaced by more potent and less toxic fluoroquinolones and is now used largely topically as eye and ear drops. This molecule has been linked to rare instances of acute hepatocellular injury.",CHEMBL4,,
+[C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,0.0,0.0,1.0,,,0.0,,,0.0,,,1.0,RYWSYCQQUDFMAU-UHFFFAOYSA-N,11310.0,This molecule is a member of naphthalenes.,CHEMBL1479848,,
+[C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][/C][=Branch1][#Branch1][=C][/N+1][=Branch1][C][=O][O-1][N][C],CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFRPSFYHXJZSBI-DHZHZOJOSA-N,3034287.0,"This molecule is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It is functionally related to a 2-chloropyridine.",CHEMBL259728,,
+[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring1],CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,1.0,,SOXAGEOHPCXXIO-UHFFFAOYSA-N,8633.0,This molecule is a monoterpenoid.,CHEMBL1597075,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],O=C(c1ccccc1)c1cc(Cl)ccc1O,0.0,0.0,,1.0,,,0.0,,0.0,0.0,1.0,0.0,OMWSZDODENFLSV-UHFFFAOYSA-N,,,CHEMBL3184892,,
+[O][C][C@][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O],OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LKDRXBCSQODPBY-VANKVMQKSA-N,2724552.0,This molecule is a D-tagatopyranose with an alpha-configuration at the anomeric center.,CHEMBL3183898,,
+[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][P],Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,VFTURGJPQCAITG-UHFFFAOYSA-N,21881620.0,"cid is 21881620,compound_name is Dtxcid8027872,cid_paras is 21881620,Molecular_Weight is 240.34,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 240.151415257,Monoisotopic_Mass is 240.151415257,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 382.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185564,,
+[C][C][Branch1][C][C][C][P+1][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C],CC(C)C[P+](C)(CC(C)C)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BIUUTLHYFPFWRB-UHFFFAOYSA-N,,,CHEMBL3306253,,
+[C][=C][C][C@][C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][C][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][P][C][Ring2][Branch1][S],C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHSPVGNDBQFQNR-OAUYYHDTSA-N,155628337.0,"cid is 155628337,compound_name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,5R,9S,10R)-12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate,cid_paras is 155628337,Molecular_Weight is 967.0,XLogP3 is -2.7,Hydrogen_Bond_Donor_Count is 14,Hydrogen_Bond_Acceptor_Count is 23,Rotatable_Bond_Count is 13,Exact_Mass is 966.43078848,Monoisotopic_Mass is 966.43078848,Topological_Polar_Surface_Area is 374,""Unit"":""Ų"",Heavy_Atom_Count is 67,Formal_Charge is 0,Complexity is 1750,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 23,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CC(OC2OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C2OC2OC(CO)C(O)C(O)C2O)C1C3,
+[C][C][C][C][C][C][C][C][P+1][Branch1][=Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,0.0,,,1.0,,,,,,,1.0,,WFIYFFUAOQKJJS-UHFFFAOYSA-N,,,CHEMBL3306890,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][=C][Ring2][Ring1][N],CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRADHMIOFJQKEZ-UHFFFAOYSA-N,18725.0,"This molecule is a yellow oily liquid. (NTP, 1992)",CHEMBL1425782,,
+[O][=C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Ring1][=C][C][C][O],O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,BPXVHIRIPLPOPT-UHFFFAOYSA-N,13286.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1869132,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][O][P][=Branch1][C][=O][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][N],Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,LLPMAOBOEQFPRE-UHFFFAOYSA-N,,,CHEMBL1603264,,312688.0
+[O][=P][Branch1][=Branch2][O][C][Branch1][Ring1][C][Cl][C][Cl][Branch1][=Branch2][O][C][Branch1][Ring1][C][Cl][C][Cl][O][C][Branch1][Ring1][C][Cl][C][Cl],O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ASLWPAWFJZFCKF-UHFFFAOYSA-N,26177.0,"This molecule is a clear colorless viscous liquid. Generally a super-cooled liquid at room temperature but may occasionally solidify when held at low temperatures for prolonged periods. (NTP, 1992)",CHEMBL3182032,,
+[O][=C][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][S][C][C][C][O][Ring1][Ring1],O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,OUPZKGBUJRBPGC-UHFFFAOYSA-N,17142.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL453863,,
+[C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O],Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O,0.0,0.0,,,,0.0,0.0,,,,,0.0,ZBNARPCCDMHDDV-UHFFFAOYSA-J,4407718.0,This molecule is an organosulfonate oxoanion that is the tetraanionic form of trypan blue. It is a conjugate base of a trypan blue sulfonic acid.,,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=C(O)c1ccc(O)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UIAFKZKHHVMJGS-UHFFFAOYSA-N,1491.0,"This molecule is a natural product found in Vaccinium, Cocos nucifera, and other organisms with data available.",CHEMBL328910,,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1],O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,0.0,,,,,,,1.0,,,1.0,,GJCHQJDEYFYWER-UHFFFAOYSA-N,3378440.0,"This molecule is a brownish gold solid. (NTP, 1992)",CHEMBL1535689,,295728.0
+[C][C][=C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],CC1=CC(C)(C)Nc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ZNRLMGFXSPUZNR-UHFFFAOYSA-N,8981.0,"This molecule appears as dark cloudy copper-colored or yellow liquid. Odorless. (NTP, 1992)",CHEMBL294154,,30541.0
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][Ring1][Branch2],Cc1cc(=O)oc2cc(O)cc(O)c12,0.0,0.0,1.0,0.0,,0.0,,,0.0,,1.0,,QNVWGEJMXOQQPM-UHFFFAOYSA-N,5354284.0,"This molecule is a yellow powder. Fluoresces blue. Absorbs ultraviolet light. (NTP, 1992)",CHEMBL12252,,3930.0
+[C][C][Branch1][C][C][C][N][C][C][Branch1][C][C][C],CC(C)CNCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJBCRXCAPCODGX-UHFFFAOYSA-N,8085.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Insoluble in water and less dense than water. Hence floats on water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL3187581,,
+[C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],CNC1(c2ccccc2Cl)CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YQEZLKZALYSWHR-UHFFFAOYSA-N,3821.0,"This molecule is a parenterally administered, general anesthetic used largely for short term diagnostic and surgical procedures, but which has been limited in use because of its psychological side effects including vivid hallucinations, agitation and confusion. This molecule also has major abuse potential and is used illicitly as a recreational drug. Long term ketamine use can cause inflammation and irritation to the urinary bladder and urethra, and similar changes have recently been described in the biliary tract, resulting in an acute or chronic cholestatic liver injury that can resemble sclerosing cholangitis.",CHEMBL742,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SKQDKFOTIPJUSV-UHFFFAOYSA-N,,,CHEMBL418192,,
+[O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch2],O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,0.0,0.0,1.0,,1.0,,,,1.0,,1.0,0.0,ZZIALNLLNHEQPJ-UHFFFAOYSA-N,5281707.0,"This molecule is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It is functionally related to a coumestan.",CHEMBL30707,,14989.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1],COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,0.0,,1.0,,1.0,1.0,,1.0,1.0,0.0,,,WUADCCWRTIWANL-UHFFFAOYSA-N,5280373.0,"This molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has a role as a phytoestrogen, a plant metabolite, an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a biochanin A(1-)., This molecule is under investigation in clinical trial NCT02174666 (Isoflavone Treatment for Postmenopausal Osteopenia.)., This molecule is a natural product found in Dalbergia oliveri, Dalbergia sissoo, and other organisms with data available., This molecule is an isoflavone derivative isolated from red clover Trifolium pratense with anticarcinogenic properties. Treating MCF-7 human breast carcinoma cells with biochanin A alone caused the accumulation of CYP1A1 mRNA and an increase in CYP1A1-specific 7-ethoxyresorufin O-deethylase (EROD) activity in a dose dependent manner. Biochanin A may be a natural ligand to bind on aryl hydrocarbon receptor acting as an antagonist/agonist of the pathway. (A7920). Biochanin A suppress nuclear factor-kappaB-driven interleukin-6 (IL6) expression. In addition to its physiologic immune function as an acute stress cytokine, sustained elevated expression levels of IL6 promote chronic inflammatory disorders, aging frailty, and tumorigenesis. (A7921). Biochanin A induces a decrease in invasive activity of U87MG cells in a dose-related manner. (A7922). Biochanin A activates peroxisome proliferator-activated receptors (PPAR) PPARalpha, PPARgamma, and adipocyte differentiation in vitro of 3T3-L1 preadipocytes, suggesting potential value of isoflavones, especially biochanin A and their parent botanicals, as antidiabetic agents and for use in regulating lipid metabolism. (A7923).",CHEMBL131921,,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2],O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,0.0,0.0,1.0,,1.0,1.0,1.0,1.0,0.0,,1.0,,RTIXKCRFFJGDFG-UHFFFAOYSA-N,5281607.0,"These molecules is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol., This molecule is a natural product found in Scutellaria amoena, Lonicera japonica, and other organisms with data available., This molecule is found in carrot. Chrysin is a naturally occurring flavone chemically extracted from the blue passion flower (Passiflora caerulea). Honeycomb also contains small amounts. It is also reported in Oroxylum indicum or Indian trumpetflower. (Wikipedia).",CHEMBL117,,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.0,0.0,1.0,,1.0,1.0,,1.0,1.0,0.0,1.0,1.0,KZNIFHPLKGYRTM-UHFFFAOYSA-N,5280443.0,"This molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate., This molecule is a natural product found in Verbascum lychnitis, Carex fraseriana, and other organisms with data available., This molecule is a plant-derived flavonoid that has significant promise as a skin cancer chemopreventive agent. This molecule inhibits the expression of involucrin (hINV), a marker of keratinocyte differentiation, is increased by differentiating agents via a protein kinase Cdelta (PKCdelta), Ras, MEKK1, MEK3 cascade that increases AP1 factor level and AP1 factor binding to DNA elements in the hINV promoter. This molecule suppresses the 12-O-tetradeconylphorbol-13-acetate-dependent increase in AP1 factor expression and binding to the hINV promoter and the increase in hINV promoter activity. This molecule also inhibits the increase in promoter activity observed following overexpression of PKCdelta, constitutively active Ras, or MEKK1. The suppression of PKCdelta activity is associated with reduced phosphorylation of PKCdelta-Y311. Activation of hINV promoter activity by the green tea polyphenol, (-)-epigellocathecin-3-gallate, is also inhibited by apigenin, suggesting that the two chemopreventive agents can produce opposing actions in keratinocytes. (A7924). This molecule, a flavone abundantly found in fruits and vegetables, exhibits antiproliferative, anti-inflammatory, and antimetastatic activities through poorly defined mechanisms. This flavonoid provides selective activity to promote caspase-dependent-apoptosis of leukemia cells and uncover an essential role of PKCdelta during the induction of apoptosis by apigenin. (A7925). This molecule markedly induces the expression of death receptor 5 (DR5) and synergistically acts with exogenous soluble recombinant human tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) to induce apoptosis in malignant tumor cells. On the other hand, apigenin-mediated induction of DR5 expression is not observed in normal human peripheral blood mononuclear cells. Moreover, apigenin does not sensitize normal human peripheral blood mononuclear cells to TRAIL-induced apoptosis. (A7926).",CHEMBL28,,
+[O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,,,,,1.0,1.0,,1.0,0.0,0.0,1.0,,VGEREEWJJVICBM-UHFFFAOYSA-N,4788.0,"This molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It is functionally related to a dihydrochalcone., This molecule is a natural dihydrochalcone found in apples and many other fruits., This molecule is a natural product found in Malus doumeri, Populus candicans, and other organisms with data available.",CHEMBL45068,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PJMPHNIQZUBGLI-UHFFFAOYSA-N,3345.0,"This molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide.",CHEMBL596,,
+[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZPAKPRAICRBAOD-UHFFFAOYSA-N,3335.0,This molecule is a member of biphenyls and a 4-oxo monocarboxylic acid. It has a role as a non-steroidal anti-inflammatory drug.,CHEMBL277522,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,0.0,,,,0.0,,0.0,1.0,0.0,,,,RZTAMFZIAATZDJ-UHFFFAOYSA-N,3333.0,"This molecule is a second generation calcium channel blocker and commonly used antihypertensive agent. This molecule therapy has been associated with a low rate of serum enzyme elevations, but has not been convincingly linked to instances of clinically apparent, acute liver injury.",CHEMBL1480,,
+[N][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)OCC(COC(N)=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WKGXYQFOCVYPAC-UHFFFAOYSA-N,3331.0,This molecule is a dicarbamate derivative anticonvulsant that is typically used in combination with other antiepileptic medications for refractory partial onset or generalized seizures. This molecule has been associated with multiple cases of aplastic anemia and acute liver failure and its use is now restricted.,CHEMBL1094,,
+[C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CCNC(C)Cc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,DBGIVFWFUFKIQN-UHFFFAOYSA-N,3337.0,"This molecule is a secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. This molecule was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a secondary amino compound and a member of (trifluoromethyl)benzenes.",CHEMBL87493,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2],COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFCCBBNQPIMUJI-UHFFFAOYSA-N,54744.0,"This molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It is functionally related to a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid.",CHEMBL3186163,,
+[C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,HOQADATXFBOEGG-UHFFFAOYSA-N,32872.0,This molecule is a colorless oil. Non corrosive. Used as an insecticide.,CHEMBL1882342,,
+[C][S][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#C],CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,1.0,0.0,HDHLIWCXDDZUFH-UHFFFAOYSA-N,91590.0,"This molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It is functionally related to a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine.",CHEMBL3185551,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZESRJSPZRDMNHY-YFWFAHHUSA-N,6166.0,"This molecule is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It is a mineralocorticoid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. It is functionally related to a progesterone.",CHEMBL1498,,157652.0
+[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,,,,,,,,0.0,,0.0,,,FMTDIUIBLCQGJB-SEYHBJAFSA-N,,,CHEMBL1591,,
+[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][=Branch2],CCC1(C)CC(=O)NC(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ORRZGUBHBVWWOP-UHFFFAOYSA-N,2310.0,"This molecule is a white crystalline solid. Sublimes at 212 °F and 200 mm pressure. (NTP, 1992)",CHEMBL1214192,,
+[O][=C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P],O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,FJUKDAZEABGEIH-UHFFFAOYSA-N,68186.0,"This molecule is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has a role as a dopaminergic antagonist and a serotonergic antagonist. It is an azaspiro compound, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of piperidines.",CHEMBL79834,,44993.0
+[N][C][=Branch1][C][=S][N][N][C][Branch1][C][N][=S],NC(=S)NNC(N)=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCOYHFNCTWXETP-UHFFFAOYSA-N,2724564.0,"This molecule is a brown powder. (NTP, 1992)",CHEMBL541231,,
+[N][C][=Branch1][C][=S][C][Branch1][C][N][=S],NC(=S)C(N)=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,OAEGRYMCJYIXQT-UHFFFAOYSA-N,,,CHEMBL3184806,,
+[C][C][C][N][Ring1][Ring1][P][=Branch1][C][=O][Branch1][#Branch1][N][C][C][Ring1][Ring1][C][N][C][C][Ring1][Ring1][C],CC1CN1P(=O)(N1CC1C)N1CC1C,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,AVUYXHYHTTVPRX-UHFFFAOYSA-N,60976.0,This molecule is a phosphoramide.,CHEMBL3560981,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Oc1ccccc1)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ROORDVPLFPIABK-UHFFFAOYSA-N,7597.0,This molecule is a carbonate ester that is the diphenyl ester of carbonic acid.,CHEMBL3188080,,
+[C][Hg][Cl],C[Hg]Cl,0.0,0.0,0.0,,0.0,,1.0,,1.0,1.0,,1.0,BABMCXWQNSQAOC-UHFFFAOYSA-M,409301.0,"This molecule appears as white microcrystals or crystals. (NTP, 1992)",,C[Hg]Cl,
+[S][=C][NH1][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],S=c1[nH]cnc2[nH]cnc12,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,GLVAUDGFNGKCSF-UHFFFAOYSA-N,667490.0,"This molecule is a purine analogue that is effective both as an anticancer and an immunosuppressive agent, and is used to treat leukemia and autoimmune diseases as a corticosteroid-sparing agent. Mercaptopurine therapy is associated with a high rate of serum aminotransferase elevations which can be accompanied by jaundice. In addition, mercaptopurine has been linked to instances of clinically apparent acute liver injury and long term therapy to nodular regenerative hyperplasia.",CHEMBL1425,,
+[Hg+2],[Hg+2],0.0,1.0,1.0,,,1.0,1.0,,,1.0,,1.0,BQPIGGFYSBELGY-UHFFFAOYSA-N,26623.0,"This molecule is a divalent metal cation, a mercury cation and a monoatomic dication. It has a role as an Escherichia coli metabolite.",,[Hg+2],
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=N][N],CCCCCCCCCCCCNC(=N)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,HILAYQUKKYWPJW-UHFFFAOYSA-N,8204.0,"This molecule is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a This molecule(1+).",CHEMBL74474,,41259.0
+[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(Cc1cccs1)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNJJXZKZRAWDPF-UHFFFAOYSA-N,4098.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1411979,,
+[C][O][C][=N][N][Branch1][=N][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][S][Ring1][=C],COc1nn(CSP(=S)(OC)OC)c(=O)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,MEBQXILRKZHVCX-UHFFFAOYSA-N,13709.0,"This molecule appears as colorless crystals. This material is used as a non-systemic insecticide. (EPA, 1998)",CHEMBL226651,,
+[N][C][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][#C],NC1=NCC2c3ccccc3Cc3ccccc3N12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,WHWZLSFABNNENI-UHFFFAOYSA-N,3241.0,"This molecule is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.",CHEMBL1106,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PGTVWKLGGCQMBR-FLBATMFCSA-N,6918305.0,"This molecule is the 3β-methylated synthetic analog of [allopregnanolone], a metabolite of [progesterone]. This molecule belongs to a class of compounds referred to as neurosteroids. Endogenous neurosteroids, which comprise certain metabolites of progesterone and deoxycorticosterone, bind potently and specifically to GABAA receptors to enhance their inhibitory effects, and are thus known to have anxiolytic, analgesic, anticonvulsant, sedative, hypnotic, and anesthetic properties.  This molecule, similar to its endogenous counterparts, is a positive allosteric modulator of GABAA receptors. It was approved by the US FDA in March 2022 for the treatment of seizures associated with CDKL5 deficiency disorder (CDD), becoming the first FDA-approved treatment indicated specifically for CDD.",CHEMBL1568698,,
+[O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,VJGGHXVGBSZVMZ-QIZQQNKQSA-M,,,,O=C([O-])CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(Cl)c1,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,IULOBWFWYDMECP-UHFFFAOYSA-N,,,CHEMBL71685,,38506.0
+[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=C],NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POGQSBRIGCQNEG-UHFFFAOYSA-N,129228.0,This molecule is a unique anticonvulsant that is used in combination with other agents as therapy of severe forms of seizure disorders. This molecule therapy is associated with a low rate of transient serum enzyme elevations and with rare instances of clinically apparent liver injury.,CHEMBL1201754,,
+[C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=C][Ring1][S],COc1ccc(C=CC(=O)OCCC(C)C)cc1,0.0,0.0,,,,0.0,0.0,,,,0.0,0.0,UBNYRXMKIIGMKK-UHFFFAOYSA-N,1549789.0,This molecule is a cinnamate ester.,CHEMBL3186862,,
+[O][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JXZZEXZZKAWDSP-UHFFFAOYSA-N,33625.0,This molecule is a member of tryptamines.,CHEMBL279516,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMAHVRVKBSHMJX-UHFFFAOYSA-M,,,CHEMBL3182216,,
+[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],Clc1ccc2cc3ccccc3cc2c1,0.0,,1.0,,,,,0.0,0.0,,,1.0,OWFINXQLBMJDJQ-UHFFFAOYSA-N,,,CHEMBL3187451,,
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LSBXQLQATZTAPE-UHFFFAOYSA-N,,,CHEMBL3186788,,
+[F][/C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][/C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2,0.0,0.0,1.0,,0.0,0.0,,,0.0,,,0.0,XNDCPFTULXRWQH-HNENSFHCSA-N,15858955.0,"cid is 15858955,compound_name is YM-53601 free base,cid_paras is 15858955,Molecular_Weight is 336.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 336.16379146,Monoisotopic_Mass is 336.16379146,Topological_Polar_Surface_Area is 28.3,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 528,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL404406,,
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KQDRVXQXKZXMHP-LLVKDONJSA-N,9838712.0,"This molecule has been used in trials studying the treatment and prevention of Breast Cancer, Metastatic Breast Cancer, Pancreatectomy for Chronic Pancreatitis, Islet Transplantation in Diabetes Mellitus Type 1, and Pancreatic Islet Transplantation in Type 1 Diabetes Mellitus.",CHEMBL191413,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,,0.0,PGAXJQVAHDTGBB-UHFFFAOYSA-N,,,CHEMBL333177,,71658.0
+[C][C][C][N+1][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCC[n+]1ccn(C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XOZHIVUWCICHSQ-UHFFFAOYSA-N,11750474.0,"cid is 11750474,compound_name is 1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide,cid_paras is 11750474,Molecular_Weight is 419.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 4,Exact_Mass is 419.04081729,Monoisotopic_Mass is 419.04081729,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 477,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3188663,,
+[Br][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Brc1c2ccccc2cc2ccccc12,0.0,,0.0,,1.0,,1.0,,0.0,,,1.0,ZIRVQSRSPDUEOJ-UHFFFAOYSA-N,,,CHEMBL3183594,,
+[C][C][O][/C][=C][\N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CCO/C=C1\N=C(c2ccccc2)OC1=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SJHPCNCNNSSLPL-NTMALXAHSA-N,1712093.0,"This molecule is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone.",CHEMBL3188911,,
+[C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][N][C][C][=C][Ring2][Ring1][Branch2][Cl],CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KRVOJOCLBAAKSJ-KSSFIOAISA-N,9952220.0,"This molecule is an optically active form of nemonapride having (2S,3S)-configuration. It is an enantiomer of a (2R,3R)-nemonapride.",CHEMBL274491,,43183.0
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C],CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NTJOBXMMWNYJFB-UHFFFAOYSA-N,2159.0,"This molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic amine, a sulfone, a member of benzamides and an aromatic amide.",CHEMBL243712,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Ring1][O][C][C][Ring2][Ring1][Ring1],COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MKJIEFSOBYUXJB-UHFFFAOYSA-N,6018.0,"These molecules are agents that cause a depletion of neuroactive peptides such as dopamine in nerve terminals and are used to treat chorea due to neurodegenerative diseases (such as Huntington chorea) or dyskinesias due to neuroleptic medications (tardive dyskinesia). As of 2019, three VMAT2 inhibitors have become available in the United States for management of dyskinesia syndromes, each with a somewhat different spectrum of approved indications: tetrabenazine (Xenazine and generics: 2008), deutetrabenazine (Austedo: 2017) and valbenazine (Ingressa: 2017). The VMAT2 inihibitors have not been associated with serum enzyme elevations during therapy or linked to instances of clinically apparent liver injury, but they have had limited general clinical use.",CHEMBL117785,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HDDNYFLPWFSBLN-XYPWUTKMSA-N,68600.0,"This molecule is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It is functionally related to a tropine.",CHEMBL1476871,,
+[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VVUYWASZNMYQPF-UHFFFAOYSA-M,,,CHEMBL3188457,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Ring1][O],COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,,VNKBTWQZTQIWDV-UHFFFAOYSA-N,71482.0,"This molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is functionally related to an oxazolo[4,5-b]pyridin-2(3H)-one.",CHEMBL1867031,,
+[C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],CNC(=O)/C=C(\C)OP(=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRTSDMXIXPKRQR-AATRIKPKSA-N,5371562.0,"This molecule appears as colorless crystals with a mild ester odor, commercial product is a reddish-brown solid. Used as a fast acting insecticide with both systemic and contact action against a wide range of pests on cotton, sugar cane, tobacco, potatoes, peanuts, tomatoes, and ornamentals. Very toxic.",CHEMBL2272785,,
+[C][C][O][C][=C][C][=Ring1][Branch1][S][S][C][C][=C][O][C][=Ring1][Branch1][C],Cc1occc1SSc1ccoc1C,0.0,,0.0,,0.0,0.0,0.0,,0.0,1.0,0.0,1.0,OHDFENKFSKIFBJ-UHFFFAOYSA-N,526624.0,"These molecules is a member of the class of furans that is disulfane in which both hydrogen's are substituted by 2-methylfuran-3-yl groups. It is a flavouring agent found in meat. It has a role as a human metabolite, a flavouring agent, a plant metabolite, a mammalian metabolite and a Maillard reaction product. It is a member of furans and an organic disulfide.",CHEMBL3185064,,
+[C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,0.0,0.0,0.0,0.0,,0.0,,,0.0,1.0,1.0,0.0,ZGNITFSDLCMLGI-UHFFFAOYSA-N,11193251.0,This molecule is an organofluorine insecticide. It has a role as a ryanodine receptor modulator. It is functionally related to a phthalamide.,CHEMBL563789,,
+[C][C][=C][C][=Branch1][C][=O][C][C],CC=CC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEWIGMWODIRUJM-UHFFFAOYSA-N,140619571.0,"cid is 140619571,compound_name is CID 140619571,cid_paras is 140619571,Molecular_Weight is 98.14,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 2,Exact_Mass is 98.073164938,Monoisotopic_Mass is 98.073164938,Topological_Polar_Surface_Area is 1,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0.0,Complexity is 64.6,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 1.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL3186070,,
+[C][C][O][C][C][C][Ring1][Branch1][=O],CC1OCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FCWYQRVIQDNGBI-UHFFFAOYSA-N,18522.0,"This molecule is a member of oxolanes., This molecule is a natural product found in Aloe africana, Mangifera indica, and Nicotiana tabacum with data available.",CHEMBL3188615,,
+[C][C][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=O],CC1CCCC(=O)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JDXJKLGWPNXSHL-UHFFFAOYSA-N,3321360.0,"CID is 3321360,compound_name is 3-Methylcyclohexane-1,2-dione,cid_paras is 3321360,Molecular_Weight is 126.15,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 126.068079557,Monoisotopic_Mass is 126.068079557,Topological_Polar_Surface_Area is 34.1,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 149.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Boiling_Point is 69.00to72.00°C.@1.00mmHg,Melting_Point is 64-65°C,Solubility is insolubleinwater",CHEMBL190613,,
+[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C],CC1=C(O)C(=O)OC1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UNYNVICDCJHOPO-UHFFFAOYSA-N,62835.0,This molecule is a butenolide. It has a role as a metabolite.,CHEMBL3185688,,
+[C][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1],CCCCCc1ccco1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,,YVBAUDVGOFCUSG-UHFFFAOYSA-N,19602.0,"This molecule is a member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a pentyl group. It is found in many heat-processed foods and drinks. It has a role as an Aspergillus metabolite, a human urinary metabolite, a volatile oil component, an insect repellent, a flavouring agent, a plant growth stimulator and a bacterial metabolite.",CHEMBL3182720,,
+[C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],c1cnc2c(n1)CCCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XCZPDOCRSYZOBI-UHFFFAOYSA-N,36822.0,This molecule is a member of pyrazines.,CHEMBL3182352,,
+[C][C][C][C][C][=C][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=C][Ring1][=C],CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FHPXUJKXLCUVKJ-UHFFFAOYSA-M,,,,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1,
+[C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,FEACTMUAXQJDBH-VHEBQXMUSA-M,,,,Cc1cc(S(=O)(=O)[O-])ccc1N=Nc1c(O)ccc2ccccc12,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][=N][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N],Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SQOXGXCYIDDLGW-UHFFFAOYSA-M,,,,Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1,
+[N][C][C][=N][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S],Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,1.0,OZQDLJNDRVBCST-SHUUEZRQSA-N,65114.0,"This molecule is a white crystalline powder. (NTP, 1992)",CHEMBL1334069,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N],CCNc1nc(Cl)nc(NC(C)(C)C)n1,0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,FZXISNSWEXTPMF-UHFFFAOYSA-N,22206.0,"This molecule is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It is functionally related to a 6-chloro-1,3,5-triazine-2,4-diamine.",CHEMBL1888237,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBMKAUGHUNFTOL-UHFFFAOYSA-N,2720.0,"Crystals; white powder. (NTP, 1992), This molecule is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent., A thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p812), This molecule is a Thiazide Diuretic. The physiologic effect of chlorothiazide is by means of Increased Diuresis., This molecule is a short-acting, benzothiadiazinesulfonamide derivative and prototypical thiazide diuretic. This molecule is excreted unchanged by the kidneys.",CHEMBL842,,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1],Oc1c(Cl)cc(Cl)c2cccnc12,0.0,,1.0,,,,0.0,,1.0,1.0,1.0,1.0,WDFKMLRRRCGAKS-UHFFFAOYSA-N,2722.0,"This molecule is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It is functionally related to a quinolin-8-ol.",CHEMBL1200596,,
+[N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=O)OCC(O)COc1ccc(Cl)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SKPLBLUECSEIFO-UHFFFAOYSA-N,2724.0,"This molecule is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It is functionally related to a chlorphenesin and a carbamic acid.",CHEMBL607710,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,,1.0,ZPEIMTDSQAKGNT-UHFFFAOYSA-N,2726.0,"This molecule is a phenothiazine that was once the most commonly prescribed antipsychotic agent, but that is now rarely used. This molecule can cause mild and transient serum enzyme elevations and is also a well known cause of clinically apparent acute and chronic cholestatic liver injury.",CHEMBL71,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCCn1cc[n+](C)c1,0.0,,0.0,1.0,,,,1.0,0.0,,1.0,,BMKLRPQTYXVGNK-UHFFFAOYSA-N,,,CHEMBL3306830,,
+[O][=Cr][=Branch1][C][=O][Branch1][C][O-1][O][Cr][=Branch1][C][=O][=Branch1][C][=O][O-1],O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-],0.0,,0.0,,0.0,0.0,,1.0,0.0,0.0,,1.0,SOCTUWSJJQCPFX-UHFFFAOYSA-N,24503.0,This molecule is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.,,O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-],
+[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl],O=P(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XHXFXVLFKHQFAL-UHFFFAOYSA-N,24813.0,This molecule appears as a colorless fuming liquid with a pungent odor. Density 14.0 lb / gal. Very toxic by inhalation and corrosive to metals and tissue. Used in gasoline additives and hydraulic fluids.,CHEMBL3183103,,
+[C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P],CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,SRRJCDUOSQWHGS-UHFFFAOYSA-M,4306558.0,This molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonate groups of Guinee green B(1+). It is a conjugate base of a Guinee green B(1+).,,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,KIIVFWSIMRWBKW-UHFFFAOYSA-N,21058.0,"This molecule is an off-white solid. (NTP, 1992)",CHEMBL1404169,,262147.0
+[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,1.0,0.0,1.0,,0.0,0.0,,1.0,1.0,,1.0,1.0,LRBQNJMCXXYXIU-PPKXGCFTSA-N,16129778.0,"This molecule is a light yellow to tan solid with a faint odor. Sinks and mixes with water. (USCG, 1999)",CHEMBL506247,,174105.0
+[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCOC(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,3100.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. It is also commonly used as a mild sleeping aid. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL657,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)c1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QSSJZLPUHJDYKF-UHFFFAOYSA-N,7455.0,"Opaque colorless to white shiny crystalline solid. Intense unpleasant odor. (NTP, 1992)",CHEMBL1480173,,281492.0
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,RYQOGSFEJBUZBX-UHFFFAOYSA-N,94280.0,This molecule is a member of acridines.,CHEMBL1328913,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O],COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,HSUGRBWQSSZJOP-RTWAWAEBSA-N,39186.0,This molecule is a first generation calcium channel blocker that is widely used in the therapy of hypertension and angina pectoris. Diltiazem therapy is associated with serum enzyme elevations and has been linked to rare instances of clinically apparent liver injury.,CHEMBL23,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)C=Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BWHOZHOGCMHOBV-UHFFFAOYSA-N,15909.0,This molecule is a natural product found in Polygala senega and Basella alba with data available.,CHEMBL3187978,,
+[C][C][=C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][#Branch1][=O],Cc1c[nH]c(=S)[nH]c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZLAQATDNGLKIEV-UHFFFAOYSA-N,720471.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL3186154,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C@H1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@@H1][Branch1][Branch1][C][Ring2][Ring2][=Branch1][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2],COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JFXBEKISTKFVAB-AJQTZOPKSA-N,21233.0,This molecule is a member of isoquinolines.,CHEMBL1259,,
+[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,XEYBRNLFEZDVAW-ARSRFYASSA-N,5280360.0,"This molecule is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. This molecule is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin E2(1-).",CHEMBL548,,
+[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,,0.0,0.0,PXGPLTODNUVGFL-YNNPMVKQSA-N,5280363.0,"This molecule is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-).",CHEMBL815,,
+[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],CC12CCC(CC1)C(C)(C)O2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEEGYLXZBRQIMU-UHFFFAOYSA-N,2758.0,"This molecule is a colorless liquid with a camphor-like odor. Spicy cooling taste. (NTP, 1992)",CHEMBL485259,,180200.0
+[C][=C][O][C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],C=COCC1CCC(CO)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,INRGAWUQFOBNKL-UHFFFAOYSA-N,163934.0,This molecule is a primary alcohol.,CHEMBL3185845,,
+[C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)/C=C/C1=C(C)CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PSQYTAPXSHCGMF-BQYQJAHWSA-N,638014.0,This molecule is a colorless to light yellow liquid with an odor of cedar wood. In very dilute alcoholic solution the odor resembles odor of violets. Used in perfumery.,CHEMBL559945,,
+[C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O],CC(=O)NC1CCSC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NRFJZTXWLKPZAV-UHFFFAOYSA-N,14520.0,This molecule is a N-acyl-amino acid.,CHEMBL2104457,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][S],CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,0.0,,0.0,0.0,,,,0.0,0.0,,1.0,,HQVZOORKDNCGCK-UHFFFAOYSA-N,2799.0,This molecule is a diarylmethane.,CHEMBL1476605,,
+[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],CC1COc2ccccc2N1C(=O)C(Cl)Cl,0.0,0.0,1.0,,0.0,,,1.0,1.0,0.0,0.0,1.0,PFJJMJDEVDLPNE-UHFFFAOYSA-N,62306.0,This molecule is a benzoxazine.,CHEMBL2269059,,
+[C][C][Branch1][C][N][C][N],CC(N)CN,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AOHJOMMDDJHIJH-UHFFFAOYSA-N,6567.0,This molecule appears as a colorless liquid with an ammonia-like odor. Strongly irritates skin and tissue.,CHEMBL1319459,,
+[C][C][C][Branch1][C][C][O],CCC(C)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTANRVKWQNVYAZ-UHFFFAOYSA-N,6568.0,"This molecule appears as a clear colorless liquid with an alcohol odor. Flash point below 0 °F. Less dense than water. Vapors heavier than air. Soluble in water. Moderately irritates the eyes and skin. Prolonged and repeated contact may cause defatting and drying of the skin. Vapors may irritate the nose, throat and respiratory tract. May be harmful by ingestion., This molecule is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane., This molecule is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.",CHEMBL45462,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC,0.0,,,,,,,,,,,,LFVVNPBBFUSSHL-UHFFFAOYSA-N,2090.0,This molecule is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has a role as an antibacterial agent.,CHEMBL1195210,,
+[C][C][Branch1][C][O][C][N],CC(O)CN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXKKHQJGJAFBHI-UHFFFAOYSA-N,4.0,"This molecule appears as a colorless liquid with a slight ammonia-like odor. Less dense than water and soluble in water. Flash point 165 °F. Corrosive to metals and tissue. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used in plastics, paints, cutting oils, and specialized cleaning compounds.",CHEMBL326602,,
+[C][O][/N][=C][Branch2][Branch1][C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][Branch1][C][O-1][=N][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VAAUVRVFOQPIGI-SPQHTLEESA-L,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1,
+[O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],O=c1oc2cc(O)ccc2s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SLYPOVJCSQHITR-UHFFFAOYSA-N,72139.0,"This molecule is a 1,3-benzoxathiole having a hydroxy substituent at the 6-position. It has a role as an antiseborrheic.",CHEMBL442687,,
+[C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],C=CCc1ccc(O)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RRAFCDWBNXTKKO-UHFFFAOYSA-N,3314.0,"This molecule appears as clear colorless pale yellow or amber-colored liquid. Odor of cloves. Spicy pungent taste. (NTP, 1992)",CHEMBL42710,,
+[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][/C][Branch1][C][N][=N][/N+1][=Branch1][C][=O][O-1],COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCWZGJVSDFYRIX-YFKPBYRVSA-N,39836.0,"This molecule is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha-amino acid ester, a L-arginine derivative, a N-nitro compound and a methyl ester. It is a conjugate base of a This molecule(1+).",CHEMBL7890,,
+[C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O],CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O,0.0,0.0,1.0,,,,,,0.0,,,1.0,WIXFIQKTHUVFDI-UHFFFAOYSA-M,3768578.0,"This molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.",,CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][S][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Ring1][#C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][O],Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JGPJQFOROWSRRS-UHFFFAOYSA-N,65889.0,This molecule is an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound.,CHEMBL280164,,7875.0
+[C][C@H1][Branch2][Ring1][Ring2][N][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LZFZMUMEGBBDTC-CFVMTHIKSA-N,37888454.0,"cid is 37888454,compound_name is R9UX8SQ7BZ,cid_paras is 37888454,Molecular_Weight is 348.4,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 348.16852187,Monoisotopic_Mass is 348.16852187,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 490.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184562,,
+[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][N][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][=N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O],CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,0.0,0.0,0.0,,,0.0,,,0.0,,1.0,,ZKWQQXZUCOBISE-QTRVKGKASA-N,,,,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC(C)=O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,
+[C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2][Br],COc1c(Br)cc(Br)c(C)c1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NMPPAMFEYWGNCI-UHFFFAOYSA-N,,,CHEMBL3187774,,
+[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2].[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,1.0,0.0,1.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,ZBKWXCDJHKAWLQ-PYZZOPDBSA-N,142066353.0,"cid is 142066353,compound_name is (S)-[(4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol,cid_paras is 142066353,Molecular_Weight is 648.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 648.36755603,Monoisotopic_Mass is 648.36755603,Topological_Polar_Surface_Area is 91.2,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 457.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,
+[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C],CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WKEMJKQOLOHJLZ-UHFFFAOYSA-N,123606.0,"This molecule is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine.",CHEMBL1505,,
+[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O],O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,CFZXDJWFRVEWSR-BUHFOSPRSA-N,,,CHEMBL1091250,,
+[C][C][=Branch1][C][=O][O][Cr][Branch1][C][O][O][C][Branch1][C][C][=O].[C][C][=Branch1][C][=O][O][Cr][Branch1][C][O][O][C][Branch1][C][C][=O].[C][C][=Branch1][C][=O][O][Cr][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KDYFYAUIXHZPBG-UHFFFAOYSA-E,,,,CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O,
+[C][O][C@H1][C][C][Branch2][Branch2][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring1][C@H1][O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][O][C@H1][Ring1][#C][C@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][S][C@][Branch1][C][C][C][C][C@][Branch2][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][P][C@@H1][Branch1][C][C][C@@H1][O][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][=C][O][C][O][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C][O][Ring2][Ring2][Branch1][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][N][O][C],CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,1.0,RWVUEZAROXKXRT-VQTXYILKSA-M,,,,COC1CC(OC2CC(C3OC(C)(O)C(C)CC3C)OC2C2(C)CCC(C3(C)CCC4(CC(O)C(C)C(C(C)C5OC(O)(CC(=O)[O-])C(C)C(OC)C5OC)O4)O3)O2)OC(C)C1OC,
+[C][=C][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][=Branch1][=O],C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,0.0,1.0,0.0,,,1.0,1.0,,1.0,,0.0,,YIJYFLXQHDOQGW-UHFFFAOYSA-N,,,CHEMBL3185865,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C][Branch1][C][C][Branch1][C][C][C],C=C(C)C(=O)OCCNC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BEWCNXNIQCLWHP-UHFFFAOYSA-N,,,CHEMBL3182038,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],NS(=O)(=O)c1ccccc1OC(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HIFGQHGWMTZMOH-UHFFFAOYSA-N,,,CHEMBL3188268,,
+[O][=C][=N][C][C][C][C][C][C][Branch1][Branch1][C][N][=C][=O][C][Ring1][#Branch2],O=C=NCC1CCCC(CN=C=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSCLFFBWRKTMTE-UHFFFAOYSA-N,,,CHEMBL3184736,,
+[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,KMPWYEUPVWOPIM-FGVBSWQGSA-N,,,CHEMBL2357353,,
+[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O],Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,,,,,,,,,,0.0,,,HOUSDILKOJMENG-UHFFFAOYSA-N,,,CHEMBL87223,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(O)c1ccccc1O.Oc1cccc2cccnc12,0.0,0.0,0.0,,1.0,1.0,,0.0,0.0,0.0,,,GOEKBPHGLUYFOX-UHFFFAOYSA-N,,,CHEMBL1366480,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,1.0,,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,BBWXLCKRYRQQPL-ZBRFXRBCSA-N,,,CHEMBL1642763,,317072.0
+[O][=C][Branch1][C][O][C@@H1][Branch1][C][S][C@H1][Branch1][C][S][C][=Branch1][C][=O][O],O=C(O)[C@@H](S)[C@H](S)C(=O)O,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,0.0,0.0,,ACTRVOBWPAIOHC-LWMBPPNESA-N,,,CHEMBL1444997,,272535.0
+[C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O],CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,ZEWQUBUPAILYHI-UHFFFAOYSA-N,5566.0,This molecule is a phenothiazine and antipsychotic agent that no longer commonly used in clinical practice. This molecule is a rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL422,,
+[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][N][=C][Ring1][#Branch2][O],Cc1ncc(CO)c(CN)c1O,,,,,,,,0.0,,0.0,,,NHZMQXZHNVQTQA-UHFFFAOYSA-N,1052.0,"This molecule is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+).",CHEMBL593019,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],NS(=O)(=O)c1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UCAGLBKTLXCODC-UHFFFAOYSA-N,8739.0,This molecule is a sulfonamide.,CHEMBL414,,388.0
+[O][=C][Branch1][Ring2][C][C][S][O][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][C][O][C][=Branch1][C][=O][C][C][S],O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,1.0,JOBBTVPTPXRUBP-UHFFFAOYSA-N,,,CHEMBL3183062,,
+[C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C@@H1][C][C][N][C][Branch1][C][N][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][/N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][C][C][N][N][C][Ring2][Ring2][N][=O],C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O,,,,,,,,0.0,,0.0,,,FRXNXDHFQYZYNA-NKPYFLAHSA-N,20055082.0,"cid is 20055082,compound_name is (3S)-3,6-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide,cid_paras is 20055082,Molecular_Weight is 652.7,XLogP3 is -6.7,Hydrogen_Bond_Donor_Count is 13,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 9,Exact_Mass is 652.35173980,Monoisotopic_Mass is 652.35173980,Topological_Polar_Surface_Area is 358,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 1230,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184671,,
+[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,URKOMYMAXPYINW-UHFFFAOYSA-N,5002.0,This molecule is an atypical antipsychotic used in the treatment of schizophrenia and bipolar disorder. Use of quetiapine has been associated with serum aminotransferase elevations and in rare instances with clinically apparent acute liver injury.,CHEMBL716,,
+[C][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=N+1][Ring1][=N][C][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=N+1][Ring1][=N][C][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][O],Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O,0.0,0.0,,,,0.0,0.0,,0.0,,1.0,1.0,OOPDAHSJBRZRPH-UHFFFAOYSA-L,54680693.0,This molecule appears as odorless bright orange or orange-red to brownish red or almost black fluffy powder. Melting point 210-215 °C. Insoluble in water. Tasteless.,CHEMBL1908377,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,YECBIJXISLIIDS-UHFFFAOYSA-N,4992.0,"This molecule is a viscous brown liquid. (NTP, 1992)",CHEMBL511,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1],CN(C)C(=O)Oc1ccc[n+](C)c1,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RVOLLAQWKVFTGE-UHFFFAOYSA-N,4991.0,This molecule is a pyridinium ion.,CHEMBL1115,,
+[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O],Cc1ncc(CO)c(CO)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LXNHXLLTXMVWPM-UHFFFAOYSA-N,1054.0,"This molecule is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine.",CHEMBL1364,,
+[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S],CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AGMMTXLNIQSRCG-UHFFFAOYSA-N,6307.0,"Fibrous crystals or white powder. (NTP, 1992), This molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic., This molecule is a thiazide diuretic indicated for hypertension. Patients may experience adverse reactions such as dizziness, dry mouth, nausea, and hypokalemia., This molecule is a long-acting, quinazolinesulfonamide derivative with thiazide-like diuretic activity. This molecule acts in a similar manner to that of other typical thiazide diuretics and is no longer commercially available in the United States.",CHEMBL1532,,
+[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,LOUPRKONTZGTKE-NBGVHYBESA-N,5953.0,This molecule is a cinchona alkaloid.,CHEMBL15088,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,
+[Br][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Brc1cc2ccccc2c2ccccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RSQXKVWKJVUZDG-UHFFFAOYSA-N,,,CHEMBL3188808,,
+[C][C][Branch1][C][C][Branch1][C][N][C][O],CC(C)(N)CO,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBTVGIZVANVGBH-UHFFFAOYSA-N,11807.0,This molecule appears as a clear light colored liquid. Insoluble in water and about the same density as water. Flash point 172 °F. Used to make other chemicals.,CHEMBL122588,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O],CC(C)(CO)CO,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,SLCVBVWXLSEKPL-UHFFFAOYSA-N,31344.0,"This molecule is a white crystalline solid. Melting point 130 °C., This molecule is a propane-1,3-diol carrying two methyl groups at position 2.",CHEMBL3184801,,
+[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1],O=S1(=O)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXJUTPCZVOIRIF-UHFFFAOYSA-N,31347.0,"This molecule is a colorless oily liquid with a weak oily odor. Solidifies (freezing point is 79 °F) and sinks on first contact with water, then mixes with water. (USCG, 1999)",CHEMBL3186899,,
+[O][=N+1][Branch1][C][O-1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],O=[N+]([O-])C(CO)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OLQJQHSAWMFDJE-UHFFFAOYSA-N,,,CHEMBL1895497,,
+[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],OCC(CO)(CO)COCC(CO)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TXBCBTDQIULDIA-UHFFFAOYSA-N,,,CHEMBL3185131,,
+[O][=N+1][Branch1][C][O-1][O][C][C][N][Branch1][=Branch2][C][C][O][N+1][=Branch1][C][=O][O-1][C][C][O][N+1][=Branch1][C][=O][O-1],O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HWKQNAWCHQMZHK-UHFFFAOYSA-N,11499.0,This molecule is a nitrate ester.,CHEMBL2111164,,
+[N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],NC(CO)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LENZDBCJOHFCAS-UHFFFAOYSA-N,6503.0,This molecule is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 ℃; pKa = 7.82 at 37 ℃. It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris.,CHEMBL1200391,,
+[O][=C][Branch1][C][Cl][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][N],O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,0.0,0.0,,,0.0,0.0,0.0,,0.0,1.0,0.0,1.0,UWCPYKQBIPYOLX-UHFFFAOYSA-N,,,CHEMBL3182363,,
+[C][O][Si][Branch1][Branch1][C][C][C][S][Branch1][Ring1][O][C][O][C],CO[Si](CCCS)(OC)OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UUEWCQRISZBELL-UHFFFAOYSA-N,,,CHEMBL3185147,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][#C][N][Branch1][C][C][C][C][Ring2][Ring2][Ring2][C][C][N+1][Ring2][Ring1][#Branch2][Branch1][C][C][C],COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JFJZZMVDLULRGK-URLMMPGGSA-O,6000.0,"This molecule is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran.",CHEMBL339427,,
+[O][=C][Branch2][Ring1][=Branch1][O][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OYYDSUSKLWTMMQ-JKHIJQBDSA-N,5284632.0,"This molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.",CHEMBL1888176,,
+[C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSIITVVESCNIPR-UHFFFAOYSA-N,5597.0,This molecule is a member of benzamides.,CHEMBL1566956,,
+[C][N+1][Branch1][C][C][=C][Cl],C[N+](C)=CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXFZQWIYCJKAMJ-UHFFFAOYSA-N,,,CHEMBL3306347,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(=O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEGYGNROSJDEIW-UHFFFAOYSA-N,9589.0,"This molecule is an aromatic ketone., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL3187172,,
+[O][=S][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BELBBZDIHDAJOR-UHFFFAOYSA-M,,,,O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21,
+[O][=C][N][C][C][O][C][C][Ring1][=Branch1],O=CN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LCEDQNDDFOCWGG-UHFFFAOYSA-N,20417.0,"CID is 20417,compound_name is 4-Morpholinecarboxaldehyde,cid_paras is 20417,Molecular_Weight is 115.13,XLogP3 is -0.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 115.06332853,Monoisotopic_Mass is 115.06332853,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 78.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",,O=CN1CCOCC1,
+[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],COC(=O)CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JDRMYOQETPMYQX-UHFFFAOYSA-N,77487.0,This molecule is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a dicarboxylic acid monoester and a hemisuccinate.,,COC(=O)CCC(=O)O,
+[N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],NCc1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDOUGSFASVGDCS-UHFFFAOYSA-N,,,CHEMBL1988272,,
+[C][C][C][C][C][C][C][C][N][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O],CCCCCCCCn1sc(Cl)c(Cl)c1=O,0.0,,0.0,,,0.0,0.0,,0.0,1.0,,1.0,PORQOHRXAJJKGK-UHFFFAOYSA-N,91688.0,"This molecule is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.",CHEMBL110764,,
+[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][Cl],Cc1cc(O)cc(C)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OSDLLIBGSJNGJE-UHFFFAOYSA-N,2723.0,"This molecule is a member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has a role as an antiseptic drug, a disinfectant and a molluscicide. It is a member of phenols and a member of monochlorobenzenes. It is functionally related to a 3,5-xylenol.",CHEMBL398440,,
+[O][=Zr][Branch1][C][Cl][Cl],O=[Zr](Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,IPCAPQRVQMIMAN-UHFFFAOYSA-L,,,,O=[Zr](Cl)Cl,
+[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0.0,0.0,0.0,,,0.0,,,,0.0,,,KLBQZWRITKRQQV-UHFFFAOYSA-N,5452.0,This molecule is a phenothiazine and antipsychotic agent that is no longer in common use. This molecule has been linked to rare instances of clinically apparent acute cholestatic liver injury.,CHEMBL479,,
+[C][=C][C][=C][C][=N][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2cnncc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LFSXCDWNBUNEEM-UHFFFAOYSA-N,9207.0,"This molecule is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.",CHEMBL1650268,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2],COC(=O)c1ccc(CBr)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,NLWBJPPMPLPZIE-UHFFFAOYSA-N,,,CHEMBL3183843,,
+[C][N][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][#Branch2][Ring2][Ring1][Branch1],CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DMJWENQHWZZWDF-PKOBYXMFSA-N,107930.0,This molecule is a benzazepine.,CHEMBL298406,,
+[O][=P][Branch1][C][O][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(O)(OCc1ccccc1)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDFFVHSMHLDSLO-UHFFFAOYSA-N,74189.0,This molecule is a dialkyl phosphate.,CHEMBL1576902,,
+[S][=C][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],S=C=NCc1ccccc1,0.0,0.0,,0.0,0.0,0.0,,,0.0,1.0,1.0,1.0,MDKCFLQDBWCQCV-UHFFFAOYSA-N,2346.0,This molecule is an isothiocyanate and a member of benzenes. It has a role as an antibacterial drug.,CHEMBL55285,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc(Cl)cc1Cc1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,NCKMMSIFQUPKCK-UHFFFAOYSA-N,8425.0,"This molecule appears as white to light tan or pink flakes or white crystals. Insoluble in water. Slight phenolic odor. (NTP, 1992)",CHEMBL1328919,,
+[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],ClCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCXMKQUNVWSEMD-UHFFFAOYSA-N,7503.0,This molecule appears as a colorless liquid with an irritating odor. Toxic by inhalation and skin absorption. Flash point 153 °F. Slightly soluble in water. Corrosive to metals and tissue. A lachrymator. Density 9.2 lb /gal.,CHEMBL498878,,
+[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVDDGKGOMKODPV-UHFFFAOYSA-N,244.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Slightly denser than water. Flash point 194 °F. Boiling point 401 °F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals., This molecule is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance., This molecule is a Pediculicide., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL720,,
+[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QUKGYYKBILRGFE-UHFFFAOYSA-N,8785.0,"This molecule is a colorless liquid with an odor of pears. (USCG, 1999)",CHEMBL1233714,,
+[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C].[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C],COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RAYDUSPLSJVROR-UHFFFAOYSA-N,21997268.0,This molecule is an alcohol and a member of phenols.,,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1,
+[C][N][Branch1][C][C][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N],CN(C)C(=N)NC(=N)N,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XZWYZXLIPXDOLR-UHFFFAOYSA-N,4091.0,"This molecule is a first line agent for the treatment of type 2 diabetes that can be used alone or in combination with sulfonylureas, thiazolidinediones, incretin-based drugs, sodium glucose cotransporter-2 inhibitors, or other hypoglycemic agents. This molecule has not been linked to serum enzyme elevations during therapy and is an exceeding rare cause of idiosyncratic clinically apparent acute liver injury.",CHEMBL1431,,
+[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O,0.0,,,,,0.0,,1.0,,,1.0,1.0,JJLKTTCRRLHVGL-UHFFFAOYSA-L,16682740.0,"This molecule is a clear yellow liquid. (NTP, 1992)",,CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O,
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1],C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IJHNSHDBIRRJRN-UHFFFAOYSA-P,,,,C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1,
+[C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCOc1ccc(N)cc1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,IMPPGHMHELILKG-UHFFFAOYSA-N,9076.0,"This molecule is a colorless to dark red liquid. (NTP, 1992)",CHEMBL250969,,157225.0
+[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C][C][O],CC(C)=CCC[C@H](C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QMVPMAAFGQKVCJ-JTQLQIEISA-N,7793.0,This molecule is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol.,CHEMBL1907995,,
+[C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CCOc1cccc(N)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEZAHYDFZNTGKE-UHFFFAOYSA-N,12120.0,"This molecule is a dark red liquid. (NTP, 1992)",CHEMBL1466168,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1C(=O)OCCc1ccccc1,1.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,PXWNBAGCFUDYBE-UHFFFAOYSA-N,8615.0,"This molecule is a colorless solid with an odor of grape and orange. Insoluble in water. (NTP, 1992)",CHEMBL1488668,,283672.0
+[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C],CC(C)CC(O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXQPUEQDBSPXTE-UHFFFAOYSA-N,7957.0,This molecule appears as a colorless liquid. Flash point 162 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL3187831,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NXBXJOWBDCQIHF-UHFFFAOYSA-N,,,CHEMBL3188206,,
+[C][C][Branch1][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O],CC(C)OS(C)(=O)=O,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SWWHCQCMVCPLEQ-UHFFFAOYSA-N,,,CHEMBL1320187,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=C],c1ccc2c(c1)OCC(CN1CCCCC1)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LYKMMUBOEFYJQG-UHFFFAOYSA-N,,,CHEMBL31836,,14348.0
+[C][=C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C],C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RYJXBGGBZJGVQF-UHFFFAOYSA-N,47979.0,This molecule is a sulfonamide.,CHEMBL2105581,,
+[C][=C][Branch1][C][C][O][C][Branch1][C][C][=O],C=C(C)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HETCEOQFVDFGSY-UHFFFAOYSA-N,7916.0,This molecule appears as a clear colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals.,CHEMBL1385681,,257357.0
+[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1],Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GZIFEOYASATJEH-VHFRWLAGSA-N,92094.0,This molecule is a tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite and a food antioxidant. It is a vitamin E and a tocopherol.,CHEMBL1451395,,
+[C][C][=N][C][=C][Branch2][Ring1][S][C][N+1][=C][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][S][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AYEKOFBPNLCAJY-UHFFFAOYSA-O,1132.0,This molecule is a thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group. It is the active form of vitamin B1 and an essential cofactor for enzymes in key metabolic pathways. It has a role as a fundamental metabolite and a cofactor. It is a vitamin B1 and a thiamine phosphate. It is a conjugate acid of a thiamine(1+) diphosphate(1-).,CHEMBL1236376,,228998.0
+[N][C][=Branch1][C][=O][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O],NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VOIFKEWOFUNPBN-QIUUJYRFSA-N,636367.0,This molecule is a monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid It is a monosaccharide derivative and a monocarboxylic acid amide. It is functionally related to a beta-D-glucuronic acid.,CHEMBL1729883,,
+[O][=C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2],O=C1CC[C@@H](C(=O)O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODHCTXKNWHHXJC-VKHMYHEASA-N,7405.0,"This molecule is an optically active form of 5-oxoproline having L-configuration. It has a role as an algal metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid and a 5-oxoproline. It is a conjugate acid of a 5-oxo-L-prolinate. It is an enantiomer of a 5-oxo-D-proline.",CHEMBL397976,,
+[C][N][C][=Branch1][C][=S][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,MWGWTOPCKLQYEU-UHFFFAOYSA-N,,,CHEMBL1891606,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][S],CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,LWUDDYHYYNNIQI-ZDUSSCGKSA-N,,,CHEMBL366947,,102939.0
+[C][C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Ring1][=Branch2][I][C][=Branch1][C][=O][O],CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,0.0,0.0,0.0,0.0,,,,,0.0,,,0.0,GOIQOQCNFWYSTQ-UHFFFAOYSA-N,7315.0,This molecule is a member of benzenes and a monocarboxylic acid.,CHEMBL1551165,,299503.0
+[C][C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C],CCOc1cc(NC(C)=O)ccc1C(=O)OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOVWOKSKFSBNGD-UHFFFAOYSA-N,6034.0,This molecule is an amidobenzoic acid.,CHEMBL458769,,174191.0
+[C][C][Branch1][C][O][C][#C][C][Branch1][C][C][O],CC(O)C#CC(C)O,0.0,,0.0,,0.0,0.0,1.0,,,,,0.0,KDOWHHULNTXTNS-UHFFFAOYSA-N,18198.0,"CID is 18198,compound_name is 3-Hexyne-2,5-diol,cid_paras is 18198,Molecular_Weight is 114.14,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 114.068079557,Monoisotopic_Mass is 114.068079557,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 105.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3187998,,
+[C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N],COc1ccc(N)cc1N,0.0,0.0,1.0,,0.0,,0.0,1.0,0.0,1.0,1.0,1.0,BAHPQISAXRFLCL-UHFFFAOYSA-N,11976.0,"This molecule appears as colorless needles. Primarily used (along with salts such as This molecule sulfate) as a component of hair & fur dye formulations. (NIOSH, 2022)",CHEMBL3302060,,
+[C][C][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@][Branch1][C][C][C@H1][Ring2][Ring1][P][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C],CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LPLVUJXQOOQHMX-QWBHMCJMSA-M,15940171.0,"cid is 15940171,compound_name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate,cid_paras is 15940171,Molecular_Weight is 821.9,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 6,Exact_Mass is 821.39596085,Monoisotopic_Mass is 821.39596085,Topological_Polar_Surface_Area is 270,""Unit"":""Ų"",Heavy_Atom_Count is 58,Formal_Charge is -1,Complexity is 1730,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 19,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)[O-])C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,
+[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2],O=C1NC(=O)C(=O)C(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HIMXGTXNXJYFGB-UHFFFAOYSA-N,5781.0,"This molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It is functionally related to a barbituric acid.",CHEMBL1096009,,220396.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][O],CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O,0.0,0.0,0.0,,,,,1.0,,,1.0,,AKTXOQVMWSFEBQ-LCYFTJDESA-N,,,CHEMBL275835,,5904.0
+[O][C][C][C][C][C][C][C][C][C][Ring1][=Branch1],OCCCC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CLYAQFSQLQTVNO-UHFFFAOYSA-N,,,CHEMBL3184665,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][O],Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,KYFWUBJMTHVBIF-QFIPXVFZSA-N,,,CHEMBL111925,,66209.0
+[C][C][C][=C][C][Branch2][Ring2][#C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#C][O][C][O][Ring1][Branch1],CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,YMGQBWRXNCAABF-UHFFFAOYSA-M,,,,CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][O][/N][=N][\C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRPXADUBAQAOKL-DQRAZIAOSA-K,,,,O=S(=O)([O-])c1ccc2c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,
+[O][=C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C=Nc1ccc(Cl)cc1,0.0,0.0,,,,0.0,0.0,,,0.0,1.0,0.0,ADAKRBAJFHTIEW-UHFFFAOYSA-N,7693.0,This molecule appears as colorless to yellow liquid or crystals. Used as an intermediate in pesticide and pharmaceutical manufacture.,CHEMBL1865294,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWDBCIAVABMJPP-UHFFFAOYSA-N,11799.0,"This molecule is a phthalate ester, a diester and an isopropyl ester.",CHEMBL2130656,,
+[C][O][C@H1][C@H1][Branch1][S][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C][C@][Branch2][Ring1][Branch2][C][C][C@H1][Ring1][#C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C][O][Ring2][Ring1][Ring2],CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NGGMYCMLYOUNGM-CSDLUJIJSA-N,6917655.0,"This molecule is a meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has a role as an angiogenesis inhibitor, an antibacterial drug, an antiprotozoal drug, a methionine aminopeptidase 2 inhibitor, an antimicrobial agent and a fungal metabolite. It is an organooxygen heterocyclic antibiotic, a meroterpenoid, a carboxylic ester, a dicarboxylic acid monoester, an antibiotic antifungal drug and a spiro-epoxide. It is functionally related to a fumagillol and an (all-E)-deca-2,4,6,8-tetraenedioic acid.",CHEMBL32838,,
+[C][C][C][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][O][C][Ring1][O],C1CCC2(CCCCO2)OC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBBVHDGKDQAEOT-UHFFFAOYSA-N,67437.0,This molecule is a natural product found in Bactrocera oleae with data available.,CHEMBL2135489,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCCC(CC)COC(=O)c1ccccc1O,,,,,,,,0.0,,0.0,,,FMRHJJZUHUTGKE-UHFFFAOYSA-N,8364.0,This molecule is a benzoate ester and a member of phenols. It is functionally related to a salicylic acid.,CHEMBL1329203,,
+[C][C@H1][O][C@H1][Branch2][Ring1][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring1][N][C][=Branch1][C][=N][C][=Branch1][C][=O][O],C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PVTHJAPFENJVNC-MHRBZPPQSA-N,,,CHEMBL1631109,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCCN1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,,0.0,BCGWQEUPMDMJNV-UHFFFAOYSA-N,3696.0,This molecule is a tricyclic antidepressant that continues to be widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL11,,
+[C][C][C][C][O][C][C][O],CCCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POAOYUHQDCAZBD-UHFFFAOYSA-N,8133.0,"This molecule appears as a colorless liquid with a mild, pleasant odor. Less dense than water. Flash point 160 °F. Irritates skin and eyes and may be toxic by ingestion. Used as a solvent and to make paints and varnish., This molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and a glycol ether., This molecule is a natural product found in Solanum tuberosum, Bidens pilosa, and other organisms with data available.",CHEMBL284588,,
+[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][S-1],[O-][n+]1ccccc1[S-],0.0,1.0,0.0,,,0.0,1.0,,1.0,1.0,1.0,,FGVVTMRZYROCTH-UHFFFAOYSA-M,,,,[O-][n+]1ccccc1[S-],
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][S][C][C],CCCN(CCC)C(=O)SCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GUVLYNGULCJVDO-UHFFFAOYSA-N,12968.0,"This molecule appears as clear yellow or light yellow liquid. (NTP, 1992)",CHEMBL1371350,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)([O-])c1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PSZYNBSKGUBXEH-UHFFFAOYSA-M,4224596.0,This molecule is a naphthalenemonosulfonate.,,O=S(=O)([O-])c1cccc2ccccc12,
+[C][C][Branch1][C][C][C][=C][C][=C][C][C@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1],CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,,,RSWGJHLUYNHPMX-ONCXSQPRSA-M,25099.0,This molecule is an abietane diterpenoid and a monocarboxylic acid anion. It is a conjugate base of an abietic acid.,,CC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][P],CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,0.0,1.0,1.0,,,,0.0,0.0,1.0,0.0,1.0,1.0,VVBLNCFGVYUYGU-UHFFFAOYSA-N,7031.0,"This molecule appears as white to greenish crystalline leaflets or blue powder. (NTP, 1992)",CHEMBL15137,,5647.0
+[N][#C][C][C][C][#N],N#CCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAHFWCOBPZCAEA-UHFFFAOYSA-N,8062.0,"This molecule appears as colorless to light brown crystals. Colorless waxy solid melting at 57 °C. Highly toxic., This molecule is a chemical compound of cyanide.",CHEMBL1562258,,302395.0
+[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O],Cc1ncc([N+](=O)[O-])n1CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VAOCPAMSLUNLGC-UHFFFAOYSA-N,4173.0,"This molecule is a white to pale-yellow crystalline powder with a slight odor. Bitter and saline taste. pH (saturated aqueous solution) about 6.5. (NTP, 1992)",CHEMBL137,,
+[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1,0.0,,0.0,0.0,1.0,0.0,1.0,,0.0,,0.0,0.0,SOYCMDCMZDHQFP-UHFFFAOYSA-M,21786118.0,This molecule is an oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of amfenac. The major species at pH 7.3. It is a conjugate base of an amfenac.,,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1,
+[C][N+1][Branch1][C][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PIPAJLPNWZMYQA-KNCRFDSUSA-N,,,CHEMBL1187724,,
+[C][C][Branch1][C][Cl][Branch1][C][Cl][C][=Branch1][C][=O][O],CC(Cl)(Cl)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDUPDOJHUQKPAG-UHFFFAOYSA-N,6418.0,This molecule appears as a colorless liquid. Soluble in water. Corrosive to metals and tissue. Used as a herbicide.,CHEMBL445525,,
+[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@@H1][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O].[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@@H1][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WZNZNGWAURCKCZ-XZQQZIICSA-N,,,,CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,
+[O][=C][Branch1][Ring1][C][Cl][C][Cl],O=C(CCl)CCl,0.0,,0.0,,0.0,1.0,1.0,,1.0,0.0,,1.0,SUNMBRGCANLOEG-UHFFFAOYSA-N,10793.0,This molecule appears as a crystalline solid. Denser than water and insoluble in water. Inhalation of dust or powder may cause adverse health reactions.,CHEMBL1231783,,
+[C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],CC(=O)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CSVFWMMPUJDVKH-UHFFFAOYSA-N,,,CHEMBL3188688,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(c1ccccc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,1.0,,QBDSZLJBMIMQRS-UHFFFAOYSA-N,11742.0,This molecule is a diarylmethane.,CHEMBL194805,,
+[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=C][C][Ring1][N][=C][Ring1][P],Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,JBGKVNQFVAJOGC-UHFFFAOYSA-N,,,CHEMBL2135835,,
+[C][C][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][C],CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,0.0,TZRHLKRLEZJVIJ-UHFFFAOYSA-M,,,,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P],Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,RFWZESUMWJKKRN-UHFFFAOYSA-N,3033538.0,"This molecule is a N-arylpiperazine, a N-alkylpiperazine and a member of pyridines. It has a role as an alpha-adrenergic antagonist, a miotic, an ophthalmology drug and an antipsychotic agent.",CHEMBL1201216,,
+[C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],C=Cc1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,MAGFQRLKWCCTQJ-UHFFFAOYSA-M,3479160.0,"cid is 3479160,compound_name is 4-Ethenylbenzenesulfonate,cid_paras is 3479160,Molecular_Weight is 183.21,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 183.01159025,Monoisotopic_Mass is 183.01159025,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 229,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=Cc1ccc(S(=O)(=O)[O-])cc1,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][O][O][P][=Branch1][C][=O][Branch1][C][O][O],C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,1.0,0.0,0.0,0.0,1.0,1.0,,,0.0,,0.0,1.0,ADFOJJHRTBFFOF-RBRWEJTLSA-N,259329.0,"This molecule is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It is functionally related to an estramustine. It is a conjugate acid of an estramustine phosphate(2-).",CHEMBL1756,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDDAHWYSQHTHNT-UHFFFAOYSA-N,3702.0,"This molecule is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It is functionally related to a benzamide.",CHEMBL406,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,HELVYVGHOJPCEV-UHFFFAOYSA-L,6918580.0,"cid is 6918580,compound_name is Aclatonium napadisilate,cid_paras is 6918580,Molecular_Weight is 722.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 14,Exact_Mass is 722.23904649,Monoisotopic_Mass is 722.23904649,Topological_Polar_Surface_Area is 236,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 655,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",CHEMBL2106580,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEMDQCGHZNXORX-UHFFFAOYSA-N,,,CHEMBL3187749,,
+[C][C][O][Si][Branch1][C][C][Branch1][O][C][C][C][O][C][C][C][O][Ring1][Ring1][O][C][C],CCO[Si](C)(CCCOCC1CO1)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OTARVPUIYXHRRB-UHFFFAOYSA-N,,,CHEMBL3182993,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][Cl],O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl,0.0,0.0,0.0,,,,,,,,,,DPQYRXNRGNLPFC-UHFFFAOYSA-N,,,CHEMBL3185425,,
+[C][C][C][C][O][C][C][O][C][C][O][C][C][O],CCCCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,COBPKKZHLDDMTB-UHFFFAOYSA-N,,,CHEMBL3184092,,
+[C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1].[C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1],CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-],,,,,,,,0.0,,0.0,,,WZDAONXWRKQQTB-FJEDDJBMSA-L,,,,CCCCCCCCC=CC(=O)[O-].CCCCCCCCC=CC(=O)[O-],
+[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S],Nc1cc(C(F)(F)F)ccc1S,,,,,,,,,,1.0,,,MVTRQRSNYWDWMY-UHFFFAOYSA-N,,,CHEMBL3302619,,
+[C][C][=C][C][=C][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][=C][Ring1][N][C],Cc1cccc(Cc2c[nH]cn2)c1C,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,RHDJRPPFURBGLQ-UHFFFAOYSA-N,56032.0,"This molecule is an α2-adrenergic agonist that is used as a horse sedative. Normally, it is administered in the salt form, detomidine hydrochloride. This drug is prescribed by veterinarians and is marketed as Dormosedan. Currently, it is only approved by the FDA for use in horses but has been studied for use in other large animals.",CHEMBL2110829,,
+[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(=O)OCC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IYXGSMUGOJNHAZ-UHFFFAOYSA-N,7761.0,This molecule is a dicarboxylic acid.,CHEMBL177114,,102915.0
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BYKYPZBCMBEEGU-UHFFFAOYSA-N,60790.0,This molecule is a member of quinolines.,CHEMBL116315,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,0.0,1.0,,,0.0,,1.0,1.0,0.0,1.0,,1.0,WTOVRSWDBLIFHU-UHFFFAOYSA-N,65953.0,"This molecule is a dihydropyridine, an isopropyl ester and a methyl ester.",CHEMBL2104876,,
+[C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N],CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SVCQBXMFONNZHX-UHFFFAOYSA-N,129319.0,This molecule is a member of piperidines.,CHEMBL311206,,44975.0
+[C][C][=Branch1][C][=O][S][C][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRSSFEUQNAXQMX-UHFFFAOYSA-N,127998.0,This molecule is an aromatic ketone.,CHEMBL2003782,,
+[C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Branch1],CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,,ISCHOARKJADAKJ-UHFFFAOYSA-N,,,CHEMBL2104947,,
+[O][=C][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,WFNRNNUZFPVBSM-UHFFFAOYSA-N,60810.0,This molecule is a dibenzothiepine.,CHEMBL172853,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl],CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LIXBJWRFCNRAPA-NSHDSACASA-N,3045414.0,"This molecule is a beta-adrenergic receptor agonist with tocolytic activity. This molecule binds to and activates beta-2 adrenergic receptors of myometrial smooth muscle in the uterus, thereby activates adenyl cyclase, an enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic-3',5'-adenosine monophosphate (cAMP). Increased cAMP levels leads to a reduction in intracellular calcium concentration, thereby causes smooth muscle relaxation and decreases the intensity of uterine contractions.",CHEMBL2104709,,
+[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RWIUTHWKQHRQNP-NQLNTKRDSA-N,20054967.0,This molecule is an organic molecular entity.,CHEMBL64379,,
+[C][C][Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NN)c1ccccc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HHRZAEJMHSGZNP-UHFFFAOYSA-N,6179.0,This molecule is a member of benzenes.,CHEMBL1909283,,
+[O][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=Cc1ccc(Cl)cc1,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AVPYQKSLYISFPO-UHFFFAOYSA-N,7726.0,"This molecule appears as colorless to yellow powder or white crystalline solid. Pungent odor. (NTP, 1992)",CHEMBL1474,,
+[C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][Ring1][O],CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSVMFMHYUFZWBK-NSHDSACASA-N,77991.0,This molecule is an oral acetylcholinesterase inhibitor used for therapy of Alzheimer disease. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and is a rare cause of clinically apparent liver injury.,CHEMBL636,,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0.0,,0.0,,,0.0,,,,,1.0,1.0,MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of advanced renal cell, liver and thyroid cancer. This molecule has been associated with a low rate of transient elevations in serum aminotransferase levels during therapy that are generally mild and asymptomatic. This molecule has also been linked to rare instances of clinically apparent liver injury which can be severe and even fatal.",CHEMBL1336,,
+[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)C(C)C(=O)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXEPPPIWZFICOJ-UHFFFAOYSA-N,7029.0,This molecule is a sympathomimetic amine and anorectic agent used for the short-term therapy of obesity. This molecule has not been linked to either serum enzyme elevations or to clinically apparent acute liver injury.,CHEMBL1194666,,
+[C][C][N][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O],CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XFDJYSQDBULQSI-UHFFFAOYSA-N,3156.0,"These molecules is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.",CHEMBL1754,,
+[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1cccc(C(=O)O)c1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DGDAVTPQCQXLGU-UHFFFAOYSA-N,21575.0,"Prisms or white crystalline solid. (NTP, 1992)",CHEMBL1481036,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O].[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O].[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O],CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BANIDACEBXZGNK-UHFFFAOYSA-N,6431779.0,"cid is 6431779,compound_name is Diethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium;ethane-1,2-disulfonate,cid_paras is 6431779,Molecular_Weight is 769.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 17,Exact_Mass is 768.36893846,Monoisotopic_Mass is 768.36893846,Topological_Polar_Surface_Area is 193,""Unit"":""Ų"",Heavy_Atom_Count is 52,Formal_Charge is 0,Complexity is 525,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",CHEMBL2355683,,
+[Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],Clc1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OKDGRDCXVWSXDC-UHFFFAOYSA-N,7977.0,This molecule appears as a colorless oily liquid. Toxic by ingestion and/or skin absorption. Used to make other chemicals.,CHEMBL509579,,174898.0
+[C][C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CCC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VPKMGDRERYMTJX-CMDGGOBGSA-N,5371084.0,"This molecule is a clear, colorless to yellow liquid with a woody, violet odor. (NTP, 1992)",CHEMBL1371285,,253665.0
+[C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C],CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,WSSJONWNBBTCMG-UHFFFAOYSA-N,8362.0,"This molecule appears as viscous or light yellow to slightly tan liquid or oil. (NTP, 1992)",CHEMBL1377575,,
+[C][C][C][C][C][C][C][C][C][O],CCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZWRUINPWMLAQRD-UHFFFAOYSA-N,8914.0,"This molecule appears as colorless liquid with a rose or fruity odor. Floats on water. Freezing point 23 °F. (USCG, 1999)",CHEMBL24563,,
+[C][C][C][C][C][C][N][C][C][C][C][C][C],CCCCCCNCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXSXRABJBXYMFT-UHFFFAOYSA-N,8920.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL3188279,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCN(CC)c1ccc(N)cc1,0.0,0.0,1.0,,,0.0,0.0,1.0,,1.0,1.0,,QNGVNLMMEQUVQK-UHFFFAOYSA-N,7120.0,"Reddish brown or black liquid. (NTP, 1992)",CHEMBL1452158,,274442.0
+[Cl][C][C][C][Cl],ClCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YHRUOJUYPBUZOS-UHFFFAOYSA-N,8881.0,"This molecule is a colorless watery liquid with a sweet odor. Sinks in water. Produces irritating vapor. (USCG, 1999)",CHEMBL157427,,94129.0
+[C][C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AOGQPLXWSUTHQB-UHFFFAOYSA-N,8908.0,This molecule appears as a colorless liquid with a mild sweet odor. Flash point 113 °F. A moderate fire risk. Inhalation may cause adverse effects. Insoluble in water and very soluble in alcohols and ethers. When heated to high temperatures emits acrid smoke and fumes. Used as a solvent and as a propellant in aerosols.,CHEMBL2228454,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VJHINFRRDQUWOJ-UHFFFAOYSA-N,31218.0,"This molecule is a clear pale yellow liquid with a mild odor. Insoluble in water. (NTP, 1992)",CHEMBL3187356,,
+[C][C][O][C][Branch1][C][C][=O],CCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XEKOWRVHYACXOJ-UHFFFAOYSA-N,8857.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 24 °F. Less dense than water. Vapors heavier than air., This molecule is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Cinnamomum sieboldii, and other organisms with data available.",CHEMBL14152,,
+[N][C][C][N][C][C][N],NCCNCCN,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RPNUMPOLZDHAAY-UHFFFAOYSA-N,8111.0,"This molecule appears as a yellow liquid with an ammonia-like odor. Less dense than water. Corrosive to metals and tissue. Vapors heavier than air. Burns, although possibly difficult to igntie. Toxic oxides of nitrogen produced during combustion. Used as a solvent for plastics and dyes and in chemical synthesis.",CHEMBL303429,,38699.0
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring1][C][C][O][C][C],CCOP(=O)(CC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AATNZNJRDOVKDD-UHFFFAOYSA-N,6534.0,"This molecule is a colorless liquid with a mild odor. (NTP, 1992)",CHEMBL1299387,,
+[C][C][=C][O][C][=C][Branch1][C][C][C][=C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][S][C][=C][Ring2][Ring2][O][N][=C][Ring2][Ring2][#C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][S][C][=C][Branch1][C][N][C][Ring2][#Branch1][Branch2][=O],Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,0.0,,0.0,1.0,,0.0,,,0.0,0.0,,1.0,RJURFGZVJUQBHK-IIXSONLDSA-N,457193.0,"This molecule is an intravenously administered, antineoplastic antibiotic that is used in the treatment of solid tumors in children and choriocarcinoma in adult women. In high doses, dactinomycin can cause severe liver injury including sinusoidal obstruction syndrome.",CHEMBL1554,,
+[N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O],NC(=O)CCCCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GVNWZKBFMFUVNX-UHFFFAOYSA-N,12364.0,"This molecule is a colorless powder. (NTP, 1992)",CHEMBL1416640,,
+[C][N][C][=Branch1][C][=O][O][N][=C][C][Branch1][C][C][Branch1][C][C][S][C],CNC(=O)ON=CC(C)(C)SC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGLZXHRNAYXIBU-UHFFFAOYSA-N,2086.0,"This molecule appears as white crystals with a slightly sulfurous odor. Commercial formulations are granular Used as an insecticide, acaricide, and nematocide. (EPA, 1998)",CHEMBL3182309,,
+[C][=C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl],C=CCOc1ccc(CC(=O)O)cc1Cl,1.0,0.0,0.0,0.0,1.0,1.0,1.0,,0.0,,0.0,0.0,ARHWPKZXBHOEEE-UHFFFAOYSA-N,30951.0,"This molecule is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes.",CHEMBL94081,,
+[N][N],NN,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OAKJQQAXSVQMHS-UHFFFAOYSA-N,9321.0,"These molecules are clear, colorless liquids with an ammonia-like odor. There are many kinds of hydrazine compounds, including hydrazine, 1,1-dimethylhydrazine, and 1,2-dimethylhydrazine. Small amounts of hydrazine occur naturally in plants. Most hydrazines are manufactured for use as rocket propellants and fuels, boiler water treatments, chemical reactants, medicines, and in cancer research. These molecules are highly reactive and easily catch fire.",CHEMBL1237174,,
+[N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O],N[C@@H](Cc1cnc[nH]1)C(=O)O,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,,HNDVDQJCIGZPNO-YFKPBYRVSA-N,6274.0,"This molecule is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a This molecule zwitterion.",CHEMBL17962,,
+[N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],NNc1nc(-c2ccccc2)cs1,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,1.0,1.0,,VTOUNUQLXMNNMQ-UHFFFAOYSA-N,98613.0,This molecule is a member of thiazoles.,CHEMBL82154,,
+[N][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][S][Ring1][N],NNc1nc(-c2ccc(N)cc2)cs1,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,,1.0,0.0,AKZHPJMVGQRYGX-UHFFFAOYSA-N,,,CHEMBL3181825,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@H1][C][C@][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@][Ring1][=Branch2][Branch1][C][C][O][Ring1][=Branch2],Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QMTNOLKHSWIQBE-KSZLIROESA-N,16004722.0,This molecule is a 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane that is the exo-(-)-isomer of cinmethylin. It is an enantiomer of an exo-(+)-cinmethylin.,CHEMBL2270873,,
+[N][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],NNc1ccc(C(=O)O)cc1,1.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PCNFLKVWBDNNOW-UHFFFAOYSA-N,12089.0,This molecule is a natural product found in Agaricus bisporus with data available.,CHEMBL3189010,,
+[C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCCCCOc1ccccc1C(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BVLVGYXYGXOSOG-UHFFFAOYSA-N,,,CHEMBL3187680,,
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCc1ccccc1)C(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZYZXGWGQYNTGAU-UHFFFAOYSA-N,,,CHEMBL3184779,,
+[C][C][C][S][C][=C][C][=C][NH1][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][Ring1][#Branch2][=C][Ring1][=C],CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,0.0,,1.0,,1.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,HXHWSAZORRCQMX-UHFFFAOYSA-N,2082.0,"This molecule is an anthelmintic agent used predominantly in treatment of echinococcosis, a parasitic worm that causes cysts in liver and lung. This molecule therapy is commonly associated with mild and transient serum enzyme elevations and rarely can lead to clinically apparent acute liver injury., This molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles., This molecule is effective against many diseases. (From Martindale, The Extra Pharmacopoeia, 30th ed, p38), This molecule is an Anthelmintic. The mechanism of action of albendazole is as a Cytochrome P450 1A Inducer., This molecule is a broad-spectrum, synthetic benzimidazole-derivative anthelmintic. This molecule interferes with the reproduction and survival of helminths by inhibiting the formation of microtubules from tubulin. This leads to an impaired uptake of glucose, a depletion of glycogen stores, and results in the worm's death. This molecule is used in the treatment of dog and pork tapeworm-causing diseases, including hydatid disease and neurocysticercosis. This molecule may also be used to treat a variety of other roundworm infections. (NCI05), This molecule is an anti-parasitic prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of two types of parasitic infections: neurocysticercosis and hydatid disease., This molecule is only found in individuals that have used or taken this drug. It is a benzimidazole broad-spectrum anthelmintic structurally related to mebendazole that is effective against many diseases. (From Martindale, The Extra Pharmacopoeia, 30th ed, p38). This molecule causes degenerative alterations in the tegument and intestinal cells of the worm by binding to the colchicine-sensitive site of tubulin, thus inhibiting its polymerization or assembly into microtubules. The loss of the cytoplasmic microtubules leads to impaired uptake of glucose by the larval and adult stages of the susceptible parasites, and depletes their glycogen stores. Degenerative changes in the endoplasmic reticulum, the mitochondria of the germinal layer, and the subsequent release of lysosomes result in decreased production of adenosine triphosphate (ATP), which is the energy required for the survival of the helminth. Due to diminished energy production, the parasite is immobilized and eventually dies.",CHEMBL1483,,
+[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][O][C],CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,,0.0,WVQBLGZPHOPPFO-LBPRGKRZSA-N,11140605.0,This molecule is the (S)-enantiomer of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide. It is an enantiomer of a (R)-metolachlor.,CHEMBL2251445,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,JXTHEWSKYLZVJC-UHFFFAOYSA-N,8594.0,"This molecule is a dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has a role as a herbicide. It is a dicarboxylic acid monoamide, a carboxylic acid and a N-(1-naphthyl)carboxamide. It is a conjugate acid of a naptalamate.",CHEMBL2447888,,
+[C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N],CCC(=O)OC1(c2ccccc2)CCN(C)CC1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BCQMRZRAWHNSBF-UHFFFAOYSA-N,61583.0,"This molecule is an opioid analgesic with the potency of morphine. It has been listed as a Schedule I controlled drug in the United States, and thus is not used clinically. It is known to be a designer drug, synthesized in 1977, for the purpose of recreational use. Illicit manufacturing has occurred.",CHEMBL279865,,
+[C][O][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][F],COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,0.0,0.0,,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,HJMQDJPMQIHLPB-UHFFFAOYSA-N,5723.0,"This molecule is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.",CHEMBL313842,,
+[C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CCOc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,,1.0,1.0,,,0.0,,1.0,,NWPKEYHUZKMWKJ-UHFFFAOYSA-N,,,CHEMBL3182742,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HQFWVSGBVLEQGA-UHFFFAOYSA-N,2480.0,This molecule is a benzoate ester.,CHEMBL129529,,
+[C][C][C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PUFQVTATUTYEAL-UHFFFAOYSA-N,3025.0,"This molecule is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether.",CHEMBL1086,,
+[C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][=Branch2][O][C][C][Branch1][C][Br][C][Br][C][Branch1][C][Br][=C][Ring1][=C][C][=C][C][Branch1][C][Br][=C][Branch1][=Branch2][O][C][C][Branch1][C][Br][C][Br][C][Branch1][C][Br][=C][Ring1][=C],CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LXIZRZRTWSDLKK-UHFFFAOYSA-N,,,CHEMBL1314089,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C)c1ccc(C(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SPPWGCYEYAMHDT-UHFFFAOYSA-N,,,CHEMBL1872836,,
+[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1],COc1c2occc2cc2ccc(=O)oc12,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,QXKHYNVANLEOEG-UHFFFAOYSA-N,4114.0,"This molecule is an odorless white to cream-colored crystalline solid. Bitter taste followed by tingling sensation. (NTP, 1992)",CHEMBL416,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C],COC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BZLVMXJERCGZMT-UHFFFAOYSA-N,15413.0,"This molecule is a flammable liquid with a distinctive, disagreeable odor. It is made from blending chemicals such as isobutylene and methanol, and has been used since the 1980s as an additive for unleaded gasolines to achieve more efficient burning.MTBE is also used to dissolve gallstones. Patients treated in this way have MTBE delivered directly to their gall bladders through special tubes that are surgically inserted., This molecule appears as a colorless liquid with a distinctive anesthetic-like odor. Vapors are heavier than air and narcotic. Boiling point 131 °F. Flash point 18 °F. Less dense than water and miscible in water. Used as a octane booster in gasoline., This molecule is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite., This molecule is used as a gasoline additive. Exposure may occur by breathing air contaminated with auto exhaust or gasoline fumes while refueling autos. Respiratory irritation, dizziness, and disorientation have been reported by some motorists and occupationally exposed workers. Acute (short- term) exposure of humans to methyl tert-butyl ether also has occurred during its use as a medical treatment to dissolve cholesterol gallstones. Chronic (long-term) inhalation exposure to methyl tert-butyl ether has resulted in central nervous system (CNS) effects, respiratory irritation, liver and kidney effects, and decreased body weight gain in animals. Developmental effects have been reported in rats and mice exposed via inhalation. EPA has not classified methyltert-butyl ether with respect to potential carcinogenicity.",CHEMBL1452799,,
+[C][O][C][Branch1][C][N][=O],COC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTCAXTIRRLKXRU-UHFFFAOYSA-N,11722.0,"This molecule appears as white crystals. (NTP, 1992), This molecule is a carbamate ester resulting from the formal condensation of the carboxy group of carbamic acid with methanol., This molecule is a natural product found in Salsola longifolia, Caroxylon tetrandrum, and Salsola oppositifolia with data available.",CHEMBL1085707,,
+[C][O][C][=Branch1][C][=O][N][N],COC(=O)NN,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WFJRIDQGVSJLLH-UHFFFAOYSA-N,,,CHEMBL3183780,,
+[C][C][=C][C][=C][C][Branch2][Ring1][C][/N][=N][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring1][P],Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1,1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,LVTFSVIRYMXRSR-WUKNDPDISA-N,5934.0,"This molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.",CHEMBL1521514,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,292034.0
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DEIYFTQMQPDXOT-UHFFFAOYSA-N,135413523.0,"This molecule is the citrate salt of sildenafil. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It contains a sildenafil.",CHEMBL1737,,198835.0
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)CNC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QIAFMBKCNZACKA-UHFFFAOYSA-N,464.0,This molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.,CHEMBL461,,
+[C][C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LEBVLXFERQHONN-INIZCTEOSA-N,92253.0,"This molecule is the (S)-(-)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate base of a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine.",CHEMBL1201193,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGWZXQOYEBWUTH-BQBZGAKWSA-N,4712523.0,"cid is 4712523,compound_name is 4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic Acid,cid_paras is 4712523,Molecular_Weight is 233.24,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 233.10633615,Monoisotopic_Mass is 233.10633615,Topological_Polar_Surface_Area is 66.8,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 300,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187987,,
+[C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P][C],CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,1.0,0.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,BQIPXWYNLPYNHW-UHFFFAOYSA-N,31477.0,"This molecule is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound.",CHEMBL1291,,
+[O][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][O][Ring1][Ring1],O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,XFUOBHWPTSIEOV-UHFFFAOYSA-N,21660.0,"This molecule is a clear yellow viscous liquid. (NTP, 1992)",CHEMBL1304981,,
+[O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2],Oc1nc(O)nc(O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFSLODLOARCGLH-UHFFFAOYSA-N,7956.0,"Crystals. (NTP, 1992), This molecule is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid., This molecule is a natural product found in Acokanthera oblongifolia with data available.",CHEMBL243087,,
+[N][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],N#CC1(O)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDBRPNZOTCHLSP-UHFFFAOYSA-N,13610.0,"This molecule is a brown solid. (NTP, 1992)",CHEMBL1569015,,
+[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C],CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OFBIFZUFASYYRE-UHFFFAOYSA-N,3373.0,"This molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.",CHEMBL407,,
+[C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,,RTHCYVBBDHJXIQ-UHFFFAOYSA-N,3386.0,This molecule is a selective serotonin reuptake inhibitor (SSRI) widely used as an antidepressant. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL41,,
+[C][C@][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AAXVEMMRQDVLJB-BULBTXNYSA-N,31378.0,"This molecule is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.",CHEMBL1201388,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O],CCCCCCCCCCCCCCCCCCOCC(O)CO,1.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,OGBUMNBNEWYMNJ-UHFFFAOYSA-N,3681.0,This molecule is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent.,CHEMBL1482516,,
+[O][C][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O],OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0,0.0,,,0.0,0.0,,,0.0,,,,PLDUPXSUYLZYBN-UHFFFAOYSA-N,3372.0,This molecule is a phenothiazine and antipsychotic agent which is no longer in common use. This molecule can cause mild and transient serum enzyme elevations and has been linked to rare instances of clinically apparent cholestatic liver injury.,CHEMBL726,,
+[C][S][C][C][C][=O],CSCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CLUWOWRTHNNBBU-UHFFFAOYSA-N,18635.0,"This molecule appears as a colorless to amber liquid with an extremely foul and persistent odor. Slightly soluble in water and denser than water. Contact may slightly irritate skin, eyes and mucous membranes. Moderately toxic. Used as a food additive.",CHEMBL333298,,69748.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][Cl],CC(C)(C)C(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JVSFQJZRHXAUGT-UHFFFAOYSA-N,62493.0,"This molecule appears as colorless fuming liquid with a pungent odor. Very toxic by inhalation, ingestion or skin absorption. Fumes irritate the eyes and mucous membranes. Corrosive to most metals and tissue.",CHEMBL3183814,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][Cl],CCCCC(CC)COC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RTGLJCSUKOLTEM-UHFFFAOYSA-N,62783.0,"This molecule appears as a colorless to light yellow colored liquid. Denser than water. Contact may irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and/or skin absorption.",CHEMBL1880924,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1],CCCCC(CC)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OBETXYAYXDNJHR-UHFFFAOYSA-M,,,,CCCCC(CC)C(=O)[O-],
+[Br][C][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][C][C][Ring1][S][Br],BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,1.0,,DEIGXXQKDWULML-UHFFFAOYSA-N,18529.0,"This molecule is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane, a bromohydrocarbon and a brominated flame retardant.",CHEMBL375298,,
+[C][O][C][N][Branch1][Ring2][C][O][C][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][Ring2][Ring1][Ring2],COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BNCADMBVWNPPIZ-UHFFFAOYSA-N,,,CHEMBL3183742,,
+[O][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],O=Cc1cccc(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUISZCALMBHJQX-UHFFFAOYSA-N,,,CHEMBL1568619,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][S],CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,IYAZLDLPUNDVAG-UHFFFAOYSA-N,,,CHEMBL1886986,,
+[C][/C][=C][/C][=C][/C][=Branch1][C][=O][O-1],C/C=C/C=C/C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WSWCOQWTEOXDQX-MQQKCMAXSA-M,1549237.0,This molecule is a hexadienoate. It is a conjugate base of a sorbic acid.,,CC=CC=CC(=O)[O-],
+[C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C],Cc1cc(C)nc(Nc2ccccc2)n1,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZLIBICFPKPWGIZ-UHFFFAOYSA-N,91650.0,"This molecule is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide.",CHEMBL540677,,
+[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VGGGPCQERPFHOB-MCIONIFRSA-N,439299.0,This molecule is a peptide.,CHEMBL476869,,184462.0
+[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl],Nc1cnn(-c2ccccc2)c(=O)c1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WYKYKTKDBLFHCY-UHFFFAOYSA-N,15546.0,"This molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.",CHEMBL1525705,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][Cl][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl],CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,APTZNLHMIGJTEW-UHFFFAOYSA-N,182951.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It is functionally related to a pyraflufen.",CHEMBL1905010,,
+[C][C][C][C][C][C][=C][C][C][=Branch1][C][=O][O][C],CCCCCC=CCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTDCXFZGUVZRSQ-UHFFFAOYSA-N,14690973.0,This molecule is a fatty acid methyl ester.,CHEMBL3183304,,
+[S][=C][S][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,1.0,,0.0,,1.0,0.0,QFVAWNPSRQWSDU-UHFFFAOYSA-N,67686.0,This molecule is an aromatic amine.,CHEMBL151803,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYEVBITUADOIGY-UHFFFAOYSA-N,31251.0,This molecule is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It is functionally related to a nonanoic acid.,CHEMBL3187336,,
+[C][C][C][C][C][C][C][C][#N],CCCCCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,YSIMAPNUZAVQER-UHFFFAOYSA-N,31286.0,"CID is 31286,compound_name is Octanenitrile,cid_paras is 31286,Molecular_Weight is 125.21,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 5,Exact_Mass is 125.120449483,Monoisotopic_Mass is 125.120449483,Topological_Polar_Surface_Area is 23.8,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 88.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Notmisciblewithwater(234mg/Lat25degC);[ChemIDplus]Liquid;[MSDSonline]"",""Markup"":[{""Start"":18,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL3183772,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MMKRHZKQPFCLLS-UHFFFAOYSA-N,31283.0,This molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol.,CHEMBL207555,,
+[C][C][C][C][C][C][C][Branch1][C][O][C][C][O][C][Branch1][C][C][=O],CCCCCCC(O)CCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RTYFAKSWXDNPPU-UHFFFAOYSA-N,234237.0,"This molecule is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester.",CHEMBL3183178,,
+[C][=C][C][C][C][C][C][C][C][C][O],C=CCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGFSQVPRCWJZQK-UHFFFAOYSA-N,25612.0,This molecule is an aliphatic alcohol.,CHEMBL3183198,,
+[C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][N][Branch2][Ring2][=Branch2][C][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Ring2][Ring1][Branch1][C][C][Ring2][Ring2][Ring2].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O,0.0,,0.0,,,0.0,,,0.0,0.0,,,XGCWGIQCKROJJU-YNMZEGNTSA-N,,,CHEMBL3186881,,
+[C][O][C][C][O][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring2][Ring1][N][C][=N][Ring2][Ring1][S],COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,0.0,0.0,1.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,YREBJGUGKMXPGE-UHFFFAOYSA-N,,,CHEMBL3304291,,422834.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][N][Ring2][Ring1][C][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O],O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,PQDRCVHHJPMGKO-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,
+[C][C][C][O][C][S][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][C][Branch1][Ring1][C][N][=C][C][=C][Ring1][Branch2][F][C][C][Ring1][#C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch1][Br],CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br,0.0,1.0,,,,,,,0.0,,,,IFWLUOOAWLUBQN-UHFFFAOYSA-N,,,CHEMBL3302241,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C@H1][C][C][C@H1][Branch2][Ring1][#C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,,WCPJDRQPTLGHOD-JBACZVJFSA-N,,,CHEMBL3303799,,
+[N][C][=N][C][Branch1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N],Nc1nc(N)c(-c2ccccc2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UPOYFZYFGWBUKL-UHFFFAOYSA-N,10275.0,This molecule is a member of thiazoles.,CHEMBL1514085,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DJQJFMSHHYAZJD-UHFFFAOYSA-N,42963.0,This molecule is an amino acid amide.,CHEMBL1400608,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCCCC[n+]1ccccc1,0.0,0.0,0.0,1.0,,0.0,,1.0,,,,,NEUSVAOJNUQRTM-UHFFFAOYSA-N,2683.0,This molecule is a pyridinium ion.,CHEMBL305906,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N],CCCCCCCCCCCCCCCCN,,,,,,,,0.0,,0.0,,,FJLUATLTXUNBOT-UHFFFAOYSA-N,8926.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL1534653,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PSWBKVWMVVCATC-UHFFFAOYSA-N,779179.0,"CID is 779179,compound_name is Molracetam,cid_paras is 779179,Molecular_Weight is 347.4,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 347.18450629,Monoisotopic_Mass is 347.18450629,Topological_Polar_Surface_Area is 62.3,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 451.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is 40.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1717710,,
+[C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][Ring1][=C],Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,,,,,,,,,,0.0,,,LOCIGFDPZFJXFT-UHFFFAOYSA-N,,,CHEMBL522173,,
+[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][C][C][C][C][=Branch1][P][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][O],COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,0.0,,0.0,,,0.0,,1.0,,1.0,1.0,,DHKKONBXGAAFTB-UHFFFAOYSA-N,1550234.0,This molecule is a diarylheptanoid.,,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,
+[C][N][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CNC(=O)NC(O)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BULMIDNYAWYAMZ-UHFFFAOYSA-N,71808.0,This molecule is a member of ureas.,CHEMBL1902645,,
+[C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C],CCNC(=O)C1CC(C)CCC1C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VUNOFAIHSALQQH-UHFFFAOYSA-N,62907.0,This molecule is a p-menthane monoterpenoid.,CHEMBL3185043,,
+[C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CCc1ccc(O)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHWNEIVBYREQRF-UHFFFAOYSA-N,62465.0,This molecule is a member of methoxybenzenes and a member of phenols.,CHEMBL3186900,,
+[C][C][C][C][C][C][C][/C][=C][/C][=O],CCCCCCC/C=C/C=O,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MMFCJPPRCYDLLZ-CMDGGOBGSA-N,5283345.0,"This molecule is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.",CHEMBL507518,,
+[C][C][/C][=C][\C][C][/C][=C][/C][Branch1][Ring2][O][C][C][O][C][C],CC/C=C\CC/C=C/C(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,,0.0,GCIRJCKOUVCUBZ-OFALOCIGSA-N,,,CHEMBL3188466,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][Cl][=C][Ring1][P][C][O][C][C][Branch1][C][F][Branch1][C][F][F],CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUQAXCIUEPFPSF-UHFFFAOYSA-N,11556911.0,"This molecule is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a cyclic ketone, an aromatic ketone, a member of monochlorobenzenes, an organofluorine compound, an ether and a beta-triketone.",CHEMBL2272077,,372804.0
+[C][N][Branch1][C][C][C][C][S][S][S][C][Ring1][=Branch1],CN(C)C1CSSSC1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DNVLJEWNNDHELH-UHFFFAOYSA-N,35970.0,"This molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.",CHEMBL1551939,,299716.0
+[C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,MXHTZQSKTCCMFG-UHFFFAOYSA-N,24321.0,This molecule is a natural product found in Humulus lupulus with data available.,CHEMBL3184803,,
+[C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O],C[C@@H](O)C(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JVTAAEKCZFNVCJ-UWTATZPHSA-N,61503.0,This molecule is an optically active form of lactic acid having (R)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a (R)-lactate. It is an enantiomer of a (S)-lactic acid.,CHEMBL358850,,
+[O][C][C@H1][O][C@@H1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][#Branch2][O][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch2][=Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][#Branch1][P][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch1][N][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Branch1][#Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][#C][O][C@H1][Ring2][Branch1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][P][O],OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GDSRMADSINPKSL-HSEONFRVSA-N,5287407.0,This molecule is a cycloamylose composed of eight alpha-(1->4) linked D-glucopyranose units.,CHEMBL3182126,,
+[C][C][=C][C][C@@][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@H1][Ring1][#Branch2][C],CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRAQOCYXUMOFCW-YKURLNKLSA-N,442348.0,"This molecule is a natural product found in Salvia tomentosa, Aristolochiaceae, and other organisms with data available.",CHEMBL3185669,,
+[O][=C][Branch2][Ring1][Ring2][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UMNVFYKZOXQOLL-UHFFFAOYSA-N,,,CHEMBL3185856,,
+[C][C][C][C][O][C][C][O][C][C][S][C][#N],CCCCOCCOCCSC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JVGPVVUTUMQJKL-UHFFFAOYSA-N,8196.0,"This molecule appears as brownish oil or clear yellow liquid. (NTP, 1992)",CHEMBL1867205,,
+[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LUVXHMJTVXZFPD-ZDUSSCGKSA-N,,,CHEMBL2086586,,
+[N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2],Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,PTOAARAWEBMLNO-KVQBGUIXSA-N,20279.0,"This molecule is a purine analogue and antineoplastic agent used primarily in the therapy of hairy cell leukemia. This molecule is typically given intravenously daily for 7 days, usually as a single course, and has not been associated with serum enzyme elevations during therapy or with instances of clinically apparent acute liver injury with jaundice.",CHEMBL1619,,
+[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][Ring1][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AGOYDEPGAOXOCK-LERDGGEFSA-N,,,CHEMBL3184688,,
+[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C],COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,DCSUBABJRXZOMT-UHFFFAOYSA-N,2769.0,This molecule is a member of benzamides.,CHEMBL1729,,196649.0
+[C][C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][#Branch1],CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDUWPHTZYNWKRN-UHFFFAOYSA-N,2762.0,"This molecule is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.",CHEMBL1208,,
+[C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DERZBLKQOCDDDZ-JLHYYAGUSA-N,1547484.0,"This molecule is a N-alkylpiperazine, a diarylmethane and an olefinic compound. It has a role as an antiemetic, a histamine antagonist, a calcium channel blocker, a muscarinic antagonist, an anti-allergic agent, a H1-receptor antagonist and a geroprotector.",CHEMBL43064,,
+[Br][C][C][C][Br],BrCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEFLKXRACNJHOV-UHFFFAOYSA-N,8001.0,"This molecule is an organobromide compound. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625)",,BrCCCBr,
+[C][O][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][C][Cl][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2],COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BFPSDSIWYFKGBC-UHFFFAOYSA-N,11289.0,"Small white crystals or white powder. Softens at 226 °F. Odorless. (NTP, 1992)",CHEMBL1200761,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCCOS(=O)(=O)[O-],0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,QTUIJRIDZOSXHJ-UHFFFAOYSA-M,,,,CCCCCCCCCCCCCOS(=O)(=O)[O-],
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C],Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ASWVTGNCAZCNNR-UHFFFAOYSA-N,5327.0,"This molecule appears as odorless sticky, white or creamy-white crystalline powder. Slightly bitter taste. An antibacterial.",CHEMBL446,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1],O=S(=O)([O-])[O-].[Na+].[Na+],0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PMZURENOXWZQFD-UHFFFAOYSA-L,24436.0,This molecule is an inorganic sodium salt.,CHEMBL233406,,
+[C][C][=N][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][S][C],Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NHUHCSRWZMLRLA-UHFFFAOYSA-N,5344.0,"This molecule is an odorless white to yellowish crystalline powder. Slightly bitter taste. Acid to litmus. (NTP, 1992)",CHEMBL453,,
+[C][O][C][=C][C][Branch2][Ring2][=C][C@H1][O][C][=C][C][Branch2][Ring1][=Branch2][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Ring1][=N][O][=C][C][=C][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring1][Branch2][C][O][=C][C][=C][Ring2][Ring1][S][O],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,0.0,,1.0,,,0.0,0.0,0.0,0.0,1.0,,0.0,SEBFKMXJBCUCAI-HKTJVKLFSA-N,31553.0,"This molecule is a flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has a role as an antioxidant, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a flavonolignan, a polyphenol, an aromatic ether, a benzodioxine and a secondary alpha-hydroxy ketone.",CHEMBL431701,,
+[O][=S][=Branch1][C][=O][C][C][=C][C][Ring1][=Branch1],O=S1(=O)CC=CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MBDNRNMVTZADMQ-UHFFFAOYSA-N,6498.0,This molecule appears as white crystals with a pungent odor. Melting point 64-65.5 °C.,CHEMBL3182104,,
+[C][C][C][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O],CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ONWXNHPOAGOMTG-UHFFFAOYSA-N,5362.0,"This molecule is a pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. This molecule is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrazolidines, a monocarboxylic acid and a hemisuccinate.",CHEMBL1414320,,
+[C][N][C][C][O],CNCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OPKOKAMJFNKNAS-UHFFFAOYSA-N,8016.0,This molecule appears as a clear colorless liquid. Flash point 165 °F. Less dense than water and soluble in water. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make other chemicals.,CHEMBL104083,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N],NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,GJQPMPFPNINLKP-UHFFFAOYSA-N,3038.0,"These molecules is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene., This molecule is used in the treatment of glaucoma., This molecule is a Carbonic Anhydrase Inhibitor. The mechanism of action of dichlorphenamide is as a Carbonic Anhydrase Inhibitor.",CHEMBL17,,
+[C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=S+1][C][Ring1][=N][=C][Ring1][P],CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,0.0,0.0,1.0,1.0,,,0.0,1.0,0.0,0.0,1.0,1.0,RBTBFTRPCNLSDE-UHFFFAOYSA-N,4139.0,"This molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.",CHEMBL191083,,
+[C][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],C=CCc1ccc(OC)c(OC)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,7127.0,"This molecule is a clear colorless to pale yellow liquid with a spicy earthy odor. Bitter burning taste. (NTP, 1992)",CHEMBL108861,,64358.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CURUTKGFNZGFSE-UHFFFAOYSA-N,3042.0,"This molecule is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It is functionally related to a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.",CHEMBL1123,,
+[C][C][O][C][Branch1][C][C][Branch1][C][C][C],CCOC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,NUMQCACRALPSHD-UHFFFAOYSA-N,12512.0,"This molecule is a clear light yellow liquid. (NTP, 1992), This molecule is an ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot. It has a role as a fuel additive. It is an ether and a volatile organic compound., This molecule is a natural product found in Tuber borchii with data available.",CHEMBL1409831,,
+[C][O][C][=O],COC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TZIHFWKZFHZASV-UHFFFAOYSA-N,7865.0,"This molecule appears as a clear colorless liquid with an agreeable odor. Flash point -27 °F. Less dense than water Vapors heavier than air., This molecule is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It is functionally related to a methanol., This molecule is a natural product found in Aloe africana and Coffea arabica with data available.",CHEMBL295026,,
+[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BHELIUBJHYAEDK-OAIUPTLZSA-N,71961.0,This molecule is a peptide.,CHEMBL1318150,,
+[C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][#Branch1][C][C],C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,1.0,,,1.0,1.0,,0.0,0.0,,,1.0,KIQQMECNKUGGKA-NMYWJIRASA-N,6540478.0,"This molecule is a steroid ester, a ketoxime and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.",CHEMBL1200934,,
+[C][C][=C][Branch2][=Branch1][Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Branch1][Ring1],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RIQIJXOWVAHQES-UNAKLNRMSA-N,5282180.0,This molecule is a tocol.,CHEMBL262520,,
+[C][O][C][=Branch1][C][=O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],COC(=O)CCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XQSLKIBWQSTAGK-UHFFFAOYSA-N,2582.0,This molecule is a methyl ester resulting from the formal condensation of the carboxy group of 4-(trimethylammonio)butanoic acid with methanol. It is a quaternary ammonium ion and a methyl ester. It is functionally related to a 4-(trimethylammonio)butanoic acid.,CHEMBL1896433,,
+[C][N+1][Branch2][Ring1][=N][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][P][C][C][C][C][C][Ring2][Ring1][Branch2],C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AXWZZEWIGNYBGA-UHFFFAOYSA-N,,,CHEMBL1725250,,
+[C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][Branch1][C][N][=O],CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,AYLPVIWBPZMVSH-FCKMLYJASA-N,10328936.0,This molecule is a peptide.,CHEMBL373569,,
+[C][C][Branch1][Ring2][C][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CC(CC=O)CCCC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPFVBOQKRVRMJB-UHFFFAOYSA-N,7888.0,This molecule is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has a role as an allergen and a fragrance. It is functionally related to a citronellal.,CHEMBL3186027,,
+[C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HEGSGKPQLMEBJL-RKQHYHRCSA-N,62852.0,This molecule is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.,CHEMBL446037,,
+[C][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,0.0,0.0,,,,,,,,,1.0,,NMKSAYKQLCHXDK-UHFFFAOYSA-N,3336.0,This molecule is a diarylmethane.,CHEMBL254832,,
+[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][N][=C][Ring1][=Branch2][Ring1][N][C@@H1][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][S],COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1,0.0,,,,,0.0,,,,,,1.0,RXWNCPJZOCPEPQ-NVWDDTSBSA-N,439530.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL469912,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HUNIPYLVUPMFCZ-UHFFFAOYSA-N,4045.0,This molecule is a member of methoxybenzenes.,CHEMBL1368380,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IRYFCWPNDIUQOW-UHFFFAOYSA-N,15139.0,This molecule is an aromatic ketone.,CHEMBL58792,,
+[C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDMWSLGGVTVJPG-UHFFFAOYSA-N,4199.0,"This molecule is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug.",CHEMBL278819,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S],CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,TWIIVLKQFJBFPW-UHFFFAOYSA-N,1984.0,This molecule is a carbonyl compound.,CHEMBL92590,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1],CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,FHXBMXJMKMWVRG-SLHNCBLASA-N,9818306.0,This molecule is a steroid ester.,CHEMBL1200430,,
+[C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P],Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,FSKFPVLPFLJRQB-UHFFFAOYSA-N,5511.0,This molecule is an aromatic ketone.,CHEMBL1076211,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C],CC(C)COC(=O)CCCCC(=O)OCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDOFJDLLWVCMRU-UHFFFAOYSA-N,8831.0,This molecule is a fatty acid ester.,CHEMBL3184260,,
+[O][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,,,,,,,,1.0,,1.0,,,JHELOZJAKXYVBE-UHFFFAOYSA-N,,,CHEMBL3188653,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2],O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UETHPMGVZHBAFB-UHFFFAOYSA-L,,,,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1,
+[C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][O][=O],CCNC1(c2cccs2)CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QAXBVGVYDCAVLV-UHFFFAOYSA-N,26533.0,This molecule is an aralkylamine.,CHEMBL2110703,,
+[C][C][N][Branch1][C][O][C][C],CCN(O)CC,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVCOIAYSJZGECG-UHFFFAOYSA-N,,,CHEMBL3184786,,
+[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C],O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AKPLHCDWDRPJGD-UHFFFAOYSA-N,2997.0,"This molecule is a 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. It has a role as a GABA modulator, an anxiolytic drug, an anticonvulsant, a sedative and a human metabolite. It is a 1,4-benzodiazepinone and an organochlorine compound., An intermediate in the metabolism of DIAZEPAM to OXAZEPAM. It may have actions similar to those of diazepam., This molecule is a natural product found in Fagopyrum esculentum, Glycine max, and other organisms with data available., This molecule is a metabolite of Diazepam. Diazepam, first marketed as Valium by Hoffmann-La Roche, is a benzodiazepine drug. Nordazepam, also known as desoxydemoxepam, nordiazepam and desmethyldiazepam, is a 1,4-benzodiazepine derivative. Like other benzodiazepine derivatives, it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties. (Wikipedia)",CHEMBL523,,
+[C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br],COc1cc(CC(C)N)c(OC)cc1Br,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,FXMWUTGUCAKGQL-UHFFFAOYSA-N,,,CHEMBL6607,,
+[C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Ring1][=Branch2][=N][Ring1][=N],Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,0.0,1.0,0.0,,,,1.0,0.0,1.0,0.0,1.0,,GPTXWRGISTZRIO-UHFFFAOYSA-N,6301.0,"This molecule is a monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has a role as an antibacterial drug, an antiseptic drug and an antiprotozoal drug. It is an organochlorine compound and a monohydroxyquinoline.",CHEMBL224325,,
+[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C],CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,0.0,0.0,BDYYDXJSHYEDGB-UHFFFAOYSA-N,19529.0,"This molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of furan-2-carboxylic acid with the hydroxy group of 2,2-dichloro-N-(4-hydroxyphenyl)-N-methylacetamide. It is a drug used for the treatment of asymptomatic amebiasis. It has a role as an antiamoebic agent and a prodrug. It is a member of furans, a carboxylic ester, a tertiary carboxamide and an organochlorine compound.",CHEMBL1334860,,
+[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][=C],CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,0.0,,1.0,,,,,,,,1.0,,VBGLYOIFKLUMQG-UHFFFAOYSA-N,2543.0,"Leaflets. (NTP, 1992)",CHEMBL74415,,
+[C][N][C][C][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C],CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,JAQUASYNZVUNQP-PVAVHDDUSA-N,5360697.0,This molecule is a morphinane alkaloid.,CHEMBL1254766,,
+[C][O][C@@][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][#Branch2],CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WZOZEZRFJCJXNZ-ZBFHGGJFSA-M,475319.0,"This molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.",,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21,
+[C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][C@H1][Ring1][=N][Ring1][#Branch2],Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,,,,,,,,,,0.0,,,YFAGHNZHGGCZAX-JKIFEVAISA-M,6426742.0,This molecule is a penicillinate anion. It is a conjugate base of a dicloxacillin.,,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C],COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQNDDEOPVVGCPG-UHFFFAOYSA-N,59768.0,This molecule is a cardioselective beta-blocker used in parenteral forms in the treatment of arrhythmias and severe hypertension. This molecule has not been linked to instances of clinically apparent drug induced liver injury.,CHEMBL768,,
+[C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C],C=CC(=O)NC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNILTEGFHQSKFF-UHFFFAOYSA-N,,,CHEMBL1527236,,
+[O][=C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,0.0,,1.0,,1.0,,1.0,0.0,0.0,1.0,1.0,,ZHMIOPLMFZVSHY-UHFFFAOYSA-N,,,CHEMBL118148,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,,,,,,,,,,0.0,,,JYGLAHSAISAEAL-UHFFFAOYSA-N,6719.0,"This molecule appears as odorless pale yellow crystals. Used as a rodenticide and anticoagulant medication. (EPA, 1998)",CHEMBL1413199,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C][C@H1][C@H1][C@H1][Branch1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][#Branch1][Ring1][S][C][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C@H1][Ring1][P][Cl],CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,1.0,1.0,,,,0.0,0.0,,0.0,,0.0,0.0,DJHCCTTVDRAMEH-DUUJBDRPSA-N,636374.0,"This molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a prednisolone.",CHEMBL1200989,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O],CC(C)c1cccc(C(C)C)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OLBCVFGFOZPWHH-UHFFFAOYSA-N,4943.0,"This molecule is the mostly commonly used parenteral anesthetic agent in the United States, extensively used for minor and outpatient surgical procedures because of its rapid onset and reversal of action, and in intensive care units (ICUs) for maintenance of coma. This molecule has been associated with rare instances of idiosyncratic acute liver injury; in addition, prolonged high dose propofol therapy can cause the “This molecule infusion syndrome” which is marked by bradyarrhythmias, metabolic acidosis, rhabdomyolysis, hyperlipidemia and an enlarged or fatty liver.",CHEMBL526,,
+[C][N][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1],CNC(C)CC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JCRIVQIOJSSCQD-UHFFFAOYSA-N,7558.0,This molecule is a secondary amino compound.,CHEMBL2105275,,
+[C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C],Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXWLVJLKJGVOKE-UHFFFAOYSA-N,3778.0,"This molecule is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It is functionally related to an antipyrine.",CHEMBL28318,,
+[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1],[O-][Cl+3]([O-])([O-])[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLTRZXGMWDSKGL-UHFFFAOYSA-M,123351.0,"This molecule appears as crystalline or powdered solids. May explode under exposure to heat or fire. If available, obtain the technical name from the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information.",,[O-][Cl+3]([O-])([O-])[O-],
+[C][C][N][Branch1][C][C][N][=O],CCN(C)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RTDCJKARQCRONF-UHFFFAOYSA-N,25418.0,This molecule is a nitroso compound.,CHEMBL164852,,
+[C][C][C][C][C][O],CCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AMQJEAYHLZJPGS-UHFFFAOYSA-N,6276.0,"This molecule appears as a colorless liquid with a mild to moderately strong odor. Less dense than water. Flash point 91 °F. Boiling point 280 °F. Vapors heavier than air. Moderately toxic by ingestion. Vapors may irritate skin and eyes. Used as a solvent and to make other chemicals., This molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol, a pentanol and a short-chain primary fatty alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Zingiber mioga, Geum heterocarpum, and other organisms with data available.",CHEMBL14568,,
+[O][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=NN(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,UBUCNCOMADRQHX-UHFFFAOYSA-N,6838.0,"This molecule is an industrial compound. It is an orange-brown or yellow solid that has been produced since 1945. This molecule is used to make rubber products such as tires or to make other chemicals. In the early 1980s, most U.S. rubber manufacturers replaced it with more efficient chemicals. Today, only one manufacturer in the United States produces n-nitrosodiphenylamine. We do not know if it occurs naturally in the environment. There is some evidence that microorganisms make it.",CHEMBL165491,,
+[O][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],O=Nc1ccc(Nc2ccccc2)cc1,0.0,,0.0,,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,OIJHFHYPXWSVPF-UHFFFAOYSA-N,9074.0,"This molecule appears as green plates with bluish luster or a black powder. (NTP, 1992)",CHEMBL1600998,,312112.0
+[C][C][C][N][Branch1][Ring2][C][C][C][N][=O],CCCN(CCC)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLKFDHTUAUWZPQ-UHFFFAOYSA-N,12130.0,"This molecule is a chemical produced by industry in small amounts for research. It is a yellow liquid at room temperature. Small amounts of n-nitrosodi-n-propylamine are produced as a side reaction during some manufacturing processes, as a contaminant in some weed killers, and during the manufacture of some rubber products.",CHEMBL166242,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEMXHQIAXOOASZ-UHFFFAOYSA-N,6380.0,"This molecule is the simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups.",CHEMBL46486,,
+[O][=N][N][C][C][C][C][C][C][C][Ring1][Branch2],O=NN1CCCCCCC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RCFKQVLHWYOSFF-UHFFFAOYSA-N,30360.0,This molecule is a nitrosamine.,CHEMBL165634,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=O],COc1cc(OC)c(OC)cc1C=O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAJBQAYHSQIQRE-UHFFFAOYSA-N,20525.0,"This molecule is a beige powder. (NTP, 1992)",CHEMBL1164301,,223254.0
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],C=C(C)C(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BOQSSGDQNWEFSX-UHFFFAOYSA-N,20769.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL3186387,,
+[N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],N=C(N)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXXJHWLDUBFPOL-UHFFFAOYSA-N,2332.0,This molecule is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It is functionally related to a benzoic acid. It is a conjugate base of a benzamidine(1+).,CHEMBL20936,,8015.0
+[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCC[N+](CCCC)(CCCC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DZLFLBLQUQXARW-UHFFFAOYSA-N,16028.0,This molecule is a quaternary ammonium ion.,CHEMBL1236196,,
+[C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKMFBWQBDIGMHM-UHFFFAOYSA-N,15387.0,This molecule is an aromatic ketone.,CHEMBL1531134,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],CC(=O)CC(=O)OC(C)(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKUYRAMKJLMYLO-UHFFFAOYSA-N,,,CHEMBL3187029,,
+[N][=C][Branch1][C][N][N][N],N=C(N)NN,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HAMNKKUPIHEESI-UHFFFAOYSA-N,2146.0,"This molecule is a one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines and a one-carbon compound.",CHEMBL225304,,
+[O][C][C][S][S][C][C][O],OCCSSCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KYNFOMQIXZUKRK-UHFFFAOYSA-N,15906.0,This molecule is an organic disulfide.,CHEMBL1233278,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N],Cc1ccc(C(N)=O)cc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VYBKAZXQKUFAHG-UHFFFAOYSA-N,,,CHEMBL3187466,,
+[Cl][C][C][C][C][C][C][Cl],ClCCCCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVISMSJCKCDOPU-UHFFFAOYSA-N,16551.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL3183456,,
+[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],CN1C(=O)CC(C)(c2ccccc2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJXPJJZHWIXJCJ-UHFFFAOYSA-N,6476.0,"This molecule is a succinimide-based anticonvulsant similar to ethosuximide that is used for absence (petit mal) seizures in both adults and children. This molecule was associated with hepatic injury in experimental animals, but has not been linked to serum enzyme elevations during treatment or to cases of clinically apparent liver injury with jaundice.",CHEMBL697,,
+[C][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][#Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][O][C@@H1][Ring2][Branch1][Branch1][C],CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,,,,1.0,,0.0,,,,,1.0,0.0,IYJMSDVSVHDVGT-PEQKVOOWSA-N,443946.0,This molecule is a cardenolide glycoside.,CHEMBL1697843,,
+[C][C@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O],C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CJCSPKMFHVPWAR-JTQLQIEISA-N,38853.0,"This molecule appears as colorless or almost colorless crystals or white to yellowish-white fine powder. Almost tasteless. In the sesquihydrate form. pH (saturated aqueous solution) about 5.0. (NTP, 1992)",CHEMBL459,,
+[C][C][C][Branch1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,,0.0,SPNQRCTZKIBOAX-UHFFFAOYSA-N,36565.0,This molecule is a C-nitro compound.,CHEMBL1256669,,
+[C][C@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,,,,,,,,0.0,,0.0,,,APUDBKTWDCXQJA-QIDMFYOTSA-N,65502.0,This molecule is a racemate.,CHEMBL2110988,,
+[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YQZBAXDVDZTKEQ-UHFFFAOYSA-N,71399.0,"This molecule is the succinate salt form of loxapine, a tricyclic dibenzoxazepine antipsychotic agent with antiemetic, sedative, anticholinergic, and antiadrenergic actions. Loxapine succinate exerts its actions by blocking the dopamine receptors at postsynaptic receptor sites in the limbic system, cortical system and basal ganglia, thereby reducing the hallucinations and delusions that are associated with schizophrenia. This agent also exerts extrapyramidal side effects.",CHEMBL1201155,,
+[N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C],Nc1ccc2cc(S(=O)(=O)O)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SEMRCUIXRUXGJX-UHFFFAOYSA-N,7116.0,This molecule is an aminonaphthalenesulfonic acid.,CHEMBL3187325,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,0.0,1.0,1.0,,,,1.0,1.0,0.0,1.0,,1.0,FMMWHPNWAFZXNH-UHFFFAOYSA-N,2336.0,This molecule appears as a liquid. Presents a threat to the environment. Immediate steps should be taken to limits its spread to the environment. Easily penetrates the soil and contaminates groundwater or nearby waterways.,CHEMBL31184,,14785.0
+[N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],Nc1ccc(-c2ccc(N)cc2)cc1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,HFACYLZERDEVSX-UHFFFAOYSA-N,7111.0,"This molecule is a manufactured chemical that does not occur naturally. It is a crystalline solid that may be grayish-yellow, white, or reddish-gray. In the environment, benzidine is found in either its ""free"" state (as an organic base), or as a salt. This molecule was used to produce dyes for cloth, paper, and leather. It is no longer produced or used commerically in the U.S.",CHEMBL15901,,5741.0
+[N][#C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,0.0,0.0,,1.0,,0.0,,,,0.0,,,RQDJADAKIFFEKQ-UHFFFAOYSA-N,86138.0,"This molecule is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.",CHEMBL1879687,,
+[Ba+2],[Ba+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XDFCIPNJCBUZJN-UHFFFAOYSA-N,104810.0,"This molecule is a barium cation, a divalent metal cation and a monoatomic dication. It has a role as a cofactor.",,[Ba+2],
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HUMNYLRZRPPJDN-UHFFFAOYSA-N,240.0,"This molecule appears as a clear colorless to yellow liquid with a bitter almond odor. Flash point near 145 °F. More denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. The primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways. Used in flavoring and perfume making., This molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor., This molecule is an aromatic aldehyde bearing a single formyl group with an almond odor. This molecule can be derived from natural sources and is widely used by the chemical industry in the preparation of various aniline dyes, perfumes, flavorings, and pharmaceuticals., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Xylopia aromatica, and other organisms with data available.",CHEMBL15972,,5799.0
+[C][=C][C][C][C],C=CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YWAKXRMUMFPDSH-UHFFFAOYSA-N,8004.0,"This molecule is a colorless liquid with an odor of gasoline. Flash point -20 °F (Aldrich). Insoluble in water and less dense than water. Hence floats on water. Flammable vapor is produced. Boiling point 86 °F. (USCG, 1999)",CHEMBL295337,,
+[C][C][O][C][=Branch1][C][=O][C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],CCOC(=O)CP(=O)(OCC)OCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GGUBFICZYGKNTD-UHFFFAOYSA-N,,,CHEMBL3185304,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,MILSYCKGLDDVLM-UHFFFAOYSA-N,,,CHEMBL3184005,,
+[O][=C][Branch1][C][O][C][O][C][C][=Branch1][C][=O][O],O=C(O)COCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEVGZEDELICMKH-UHFFFAOYSA-N,8088.0,This molecule is a dicarboxylic acid.,CHEMBL1234950,,
+[Cl][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][#Branch2][Cl],Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,,0.0,ATYLRBXENHNROH-UHFFFAOYSA-N,25608.0,"This molecule is a slightly opaque pale yellow liquid. (NTP, 1992)",CHEMBL1567313,,
+[C][C][C][C][C],CCCCC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,OFBQJSOFQDEBGM-UHFFFAOYSA-N,8003.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 57 °F. Boiling point 97 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane., This molecule is a natural product found in Calendula officinalis and Allium ampeloprasum with data available., This molecule is found in alcoholic beverages. This molecule is present in hop oil.This molecule is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane. This molecule is one of the primary blowing agents used in the production of polystyrene foam. This molecule has been shown to exhibit radical scavenger function (A7839). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL16102,,
+[N][#C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][C][#N],N#CC(C#N)=C(C#N)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,NLDYACGHTUPAQU-UHFFFAOYSA-N,12635.0,"This molecule is a chemical compound of cyanide. It is used to prepare numerous organic superconductors, usually by serving as a single electron oxidant of an organic electron donor. Such charge-transfer salts are sometimes called Bechgaard salt. (L615)",CHEMBL3188794,,
+[C][C][C][C][=N][C][C][C][N][Ring1][=Branch1][C][C][Ring1][O],C1CCC2=NCCCN2CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GQHTUMJGOHRCHB-UHFFFAOYSA-N,,,CHEMBL1489129,,283785.0
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],O=C(O)c1c2ccccc2cc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,XGWFJBFNAQHLEF-UHFFFAOYSA-N,2201.0,This molecule is an anthroic acid carrying the carboxy substituent at position 9.,CHEMBL1513985,,
+[O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CBr)c1ccccc1,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,0.0,,0.0,0.0,LIGACIXOYTUXAW-UHFFFAOYSA-N,6259.0,"This molecule appears as a crystalline solid or a liquid with a sharp odor. Toxic by inhalation, ingestion and skin absorption. A severe eye irritant (a lachrymator). Used to make other chemicals.",CHEMBL102953,,60611.0
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[N][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=N][Ring1][Branch2],Nc1nc(Cl)cc(Cl)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JPZOAVGMSDSWSW-UHFFFAOYSA-N,,,CHEMBL3188288,,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O],COc1ccc(C=O)cc1O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JVTZFYYHCGSXJV-UHFFFAOYSA-N,12127.0,"This molecule is a natural product found in Ficus erecta var. beecheyana, Sphallerocarpus gracilis, and other organisms with data available.",CHEMBL275563,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCN(CC)CCNC(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REQCZEXYDRLIBE-UHFFFAOYSA-N,4913.0,"This molecule is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.",CHEMBL640,,
+[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][=Branch1][Ring1][#Branch2],O=c1c(=O)c2cccc3cccc1c32,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,1.0,AFPRJLBZLPBTPZ-UHFFFAOYSA-N,6724.0,"This molecule is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.",CHEMBL395653,,150756.0
+[O][=C][NH1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=c1[nH][nH]c2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,SWEICGMKXPNXNU-UHFFFAOYSA-N,,,CHEMBL276725,,1267.0
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][Br],CC1(C)C(=O)N(Cl)C(=O)N1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PIEXCQIOSMOEOU-UHFFFAOYSA-N,61828.0,"This molecule is an organobromide compound. It is structurally related to hydantoin. It is a white crystalline compound with a slight bromine and acetone odor and is insoluble in water, but soluble in acetone. BCDMH is used as a solid halohydantion product for water disinfection and is an excellent source of both chlorine and bromine as it reacts slowly with water releasing hypochlorous acid and hypobromous acid along with 5,5-dimethylhydantion. It is primarily used as a chemical disinfectant for recreational water and drinking water purification. BCDMH was described as being responsible for an epidemic of irritant contact dermatitis in the UK (1983). It is prepared by first brominating, then chlorinating 5,5-dimethylhydantoin.",CHEMBL3187930,,
+[O][=C][C][Branch1][C][I][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2][I],O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,,KVFPRLVRGPLMDH-UHFFFAOYSA-L,3770186.0,"cid is 3770186,compound_name is 2-[(3,5-Diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate,cid_paras is 3770186,Molecular_Weight is 819.9,XLogP3 is 7.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 819.6601,Monoisotopic_Mass is 819.6601,Topological_Polar_Surface_Area is 80.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is -2,Complexity is 675,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I,
+[C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,YASAKCUCGLMORW-UHFFFAOYSA-N,77999.0,This molecule is an insulin sensitizing agent and thiazolidinedione that is indicated for the treatment of type 2 diabetes. This molecule has been linked to rare instances of acute liver injury.,CHEMBL121,,
+[C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)N(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMFYAZJNDOZIFV-UHFFFAOYSA-N,25711.0,"This molecule appears as needles or grayish-white powder. (NTP, 1992)",CHEMBL1386499,,
+[C][N][Branch1][Ring2][C][C][O][C][C][O],CN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CRVGTESFCCXCTH-UHFFFAOYSA-N,7767.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL3185149,,
+[C][C][C][C][C][C][Ring1][Branch1],CC1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,,,GDOPTJXRTPNYNR-UHFFFAOYSA-N,7296.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point near 20 °F. Very dangerous fire risk. Vapors may be narcotic and irritating. Used to make other chemicals., This molecule is a cycloalkane that is cyclopentane substituted by a single methyl group. It has a role as a human metabolite and a plant metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclopentane., This molecule is a natural product found in Tuber borchii with data available., This molecule is isolated from Helianthus annuus (sunflower). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL30940,,
+[C][=C][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][C][=C],C=CC(=O)NCNC(=O)C=C,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,0.0,0.0,ZIUHHBKFKCYYJD-UHFFFAOYSA-N,8041.0,"This molecule is a white crystalline powder with a neutral odor. (NTP, 1992)",CHEMBL1401480,,261425.0
+[C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,INUNXTSAACVKJS-OAQYLSRUSA-N,92943.0,"This molecule is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.",CHEMBL2365707,,
+[N][#C][S][C][S][C][#N],N#CSCSC#N,0.0,,0.0,,,1.0,1.0,,1.0,1.0,,1.0,JWZXKXIUSSIAMR-UHFFFAOYSA-N,22772.0,"This molecule appears as yellow to light orange-colored mass or yellow powder. (NTP, 1992)",CHEMBL1524617,,292836.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1-c1ccccc1,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,TWBPWBPGNQWFSJ-UHFFFAOYSA-N,7015.0,"This molecule appears as colorless or purplish crystals. (NTP, 1992)",CHEMBL296021,,
+[C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],Cc1ccc(C(=O)c2ccccc2)cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WXPWZZHELZEVPO-UHFFFAOYSA-N,,,CHEMBL371531,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC,0.0,,,,,,,,,,1.0,,YCBRTSYWJMECAH-UHFFFAOYSA-N,,,CHEMBL3306349,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PFEFOYRSMXVNEL-UHFFFAOYSA-N,,,CHEMBL387905,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C],CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RZJQGNCSTQAWON-UHFFFAOYSA-N,5090.0,"This molecule is a nonsteroidal antiinflammatory drug (NSAID) that selectively inhibits cyclooxgenase-2 (Cox-2), which was used in the therapy of chronic arthritis and mild-to-moderate musculoskeletal pain. This molecule was withdrawn in 2004 because of an association with an increase in cardiovascular events with its long term use. This molecule had also been linked transient serum aminotransferase elevations during therapy and to rare instances of idiosyncratic drug induced liver disease., This molecule is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide., This molecule is used for the treatment of osteoarthritis, rheumatoid arthritis, acute pain in adults, and primary dysmenorrhea, as well as acute treatment of migraine attacks with or without auras. This molecule is a solid. This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. This molecule has a half-life of 17 hours and its mean oral bioavailability at therapeutically recommended doses of 125, 25, and 50 mg is approximately 93%. The proteins that rofecoxib target include elastin and prostaglandin G/H synthase 2. Cytochrome P450 1A2, Cytochrome P450 3A4, Cytochrome P450 2C9, Cytochrome P450 2C8, and Prostaglandin G/H synthase 1 are known to metabolize rofecoxib. On September 30, 2004, Merck voluntarily withdrew rofecoxib from the market because of concerns about increased risk of heart attack and stroke associated with long-term, high-dosage use., This molecule is a synthetic, nonsteroidal derivative of phenyl-furanone with antiinflammatory, antipyretic and analgesic properties and potential antineoplastic properties.  This molecule binds to and inhibits the enzyme cyclooxygenase-2 (COX-2), resulting in an inhibition of the conversion of arachidonic acid to prostaglandins.  COX-related metabolic pathways may represent key regulators of cell proliferation and neo-angiogenesis. Some epithelial tumor cell types overexpress pro-angiogenic COX-2. (NCI04)",CHEMBL122,,
+[C][C][C@@H1][Branch1][C][O][C][Branch1][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,0.0,QIRAYNIFEOXSPW-YLJYHZDGSA-N,,,CHEMBL159660,,
+[C][C][C][C][S],CCCCS,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WQAQPCDUOCURKW-UHFFFAOYSA-N,8012.0,"This molecule appears as a clear, colorless liquid with a strong skunk-like odor. Flash point in range -18 to 43 °F. Less dense than water and slightly soluble in water. Vapors heavier than air.",CHEMBL3188256,,
+[C][C][C@H1][Branch1][C][O][C][Branch1][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,QIRAYNIFEOXSPW-PXNSSMCTSA-N,,,CHEMBL1325,,96209.0
+[Br][C][=C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1],Brc1c(NC2=NCCN2)ccc2nccnc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XYLJNLCSTIOKRM-UHFFFAOYSA-N,2435.0,"This molecule is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.",CHEMBL844,,
+[C][C@][C][=C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,MEHHPFQKXOUFFV-OWSLCNJRSA-N,25015.0,"This molecule is a 3-oxo-Delta(4) steroid that is estra-4,9,11-triene carrying an oxo group at position 3 and a hydroxy group at position 17beta. It is a synthetic anabolic steroid used for muscle growth in livestock. It has a role as a plant metabolite and an endocrine disruptor. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a C18-steroid and an anabolic androgenic steroid.",CHEMBL3182355,,
+[C][S+1][Branch1][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O],C[S+](C)CCC(N)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YDBYJHTYSHBBAU-UHFFFAOYSA-O,458.0,"This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",,C[S+](C)CCC(N)C(=O)O,
+[N][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=N][\O][C][C][=Branch1][C][=O][O-1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,UIMOJFJSJSIGLV-JNHMLNOCSA-L,,,,NC(=O)OCC1C(NC(=O)C(=NOCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S],Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XIAHSJTUQAWUAW-UHFFFAOYSA-N,,,CHEMBL2356074,,
+[C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S],COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MJVGBKJNTFCUJM-UHFFFAOYSA-N,71645.0,This molecule is a member of benzophenones.,CHEMBL1898387,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CCCCCCOC(=O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RVYGVBZGSFLJKH-UHFFFAOYSA-N,,,CHEMBL1474122,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1],COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,,,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,DJEIHHYCDCTAAH-UHFFFAOYSA-N,4237.0,This molecule is a member of methoxybenzenes.,CHEMBL259972,,162078.0
+[C][/C][=Branch1][O][=N][\C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],C/C(=N\Cc1ccccc1)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DNSDMSAATMZYNW-FOWTUZBSSA-N,,,CHEMBL3989813,,
+[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],CCCC(C)(COC(N)=O)COC(=O)NC1CC1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PTEUWWFEEPASRM-UHFFFAOYSA-N,,,CHEMBL2106702,,
+[C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,0.0,1.0,YAQKGZXXQNKEET-UHFFFAOYSA-N,24107.0,This molecule is a benzodiazepine.,CHEMBL1723823,,
+[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLRGJRBPOGGCBT-UHFFFAOYSA-N,5505.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL782,,
+[C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HDIFHQMREAYYJW-XGXNLDPDSA-N,6433266.0,This molecule is an aliphatic alcohol.,CHEMBL3186157,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],CCCCCCCC(=O)OCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GHBFNMLVSPCDGN-UHFFFAOYSA-N,3033877.0,This molecule is a 1-monoglyceride that has octanoyl as the acyl group. It is a 1-monoglyceride and an octanoate ester.,CHEMBL1570482,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],CCCCCCCCCCCCCC(=O)OCC(O)CO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DCBSHORRWZKAKO-UHFFFAOYSA-N,79050.0,This molecule is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester.,CHEMBL463092,,
+[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OUDSBRTVNLOZBN-UHFFFAOYSA-N,5503.0,"This molecule appears as white to off-white crystalline powder. Odorless or with a slight odor. (NTP, 1992)",CHEMBL817,,
+[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],C=CCN(CC=C)C(=O)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRMLFORXOOIJDR-UHFFFAOYSA-N,37829.0,This molecule is a tertiary carboxamide.,CHEMBL2251310,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BXWNKGSJHAJOGX-UHFFFAOYSA-N,2682.0,This molecule is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.,CHEMBL706,,
+[C][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],C=CCc1ccc(OC)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFMSMUAANRJZFM-UHFFFAOYSA-N,8815.0,"This molecule is a colorless liquid with odor of anise. Insoluble in water. Isolated from rind of persea gratissima grath. and from oil of estragon. Found in oils of Russian anise, basil, fennel turpentine, tarragon oil, anise bark oil. (NTP, 1992)",CHEMBL470671,,
+[C][=C][C][=Branch1][C][=O][O][C],C=CC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BAPJBEWLBFYGME-UHFFFAOYSA-N,7294.0,"This molecule is a colorless volatile liquid with an acrid odor. Flash point 27 °F. Vapors may irritate the eyes and respiratory system. Highly toxic by inhalation, ingestion and skin absorption. Less dense than water (0.957 gm / cm3) and slightly soluble in water, hence floats on water. Vapors heavier than air.",CHEMBL9019,,
+[O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring1],O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,1.0,,YDQWDHRMZQUTBA-UHFFFAOYSA-N,10207.0,This molecule is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone and an aromatic primary alcohol. It is functionally related to a chrysazin.,CHEMBL40275,,20623.0
+[C][C][S][C][C][S][Ring1][=Branch1],C1CSCCS1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,LOZWAPSEEHRYPG-UHFFFAOYSA-N,10452.0,This molecule is a dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.,CHEMBL3183037,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)C(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QAHFOPIILNICLA-UHFFFAOYSA-N,13728.0,This molecule appears as colorless to off-white crystals. Used as an herbicide.,CHEMBL2252192,,
+[O][C][C@H1][O][C@@H1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][#Branch1][P][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch1][N][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Branch1][#Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][#C][O][C@H1][Ring2][Ring2][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][O],OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,HFHDHCJBZVLPGP-RWMJIURBSA-N,444913.0,"Hexagonal plates or blade-shaped needles. (NTP, 1992)",CHEMBL1230813,,
+[C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XKGDWZQXVZSXAO-ADYSOMBNSA-N,5354133.0,This molecule is an aliphatic alcohol.,CHEMBL3183150,,
+[N][C][N][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring1][#C],Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,XAUDJQYHKZQPEU-KVQBGUIXSA-N,451668.0,This molecule is a fine white crystalline powder. Used as a drug.,CHEMBL1201129,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C],COC(=O)c1ccc(NC(C)=O)cc1OC,,,,,,,,0.0,,0.0,,,OERVVBDWGVOBIS-UHFFFAOYSA-N,,,CHEMBL3560107,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][O][O][C],COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC,,,,,,,,0.0,,0.0,,,OUEXNQRVYGYGIK-UHFFFAOYSA-N,77721.0,"CID is 77721,compound_name is Methyl 4-acetamido-5-chloro-2-methoxybenzoate,cid_paras is 77721,Molecular_Weight is 257.67,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 257.0454856,Monoisotopic_Mass is 257.0454856,Topological_Polar_Surface_Area is 64.6,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 297.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3561753,,
+[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,,,,,,,,0.0,,0.0,,,UTKUVRNVYFTEHF-UHFFFAOYSA-N,,,CHEMBL3186805,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CCOC(=O)c1ccc(O)c(O)c1,,,,,,,,0.0,,0.0,,,KBPUBCVJHFXPOC-UHFFFAOYSA-N,77547.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It is functionally related to a 3,4-dihydroxybenzoic acid.",CHEMBL486216,,168155.0
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][C][C][Ring1][=N],OC1(c2ccc(Cl)cc2)CCNCC1,,,,,,,,0.0,,0.0,,,LZAYOZUFUAMFLD-UHFFFAOYSA-N,38282.0,This molecule is a member of piperidines.,CHEMBL3298755,,422671.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],Clc1ccccc1N1CCNCC1,,,,,,,,1.0,,0.0,,,PWZDJIUQHUGFRJ-UHFFFAOYSA-N,,,CHEMBL9841,,2224.0
+[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][C][C][Ring1][=Branch1],O=C(c1ccco1)N1CCNCC1,,,,,,,,0.0,,0.0,,,SADPINFEWFPMEA-UHFFFAOYSA-N,,,CHEMBL3560648,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2],CC(=O)c1ccc(O)c(C(N)=O)c1,,,,,,,,0.0,,0.0,,,LWAQTCWTCCNHJR-UHFFFAOYSA-N,,,CHEMBL3186004,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][#Branch2],CCCC(=O)Nc1ccc(O)c(C(C)=O)c1,,,,,,,,0.0,,0.0,,,FGWZEOPEZISTTR-UHFFFAOYSA-N,,,CHEMBL3184751,,
+[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][N],OC1(c2ccccc2)CCNCC1,,,,,,,,0.0,,0.0,,,KQKFQBTWXOGINC-UHFFFAOYSA-N,,,CHEMBL3561572,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],CC(=O)CC(=O)Nc1ccc(C)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HGVIAKXYAZRSEG-UHFFFAOYSA-N,,,CHEMBL1877137,,
+[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][N],COc1cc(Cl)c(OC)cc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YGUFQYGSBVXPMC-UHFFFAOYSA-N,,,CHEMBL1901690,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCOC(=O)c1ccccc1C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SOUAXOGPALPTTC-UHFFFAOYSA-N,,,CHEMBL1882976,,
+[C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C],C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CXQXSVUQTKDNFP-UHFFFAOYSA-N,24705.0,This molecule is an organosiloxane that is trisiloxane in which all the hydrogens have been replaced by methyl groups.,CHEMBL2142985,,
+[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,0.0,,,,,,,,0.0,,,1.0,NRPKURNSADTHLJ-UHFFFAOYSA-N,61253.0,"This molecule is a gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has a role as a food antioxidant, a plant metabolite and a hypoglycemic agent.",CHEMBL277346,,5787.0
+[C][C][Sn][Branch1][C][Br][Branch1][Ring1][C][C][C][C],CC[Sn](Br)(CC)CC,0.0,1.0,0.0,,,1.0,1.0,,1.0,1.0,1.0,1.0,KQPIFPBKXYBDGV-UHFFFAOYSA-M,17701.0,"This molecule is a clear colorless liquid. (NTP, 1992)",,CC[Sn](Br)(CC)CC,
+[C][=C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CC(=O)OCCOc1ccccc1,0.0,,0.0,0.0,,0.0,0.0,,0.0,1.0,,1.0,RZVINYQDSSQUKO-UHFFFAOYSA-N,,,CHEMBL1596010,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2],Cc1cc(C)c(N)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LKAQFOKMMXWRRQ-UHFFFAOYSA-N,,,CHEMBL3184664,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],CCC(C)(C)C1CCC(O)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDQZABQVXYELSI-UHFFFAOYSA-N,,,CHEMBL3183330,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDEWPOVQBGFNGE-UHFFFAOYSA-N,16846.0,"This molecule is a benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has a role as a flavouring agent, a plant metabolite and an antimicrobial food preservative.",CHEMBL1355077,,
+[C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][O],CCC(CO)(CO)COCC(CC)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WMYINDVYGQKYMI-UHFFFAOYSA-N,,,CHEMBL3188200,,
+[N][=C][N][C][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],N=C1NC(=N)c2ccccc21,0.0,1.0,,,0.0,0.0,,1.0,1.0,0.0,,1.0,RZVCEPSDYHAHLX-UHFFFAOYSA-N,,,CHEMBL3185395,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCCCOC(=O)C(=C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOJWAAUYNWGQAU-UHFFFAOYSA-N,,,CHEMBL3184875,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C],CCCCCCCCCCCC(=O)N(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWNSVVHTTQBGQB-UHFFFAOYSA-N,18783.0,This molecule is a fatty amide.,CHEMBL3184933,,
+[N][#C][C][C][O][C][C][O][C][C][C][#N],N#CCCOCCOCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VTHRQKSLPFJQHN-UHFFFAOYSA-N,,,CHEMBL3182354,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C],C=CC(=O)OCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FWLDHHJLVGRRHD-UHFFFAOYSA-N,16541.0,"This molecule is a liquid. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",CHEMBL3187720,,
+[C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][Ring1][=N],Cc1ccc(N(CCO)CCO)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JUVSRZCUMWZBFK-UHFFFAOYSA-N,,,CHEMBL3189033,,
+[C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][O],CN(C)CCN(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LSYBWANTZYUTGJ-UHFFFAOYSA-N,,,CHEMBL3183684,,
+[C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][Ring1][O][C][C][C][O][Ring1][Ring1],C(COCC1CO1)OCC1CO1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,,AOBIOSPNXBMOAT-UHFFFAOYSA-N,,,CHEMBL3182506,,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CCC(=O)Nc1cccc(N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VGDKCRMZIWPMPW-UHFFFAOYSA-N,,,,CCC(=O)Nc1cccc(N)c1,
+[S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],S=C(Nc1ccccc1)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,FCSHMCFRCYZTRQ-UHFFFAOYSA-N,700999.0,"This molecule is a white to off-white powder. (NTP, 1992)",CHEMBL275260,,
+[O][=C][Branch2][Ring2][Ring2][N][C@H1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,WKJDXKWFGJWGAS-XMMPIXPASA-N,132916.0,This molecule is a N-acyl-amino acid.,CHEMBL300072,,24246.0
+[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][#Branch2][=Branch1][C][=C][C][Branch2][=Branch1][P][C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][=C][Ring2][Ring2][#Branch2][=C][C][=C][Ring2][Branch1][=Branch1][O][C@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][=C][Ring2][#Branch1][Ring2],CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UCMXDJFDVQUZHE-MPGCQMRFSA-N,,,CHEMBL3187401,,
+[C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2],CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NARQSHREEUXZBT-UHFFFAOYSA-M,91825644.0,This molecule is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.,,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2,
+[O][=C][Branch2][Ring2][Ring2][N][C@@H1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0.0,0.0,1.0,0.0,,0.0,0.0,,1.0,0.0,1.0,,WKJDXKWFGJWGAS-DEOSSOPVSA-N,10455790.0,"cid is 10455790,compound_name is N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,cid_paras is 10455790,Molecular_Weight is 438.5,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 438.14920402,Monoisotopic_Mass is 438.14920402,Topological_Polar_Surface_Area is 77.6,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 818,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL333994,,
+[C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBPZSCQLDXUGNO-UHFFFAOYSA-N,1999.0,This molecule is an organic molecular entity.,CHEMBL93018,,
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDPYMEBVIDZKMD-UHFFFAOYSA-N,185457.0,This molecule is an oligopeptide.,CHEMBL3183117,,
+[N][C][C][=C][N][Branch1][N][C][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C],Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,RXRGZNYSEHTMHC-MLWJPKLSSA-N,151173.0,"This molecule is a dioxolane derivative and a novel L-configuration deoxycytidine analogue with potent antineoplastic activity. When incorporated into growing chain during DNA replication, troxacitabine stops DNA polymerization due to its unnatural L-configuration, in contrast to the normal nucleotides with D-configuration. As a result, this agent terminates DNA synthesis upon incorporated into DNA molecules, and consequently interrupts tumor cell proliferation.",CHEMBL300623,Nc1ccn(C2COC(CO)O2)c(=O)n1,
+[C][C][N][C][C][N][Branch2][Ring1][S][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2],CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XVGOZDAJGBALKS-UHFFFAOYSA-N,125564.0,This molecule is an organic molecular entity.,CHEMBL178803,,
+[C][C][O][C][=Branch1][C][=O][O][C][C][/C][Branch1][=Branch2][S][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][\C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBROOZNJUDHTGE-QINSGFPZSA-N,3033983.0,This molecule is an aminopyrimidine.,CHEMBL2105985,,
+[C][C][C@][Branch1][C][O][C][C@@H1][C][N][Branch2][#Branch1][#C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1][C][Ring2][Branch1][=Branch2],CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,0.0,,0.0,,,,,1.0,1.0,1.0,1.0,1.0,JXLYSJRDGCGARV-CFWMRBGOSA-N,13342.0,"Antitumor alkaloid isolated from Vinca rosea. (Merck, 11th ed.)",CHEMBL159,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,0.0,0.0,1.0,,0.0,0.0,,,0.0,,,0.0,XZSMZRXAEFNJCU-UHFFFAOYSA-N,18104.0,"This molecule is an antipsychotic drug, used in hospitalized patients in the management of chronic schizophrenic psychoses.",CHEMBL1201328,,
+[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSXKPIUOCJLQIE-UHFFFAOYSA-N,2381.0,"This molecule is an oral anticholinergic agent used predominantly in the symptomatic therapy of Parkinson disease and movement disorders. This molecule has not been associated with serum enzyme elevations during treatment and must be a very rare cause of clinically apparent acute liver injury, if it occurs at all.",CHEMBL1101,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],CCOP(=O)(OCC)OCC,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DQWPFSLDHJDLRL-UHFFFAOYSA-N,6535.0,"This molecule appears as a colorless, corrosive liquid. Combustible. Slowly dissolves in water and sinks in water. Severely irritates skin, eyes and mucous membranes.",CHEMBL1236251,,
+[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1ccc(F)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KRZCOLNOCZKSDF-UHFFFAOYSA-N,9731.0,"This molecule is a light-colored oily liquid. Mixture of three isomers. Insoluble in water and denser than water. Contact may cause irritation to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals., This molecule is a primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. It is a primary arylamine and a fluoroaniline.",CHEMBL32014,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,0.0,,0.0,,,0.0,0.0,0.0,,1.0,1.0,1.0,ANUSOIHIIPAHJV-UHFFFAOYSA-N,7329.0,This molecule appears as white to cream-colored solid or pale yellow powder. White crystalline solid melting from 175.8-186.8 °C. Odorless and insoluble in water.,CHEMBL473535,,172053.0
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][=Branch2][=O],CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CTSLUCNDVMMDHG-UHFFFAOYSA-N,9411.0,"This molecule appears as colorless to white odorless crystalline solid. Used as an herbicide. Commercially available as a wettable powder or in liquid formulations. (NIOSH, 2022), This molecule is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound., This molecule is an organic compound with the chemical formula C9H13BrN2O2, commercially available as an herbicide. This molecule was first registered as a pesticide in the U.S. in 1961. It is used for brush control and non-cropland areas. It works by interfering with photosynthesis by entering the plant through the root zone and moving throughout the plant. This molecule is one of a group of compounds called substituted uracils. These materials are broad spectrum herbicides used for nonselective weed and brush control on non-croplands, as well as for selective weed control on a limited number of crops, such as citrus fruit and pineapple. This molecule is also found to be excellent at controlling perennial grasses.",CHEMBL1877125,,
+[C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][N][O][C][C],CCOc1cc(OCC)c(C(C)=O)cc1OCC,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,PXBWCOGDYXMWMC-UHFFFAOYSA-N,113124.0,"CID is 113124,compound_name is 1-(2,4,5-Triethoxyphenyl)ethanone,cid_paras is 113124,Molecular_Weight is 252.31,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 252.13615911,Monoisotopic_Mass is 252.13615911,Topological_Polar_Surface_Area is 44.8,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 254.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1491397,,
+[C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O],CC(=O)OCCOCCOCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVOUKWFJRHALDD-UHFFFAOYSA-N,8098.0,"This molecule is an odorless clear colorless liquid. (NTP, 1992)",CHEMBL3186191,,
+[O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJUBFBTUBACDHW-UHFFFAOYSA-N,69619.0,This molecule is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It is functionally related to a decan-1-ol.,CHEMBL3183784,,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C],Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YAPQBXQYLJRXSA-UHFFFAOYSA-N,5429.0,"This molecule is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)",CHEMBL1114,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N],CCN(CC)c1ccc2c(C)cc(=O)oc2c1,1.0,,1.0,,0.0,,,,0.0,,,1.0,AFYCEAFSNDLKSX-UHFFFAOYSA-N,7050.0,"This molecule is a light tan grains. Gives bright blue-white fluorescence in very dilute solutions. (NTP, 1992)",CHEMBL315348,,46756.0
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCN(CC)c1cccc(O)c1,0.0,0.0,1.0,0.0,1.0,,0.0,,0.0,0.0,,0.0,WAVOOWVINKGEHS-UHFFFAOYSA-N,7062.0,"This molecule is a black solid. (NTP, 1992)",CHEMBL1420719,,
+[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc2ccccc2c1/N=N/c1ccccc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,MRQIXHXHHPWVIL-ISLYRVAYSA-N,13297.0,"This molecule appears as dark reddish-yellow leaflets or orange powder. Slight odor. (NTP, 1992)",CHEMBL1397023,,
+[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=S)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FULZLIGZKMKICU-UHFFFAOYSA-N,676454.0,"Needle-like crystals. Used in the manufacture of rodenticides and in medical genetics. (EPA, 1998)",CHEMBL263376,,
+[N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Nc1c2ccccc2nc2ccccc12,0.0,,1.0,1.0,1.0,,,,0.0,,1.0,1.0,XJGFWWJLMVZSIG-UHFFFAOYSA-N,7019.0,This molecule appears as yellow needles. Free soluble in alcohol.,CHEMBL43184,,
+[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NPRHVSBSZMAEIN-UHFFFAOYSA-N,20299.0,"This molecule is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.",CHEMBL1201354,,
+[C][N][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Cl],CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,BOFHKBLZOYVHSI-UHFFFAOYSA-N,9300.0,This molecule is a white crystalline solid Mp: 61.5 °C. The commercial product is a yellow oil. A phosphoramidate insecticide.,CHEMBL1880767,,
+[C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)NNc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,UICBCXONCUFSOI-UHFFFAOYSA-N,8247.0,"This molecule appears as colorless prisms or white solid. (NTP, 1992)",CHEMBL30131,,12950.0
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=O],CC(=O)C1C(=O)C=C(C)OC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PGRHXDWITVMQBC-UHFFFAOYSA-N,122903.0,"This molecule is a pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone.",CHEMBL284127,,10361.0
+[N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],Nc1ccc(Nc2ccccc2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,ATGUVEKSASEFFO-UHFFFAOYSA-N,7564.0,"This molecule appears as odorless purple-black solid or flake or dark purple chips. (NTP, 1992)",CHEMBL572203,,205201.0
+[C][/C][=C][Branch1][P][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,1.0,1.0,1.0,NFDFQCUYFHCNBW-SCGPFSFSSA-N,667476.0,"This molecule is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.",CHEMBL1018,,
+[N][N][C][C][O],NNCCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBHCABUWWQUMAJ-UHFFFAOYSA-N,8017.0,This molecule is a member of hydrazines. It has a role as a herbicide. It is functionally related to an ethanol.,CHEMBL3183346,,
+[C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][Branch1][C][N][=N][Ring1][P],Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZRWCGZRTZMZEH-UHFFFAOYSA-N,1130.0,"This molecule is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+).",CHEMBL1547,,
+[C][C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=C][Ring1][=N],CCOc1ccc(NC(=O)CC(C)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LIAWQASKBFCRNR-UHFFFAOYSA-N,14130.0,This molecule is an organic molecular entity.,CHEMBL1697856,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C],CCOP(=S)(OCC)SCSCC,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BULVZWIRKLYCBC-UHFFFAOYSA-N,4790.0,"This molecule is a clear liquid with an objectionable odor. Used as an insecticide and acaricide; it is applied to plants and soil. (EPA, 1998)",CHEMBL510014,,
+[C][=C][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C],C=CC(=O)OCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DPBJAVGHACCNRL-UHFFFAOYSA-N,17111.0,This molecule appears as a colorless to light yellow liquid with an acrid odor. Insoluble in water and floats on water. Irritates the eyes and produces tears.,CHEMBL2135857,,
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],Nc1ccc2cc3ccccc3cc2c1,0.0,,1.0,,1.0,,,,1.0,,1.0,1.0,YCSBALJAGZKWFF-UHFFFAOYSA-N,11937.0,"This molecule appears as yellow to brownish-yellow powder or solid. (NTP, 1992)",CHEMBL83154,,46765.0
+[C][N][Branch1][C][C][C][C][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CNBGNNVCVSKAQZ-UHFFFAOYSA-N,12555.0,"This molecule is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).",CHEMBL12610,,
+[C][C][N][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KTHVBAZBLKXIHZ-UHFFFAOYSA-N,4839.0,This molecule is a diarylmethane.,CHEMBL1623992,,
+[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O],CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,0.0,,0.0,0.0,,0.0,,,0.0,,0.0,,HFHZKZSRXITVMK-UHFFFAOYSA-N,4641.0,"This molecule is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It is functionally related to a phenylbutazone.",CHEMBL1228,,
+[C][C][O][C][C][Branch1][C][C][O],CCOCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JOLQKTGDSGKSKJ-UHFFFAOYSA-N,15287.0,"CID is 15287,compound_name is 1-Ethoxy-2-propanol,cid_paras is 15287,Molecular_Weight is 104.15,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 104.083729621,Monoisotopic_Mass is 104.083729621,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 37.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clear,hygroscopicliquidwithasweet,mild,ether-likeodor;[CHEMINFO],Boiling_Point is 133°C,Melting_Point is -100°C,Flash_Point is 35°C,Solubility is Solubilityinwater,g/100mlat25°C:36.6"",""Markup"":[{""Start"":14,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962,Density is Relativedensity(water=1):0.896"",""Markup"":[{""Start"":18,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL3188294,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][N][Branch1][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][S],CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,,,,,,,,0.0,,0.0,,,DTOUUUZOYKYHEP-UHFFFAOYSA-N,3607.0,This molecule is an organonitrogen heterocyclic compound and an organic heteromonocyclic compound.,CHEMBL144673,,
+[C][N][Branch1][C][C][C][C][C][N],CN(C)CCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUNMPGNGSSIWFP-UHFFFAOYSA-N,7993.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1232234,,
+[O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C1CCCc2ccccc21,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XHLHPRDBBAGVEG-UHFFFAOYSA-N,,,CHEMBL193373,,116804.0
+[O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],OC1CCCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JAAJQSRLGAYGKZ-UHFFFAOYSA-N,,,CHEMBL357784,,
+[C][=C][C][=C][Branch1][N][N][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],c1ccc(N=NNc2ccccc2)cc1,0.0,0.0,1.0,,1.0,0.0,,1.0,0.0,0.0,,0.0,ALIFPGGMJDWMJH-UHFFFAOYSA-N,8689.0,"This molecule is an orange solid. (NTP, 1992)",CHEMBL573540,,200388.0
+[O][=C][Branch1][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,0.0,,1.0,,0.0,0.0,,1.0,1.0,0.0,,,GLWWLNJJJCTFMZ-UHFFFAOYSA-N,11097730.0,"This molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has a role as a plant growth regulator and a fungicide. It is a dichlorobenzene, a member of cyclopropanes, an anilide and a monocarboxylic acid.",CHEMBL1904079,,
+[C][O][C][Branch1][C][C][O][C],COC(C)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SPEUIVXLLWOEMJ-UHFFFAOYSA-N,10795.0,This molecule appears as a liquid with a sharp odor. Less dense than water. Mildly toxic by ingestion and inhalation. Severely irritates the skin and eyes. Used to make other chemicals.,CHEMBL3183607,,
+[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QFMDFTQOJHFVNR-UHFFFAOYSA-N,6295.0,"Crystals when pure. Technical grade a light yellow waxy solid. (NTP, 1992)",CHEMBL551883,,198291.0
+[C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WAPNOHKVXSQRPX-UHFFFAOYSA-N,7409.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion, inhalation and skin absorption. Used to make other chemicals., This molecule is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite., This molecule is a natural product found in Cichorium endivia, Castanopsis cuspidata, and other organisms with data available.",CHEMBL508917,,
+[Cl][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C],Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,RIBGNAJQTOXRDK-UHFFFAOYSA-N,38037.0,"This molecule is a commercial mixture of PCBs with an average chlorine content of 41.5%. It is composed of mainly trichlorobiphenyls (54.67%), and also includes mono-, bi-, tetra-, and pentachlorinated homologs. Polychlorinated biphenyls (PCBs) are a group of 209 synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. PCBs were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate in the environment and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL3183220,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][=N],Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,UXADOQPNKNTIHB-UHFFFAOYSA-N,73670.0,"This molecule is a tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has a role as a mite growth regulator and a tetrazine acaricide. It is an organochlorine acaricide, a member of monochlorobenzenes and a tetrazine. It derives from a hydride of a 1,2,4,5-tetrazine.",CHEMBL17888,,
+[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],CCOc1ccc(NC(N)=O)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GGLIEWRLXDLBBF-UHFFFAOYSA-N,9013.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL1330343,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CCOc1ccccc1C(N)=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,SBNKFTQSBPKMBZ-UHFFFAOYSA-N,3282.0,"This molecule appears as white or almost-white crystalline powder. Almost odorless. Tasteless. (NTP, 1992)",CHEMBL1483877,,
+[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2],CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,0.0,0.0,1.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,DECIPOUIJURFOJ-UHFFFAOYSA-N,3293.0,"This molecule is a clear light yellow to dark brown viscous liquid. Discolors and stains badly. Mercaptan-like odor. (NTP, 1992)",CHEMBL172064,,
+[C][=C][C][=Branch1][C][=O][O][C][C],C=CC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JIGUQPWFLRLWPJ-UHFFFAOYSA-N,8821.0,"This molecule appears as a clear colorless liquid with an acrid odor. Flash point 60 °F. May polymerize exothermically if heated or contaminated. If the polymerization takes place inside a container, the container may rupture violently. Auto ignition temperature 721 °F (383 °C) (NTP). Less dense than water. Vapors heavier than air. Used to make paints and plastics.",CHEMBL52084,,
+[C][N][C][C][C][C][Ring1][Branch1][=O],CN1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SECXISVLQFMRJM-UHFFFAOYSA-N,13387.0,"This molecule appears as a clear colorless liquid with a ""fishlike"" odor. Denser than water. Flash point 199 °F. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion., This molecule is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones., This molecule is under investigation for the treatment of Multiple Myeloma., This molecule is a natural product found in Microtropis japonica, Melicope hayesii, and other organisms with data available., This molecule is a chemical compound with 5-membered lactam structure. It is a colorless to slightly yellow liquid miscible with water. It is used in petrochemical processing, and as a solvent for surface treatment of textiles, resins and metal coated plastics or as a paint stripper. In the pharmaceutical industry, N-methyl-2-pyrrolidone is used in the formulation for drugs by both oral and transdermal delivery routes. NMP has been identified as a reproductive toxicant, first by California in 2001[3] and then by the European Commission in 2003. In the face of increasing regulation, some manufacturers are considering alternative solvents for some applications, especially where worker exposure is difficult to control, such as in paint stripping, graffiti removal, and agriculture. (Wikipedia)",CHEMBL12543,,
+[C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],CNc1ncnc2[nH]cnc12,0.0,0.0,,,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,CKOMXBHMKXXTNW-UHFFFAOYSA-N,67955.0,This molecule is a methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has a role as a human metabolite. It is a 6-alkylaminopurine and a methyladenine.,CHEMBL1738843,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C],CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OSUHJPCHFDQAIT-UHFFFAOYSA-N,53518.0,This molecule appears as white crystals. Insoluble in water. Used as an herbicide.,CHEMBL444825,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RLBIQVVOMOPOHC-UHFFFAOYSA-N,4130.0,"This molecule is an insecticide that does not occur naturally in the environment. Pure methyl parathion exists as white crystals. Impure methyl parathion is a brownish liquid that smells like rotten eggs.This molecule is used to kill insects on farm crops, especially cotton. The EPA now restricts how methyl parathion can be used and applied; only trained people are allowed to spray it. This molecule can no longer be used on food crops commonly consumed by children.",CHEMBL346516,,94874.0
+[C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C],COc1cc(N)ccc1C,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,ONADZNBSLRAJFW-UHFFFAOYSA-N,27882.0,"This molecule is a brown chunky solid. (NTP, 1992)",CHEMBL3188424,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWOLFJPFCHCOCG-UHFFFAOYSA-N,7410.0,"This molecule appears as a colorless liquid with a sweet pungent taste and odor resembling the odor of oranges. Freezes under cool conditions. Slightly soluble in water and denser than water. Hence sinks in water. Vapor heavier than air. A mild irritant to skin and eyes. Vapors can be narcotic in high concentrations. Used as a flavoring, solvent, and polymerization catalyst., This molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic., This molecule is used for fragrance in soaps and perfumes, as a flavoring agent in foods, and as a solvent for plastics and resins. Acute (short-term) exposure to acetophenone vapor may produce skin irritation and transient corneal injury in humans. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of acetophenone in humans. EPA has classified acetophenone as a Group D, not classifiable as to human carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Hypericum hyssopifolium, and other organisms with data available.",CHEMBL274467,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.0,0.0,0.0,,,0.0,0.0,,0.0,1.0,1.0,1.0,MDNWOSOZYLHTCG-UHFFFAOYSA-N,3037.0,This molecule appears as white slightly cream or light pink-colored powder. Melting point 177 °C. Slight phenolic odor and a saline phenolic taste. Moderately toxic. Used as a fungicide and bactericide.,CHEMBL33845,,
+[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,LXQOQPGNCGEELI-UHFFFAOYSA-N,7321.0,"This molecule appears as yellow powder or crystals with a musty odor. Sinks in water. (USCG, 1999)",CHEMBL354318,,98407.0
+[C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][C],CC(C)N(CCO)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZYWUVGFIXPNBDL-UHFFFAOYSA-N,7313.0,This molecule appears as a colorless liquid. Slightly soluble in water and less dense than water. Severely irritates skin and eyes. Used to make other chemicals.,CHEMBL122184,,
+[C][C][C][Branch1][C][C][=N][O],CCC(C)=NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHIVNJATOVLWBW-UHFFFAOYSA-N,7292.0,"This molecule is a clear colorless liquid with a musty odor. (NTP, 1992)",CHEMBL3181847,,
+[C][C][C][=Branch1][C][=O][C][C],CCC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDPIMTJIUBPUKL-UHFFFAOYSA-N,7288.0,"This molecule appears as a clear colorless liquid with an acetone-like odor. Flash point 55 °F. Less dense than water. Vapors heavier than air., This molecule is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite., This molecule is a natural product found in Cichorium endivia, Zingiber mioga, and other organisms with data available.",CHEMBL45315,,22413.0
+[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][Branch1][#C][O][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][Ring1][S][O][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C],CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OZLPUNFFCJDMJD-UHFFFAOYSA-N,3450.0,This molecule is an aromatic ether.,CHEMBL360055,,108932.0
+[O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O],OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,WQZGKKKJIJFFOK-SVZMEOIVSA-N,6036.0,This molecule is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose.,CHEMBL195923,,117494.0
+[C][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2],CCCCc1ccc(C(=O)O)nc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,DGMPVYSXXIOGJY-UHFFFAOYSA-N,3442.0,This molecule is a member of pyridines and an aromatic carboxylic acid.,CHEMBL24510,,11317.0
+[C][/C][=Branch1][P][=C][Branch1][Ring2][/C][C][O][S][S][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JTLXCMOFVBXEKD-FOWTUZBSSA-N,3002119.0,This molecule is a member of pyrimidines.,CHEMBL1740659,,
+[C][C][C][C][Branch1][C][C][C][C],CCCC(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLJXXKKOSFGPHI-UHFFFAOYSA-N,11507.0,"This molecule is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",CHEMBL31377,,
+[C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][N][=O],CCOP(=O)([O-])C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,UCHDFLNGIZUADY-UHFFFAOYSA-M,16760139.0,"cid is 16760139,compound_name is Carbamoyl(ethoxy)phosphinate,cid_paras is 16760139,Molecular_Weight is 152.07,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 152.01126970,Monoisotopic_Mass is 152.01126970,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is -1,Complexity is 148,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOP(=O)([O-])C(N)=O,
+[O][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C(Cl)c1cc(Cl)cc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GGHLXLVPNZMBQR-UHFFFAOYSA-N,,,CHEMBL3184849,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],COC(=O)c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XRDRKVPNHIWTBX-UHFFFAOYSA-N,,,CHEMBL3183666,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C],C=C(C)C(=O)OCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKNCOURZONDCGV-UHFFFAOYSA-N,17869.0,"This molecule appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air and corrosive to eyes and mucous membranes. May polymerize exothermically if heated or contaminated. If polymerization takes place inside a closed container, the container may rupture violently. Produces toxic oxides of nitrogen during combustion. Toxic by skin absorption, ingestion and inhalation. Used to make plastics and in textiles.",CHEMBL1883484,,
+[C][C][=C][C][=Branch1][C][=O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][Ring1][#Branch2],Cc1cc(=O)nc(C(C)C)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJPIUNPJBFBUKK-UHFFFAOYSA-N,135444498.0,This molecule is a pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a tautomer of a 2-isopropyl-6-methylpyrimidin-4-ol.,CHEMBL3183282,,
+[C][C][Branch1][C][C][C][C][Branch1][C][N][C][C][Branch1][C][C][Branch1][Ring1][C][N][C][Ring1][O],CC1(C)CC(N)CC(C)(CN)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RNLHGQLZWXBQNY-UHFFFAOYSA-N,17857.0,This molecule appears as a clear to light-yellow liquid. Highly soluble though slightly denser than water. May be toxic by inhalation and skin absorption. Corrosive to skin. Used to make other chemicals.,CHEMBL1876029,,
+[C][C][C][O][C][C][O],CCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YEYKMVJDLWJFOA-UHFFFAOYSA-N,17756.0,"Liquid; colorless; mild, rancid odor; floats and mixes with water. (USCG, 1999)",CHEMBL3189002,,
+[C][O][C][=Branch1][C][=O][C][C][S],COC(=O)CCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDTLDBDUBGAEDT-UHFFFAOYSA-N,,,CHEMBL3188420,,
+[C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P],CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,VAIZTNZGPYBOGF-CYBMUJFWSA-N,3033674.0,"This molecule is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has a role as an agrochemical, a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is functionally related to a fluazifop-P. It is an enantiomer of a (S)-fluazifop-butyl.",CHEMBL1864569,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1],CC(C)NCC(O)COc1ccccc1-n1cccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,XVTVPGKWYHWYAD-UHFFFAOYSA-N,127404.0,This molecule is a member of pyrroles.,CHEMBL27077,,12474.0
+[O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][S][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O],OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,,1.0,NKGPJODWTZCHGF-KQYNXXCUSA-N,676166.0,"This molecule is a sulfhydryl analog of inosine and an antimetabolite with potential antineoplastic and immunosuppressive properties. This molecule interferes with de novo purine synthesis and perturbs the pool of nucleotides necessary for DNA replication. As a result, this agent inhibits DNA synthesis, blocks cellular proliferation and induces apoptosis.",CHEMBL448290,,
+[C][C][Branch1][C][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N][Ring1][O],CC1(C)CO[C@@H](CC(=O)O)CN1,,,,,,,,0.0,,0.0,,,SEYCKMQSPUVYEF-LURJTMIESA-N,,,CHEMBL1895916,,
+[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring1][=C][N],NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RTRQQBHATOEIAF-UUOKFMHZSA-N,17513.0,"This molecule is a 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has a role as a platelet aggregation inhibitor and an antineoplastic agent. It is an aminoimidazole, a nucleoside analogue and a 1-ribosylimidazolecarboxamide.",CHEMBL1551724,,
+[N][=C][Branch1][C][N][N][N].[N][=C][Branch1][C][N][N][N],N=C(N)NN.N=C(N)NN,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YVDMDAVAAHHPDH-UHFFFAOYSA-N,141759193.0,"cid is 141759193,compound_name is CID 141759193,cid_paras is 141759193,Molecular_Weight is 148.17,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 148.11849242,Monoisotopic_Mass is 148.11849242,Topological_Polar_Surface_Area is 181,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 41.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,N=C(N)NN.N=C(N)NN,
+[C][C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,LORDFXWUHHSAQU-UHFFFAOYSA-N,5573.0,This molecule is a trihydroxybenzoic acid.,CHEMBL190044,,
+[C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1],CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FKNXQNWAXFXVNW-BLLLJJGKSA-N,688561.0,A long-acting beta-2-adrenergic receptor agonist. It is a potent bronchodilator that may be administered orally or by aerosol inhalation.,CHEMBL160519,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,94167.0
+[C][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1],CCCCCCC1(C)CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ALWUKGXLBSQSMA-UHFFFAOYSA-N,285097.0,This molecule is a gamma-lactone.,CHEMBL3182347,,
+[O][C][C@H1][O][C][Branch1][Ring1][S][Au][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],OC[C@H]1OC(S[Au])[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,,XHVAWZZCDCWGBK-BMZZJELJSA-M,6102371.0,"cid is 6102371,compound_name is Solganal,cid_paras is 6102371,Molecular_Weight is 392.18,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 391.999290,Monoisotopic_Mass is 391.999290,Topological_Polar_Surface_Area is 91.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 155,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes,Color/Form is Yellowcrystals,Odor is Slightmercaptan-likeodor,Solubility is Slightlysolubleinpropyleneglycol;practicallyinsolubleinacetone,alcohol,chloroform,andether"",""Markup"":[{""Start"":20,""Length"":16,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/propylene%20glycol"",""Type"":""PubChemInternalLink"",""Extra"":""CID-1030""",,OCC1OC(S[Au])C(O)C(O)C1O,
+[C][C][C][C][C][C][C][#C][C][=Branch1][C][=O][O][C],CCCCCCC#CC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NTLJTUMJJWVCTL-UHFFFAOYSA-N,8137.0,This molecule is a ynoate ester.,CHEMBL3185173,,
+[C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C],CCCCCC/C=C/C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZWNPUELCBZVMDA-CMDGGOBGSA-N,5368076.0,This molecule is a fatty acid ester.,CHEMBL3184812,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C],CCCCCCCC(=O)OCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PBGWNXWNCSSXCO-UHFFFAOYSA-N,14228.0,This molecule is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It is functionally related to a hexan-1-ol.,CHEMBL3182596,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCC/C=C\CCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVGKNOAMLMIIKO-QXMHVHEDSA-N,5363269.0,This molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It is functionally related to an oleic acid.,CHEMBL2106289,,
+[C][/C][=C][/C][=C][/C][O],C/C=C/C=C/CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MEIRRNXMZYDVDW-MQQKCMAXSA-N,641256.0,"This molecule is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.",CHEMBL3187813,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S],CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UBRKDAVQCKZSPO-UHFFFAOYSA-N,107867.0,This molecule is a benzodiazepine.,CHEMBL17045,,6299.0
+[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C@@H1][Ring2][Ring1][Ring1][O],CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TVZCRIROJQEVOT-CABCVRRESA-N,93504.0,This molecule is a 1-benzopyran.,CHEMBL100,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCCC(=O)O,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TYFQFVWCELRYAO-UHFFFAOYSA-N,10457.0,"This molecule is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of a suberate(2-) and a suberate.",CHEMBL1162491,,
+[C][C][O][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][N],CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,MFYQEXGNAIUHIE-DOTOQJQBSA-N,,,CHEMBL3188192,,
+[C][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1],CCCN1C=CN(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JFYZBXKLRPWSGV-UHFFFAOYSA-N,,,CHEMBL3301807,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring1][Ring2][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,0.0,0.0,1.0,0.0,1.0,,0.0,1.0,0.0,0.0,0.0,0.0,RCTGMCJBQGBLKT-PAMTUDGESA-N,62330.0,"This molecule is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is functionally related to a 2-naphthol.",CHEMBL1707454,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BFDNZQUBFCYTIC-UHFFFAOYSA-N,,,CHEMBL3183299,,
+[C][C][N][=C][S][C][=Ring1][Branch1][C][C][Cl],Cc1ncsc1CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PCLITLDOTJTVDJ-UHFFFAOYSA-N,10783.0,This molecule is a member of thiazoles.,CHEMBL315795,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,,,,GKIRPKYJQBWNGO-UHFFFAOYSA-N,2800.0,"This molecule is an oral agent used to treat infertility in women desiring pregnancy. This molecule has been linked to a low rate of transient serum aminotransferase elevations during therapy and to rare instances of clinically apparent liver injury, which can be severe and even fatal.",CHEMBL2355051,,
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][N][C][C][N][Ring1][Branch1],Clc1cccc(Cl)c1N=C1NCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJSURZIOUXUGAL-UHFFFAOYSA-N,2803.0,"This molecule is a centrally active alpha-adrenergic agonist used predominantly as an antihypertensive agent, usually in combination with other agents. Despite wide scale use for many years, clonidine has not been linked definitively to either serum aminotransferase elevations or clinically apparent liver injury.",CHEMBL134,,
+[C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LBXHRAWDUMTPSE-UHFFFAOYSA-N,2804.0,This molecule is a sulfonamide.,,CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,
+[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O],Nc1ccc2ccccc2c1S(=O)(=O)O,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,GWIAAIUASRVOIA-UHFFFAOYSA-N,,,CHEMBL3182507,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=[N+]([O-])c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZGCEKJOLUNIFY-UHFFFAOYSA-N,7474.0,"This molecule is a light yellow crystalline solid. Density 1.520 g / cm3. Melting point 83 °C. Sweet odor. Very toxic by inhalation, ingestion, and skin absorption.",CHEMBL56970,,
+[C][C][C][C][O][C][Branch1][C][O][C][C],CCCCOC(O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IDQBJILTOGBZCR-UHFFFAOYSA-N,,,CHEMBL3184320,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MOTZDAYCYVMXPC-UHFFFAOYSA-M,4329331.0,This molecule is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.,,CCCCCCCCCCCCOS(=O)(=O)[O-],
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCC(CC)COS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHGOKSLTIUHUBF-UHFFFAOYSA-M,498033.0,"This molecule is a clear, colorless, slightly viscous liquid. (NTP, 1992)",,CCCCC(CC)COS(=O)(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MWKVXOJATACCCH-UHFFFAOYSA-N,6451155.0,"This molecule is an isoxazoline that is the ethyl ester of isoxadifen. It is used as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It is not approved for use within the European Union. It has a role as a herbicide safener and an agrochemical. It is an ethyl ester and an isoxazoline. It is functionally related to an isoxadifen.",CHEMBL3185294,,
+[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,0.0,,1.0,,,0.0,,,,,1.0,1.0,RJMUSRYZPJIFPJ-UHFFFAOYSA-N,4477.0,"This molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. It has a role as a piscicide, a molluscicide, an antiparasitic agent, an anticoronaviral agent, an anthelminthic drug, an apoptosis inducer and a STAT3 inhibitor. It is a member of monochlorobenzenes, a member of salicylanilides, a C-nitro compound, a secondary carboxamide and a member of benzamides. It is functionally related to a 5-chlorosalicylic acid.",CHEMBL1448,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1],CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,0.0,0.0,,,,0.0,,1.0,0.0,0.0,1.0,0.0,FBOUIAKEJMZPQG-AWNIVKPZSA-N,6436605.0,"This molecule is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.",CHEMBL135386,,
+[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N],Cc1cc([N+](=O)[O-])ccc1N,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTTIQGSLJBWVIV-UHFFFAOYSA-N,7441.0,"This molecule appears as yellow needles or mustard yellow powder. (NTP, 1992)",CHEMBL1319213,,240160.0
+[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Cc1c(N)cccc1[N+](=O)[O-],0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HFCFJYRLBAANKN-UHFFFAOYSA-N,11783.0,"This molecule appears as yellow rhombic needles (from water) or bright yellow powder. (NTP, 1992)",CHEMBL1882292,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,,,,,,,,0.0,,0.0,,,LKYQLAWMNBFNJT-UHFFFAOYSA-N,8944.0,"This molecule is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It is functionally related to a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).",CHEMBL1201347,,
+[C][C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,SNHRLVCMMWUAJD-OMPPIWKSSA-N,63047.0,This molecule is a 21-hydroxy steroid.,CHEMBL1378167,,255499.0
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][O],CC(C)(CO)[C@@H](O)C(=O)NCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SNPLKNRPJHDVJA-ZETCQYMHSA-N,131204.0,"This molecule is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.",CHEMBL1200979,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C],CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AKUJBENLRBOFTD-RPRRAYFGSA-N,236702.0,This molecule is a corticosteroid hormone.,CHEMBL1530428,,
+[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGHBUHJLMHQMHS-KRDNBFTESA-N,5367785.0,This molecule is a carboxylic ester.,CHEMBL3186926,,
+[N][C@@H1][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O],N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,HZCBWYNLGPIQRK-LBPRGKRZSA-N,644280.0,"This molecule is a 3,3',5'-triiodothyronine. It is a tautomer of a This molecule zwitterion.",CHEMBL1743304,,322950.0
+[C][O][/N][=C][Branch2][Ring2][=C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,DKOQGJHPHLTOJR-WHRDSVKCSA-N,5479539.0,"This molecule is a fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cyclopentapyridine and a cephalosporin.",CHEMBL65794,,
+[C][C][/C][=Branch2][Ring1][=Branch2][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O],CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,0.0,0.0,,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,NLORYLAYLIXTID-ISLYRVAYSA-N,3032325.0,"This molecule is an odorless off-white crystalline powder. (NTP, 1992)",CHEMBL1200598,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][Branch2][=C][C][C@H1][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@H1][Ring1][O][Ring1][S][C][Ring2][Ring1][Ring2],CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DMZCCFMMPHJWQY-BKWLFHPQSA-N,9954083.0,"This molecule is a 17-oxo steroid that is dehydroepiandrosterone in which the hydroxy group at position 3beta is replaced by a 2-(diethylamino)ethoxy group. It is a cholesterol biosynthesis inhibitor and induces cataracts in rats. It has a role as a sterol biosynthesis inhibitor, an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor and a nicotinic antagonist. It is a tertiary amino compound, a 17-oxo steroid and an ether. It is functionally related to a dehydroepiandrosterone. It is a conjugate base of a This molecule(1+).",CHEMBL365141,,113697.0
+[C][O][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Hg][O],COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.0,0.0,HQRSUIDICNOLPX-UHFFFAOYSA-M,12358988.0,"cid is 12358988,compound_name is Mersalyl acid [MI],cid_paras is 12358988,Molecular_Weight is 483.87,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 485.076231,Monoisotopic_Mass is 485.076231,Topological_Polar_Surface_Area is 85.9,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 326,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C=Cc1ccccc1)OCCCc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LYRAHIUDQRJGGZ-UHFFFAOYSA-N,5320530.0,This molecule is a cinnamate ester.,CHEMBL3186579,,
+[C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],CC1=C(C=O)C(C)(C)CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MOQGCGNUWBPGTQ-UHFFFAOYSA-N,9895.0,This molecule is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.,CHEMBL1952257,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C],CCCCCOC(=O)CCCC,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FGPPDYNPZTUNIU-UHFFFAOYSA-N,62433.0,This molecule is a natural product found in Nepeta nepetella and Valeriana officinalis with data available.,CHEMBL3187606,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ODLMAHJVESYWTB-UHFFFAOYSA-N,7668.0,"This molecule appears as a clear colorless liquid. Insoluble in water and less dense than water. Flash point 86 °F. Mildly toxic by ingestion and inhalation. Used to make other chemicals., This molecule is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group., This molecule is a natural product found in Vitis rotundifolia, Picea abies, and other organisms with data available.",CHEMBL286062,,11909.0
+[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O],CC(C)=CC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YYPNJNDODFVZLE-UHFFFAOYSA-N,10931.0,"This molecule is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a 2-butenoic acid.",CHEMBL115725,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][Cl],CCCCCCCCC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NTQYXUJLILNTFH-UHFFFAOYSA-N,,,CHEMBL3189014,,
+[C][N][C][C][C][C][Ring1][Branch1],CN1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AVFZOVWCLRSYKC-UHFFFAOYSA-N,8454.0,This molecule is a natural product found in Arisarum vulgare and Solanum lycopersicum with data available.,CHEMBL665,,8936.0
+[N][=C][Branch2][Ring1][=C][N][C][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,1.0,,0.0,,,0.0,0.0,1.0,0.0,0.0,,,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,9552079.0,This molecule is a bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge. It has a role as an antiinfective agent and an antibacterial agent. It is a member of biguanides and a member of monochlorobenzenes. It is functionally related to a biguanide.,CHEMBL790,,
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][Ring1][#Branch2][O],CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODFJOVXVLFUVNQ-UHFFFAOYSA-N,1985.0,This molecule is a member of acetamides and an anilide.,CHEMBL1330792,,
+[C][C][C][C][C][C][Branch1][C][C][N].[C][C][C][C][C][C][Branch1][C][C][N],CCCCCC(C)N.CCCCCC(C)N,,,,,,,,0.0,,0.0,,,RXPJPWDQVYAMNV-UHFFFAOYSA-N,,,,CCCCCC(C)N.CCCCCC(C)N,
+[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],OCc1ccccc1O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CQRYARSYNCAZFO-UHFFFAOYSA-N,5146.0,"This molecule is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It is functionally related to a phenol and a benzyl alcohol., This molecule is a natural product found in Populus laurifolia, Populus tremula, and other organisms with data available.",CHEMBL280802,,
+[C][C][=C][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],CC=CC=CCOC(=O)C(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,,CVYBRMSQMLJGOI-UHFFFAOYSA-N,27484616.0,"cid is 27484616,compound_name is [(2E,4Z)-hexa-2,4-dienyl] 2-methylpropanoate,cid_paras is 27484616,Molecular_Weight is 168.23,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 168.115029749,Monoisotopic_Mass is 168.115029749,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 178.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187600,,
+[C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][S].[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1,0.0,,1.0,1.0,,,,,,0.0,1.0,1.0,BCBIBQWDFMQRSJ-UHFFFAOYSA-O,,,,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1,
+[O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1],Oc1c(Br)cc(Br)c2cccnc12,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,0.0,1.0,ZDASUJMDVPTNTF-UHFFFAOYSA-N,2453.0,This molecule is a member of quinolines and an organohalogen compound.,CHEMBL223448,,
+[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CNCCCN1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,HCYAFALTSJYZDH-UHFFFAOYSA-N,2995.0,This molecule is an oral tricyclic antidepressant that widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL72,,
+[C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O],CCC(C)OC(=O)N1CCCCC1CCO,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QLHULAHOXSSASE-UHFFFAOYSA-N,125098.0,"This molecule is a cyclic amine and a member of the piperidine chemical family. Piperidines are structural components of [piperine], which is a plant extract from the genus Piper , or pepper. Icaridin has been commonly used as a topically-applied insect repellent in various countries but was officially licensed for use in the United States in 2001 and Canada in 2012. Icaridin was synthesized by Bayer in the 1980s based on molecular modeling. It is considered to be the first choice of repellent by the Public Health Agency of Canada’s Canadian Advisory Committee on Tropical Medicine and Travel for travelers six months to 12 years of age. Icaridin is reported to be less irritating than [Diethyltoluamide], another common insect repellant, and products containing up to 20% of icaridin are considered safe for long-term use in adults.",CHEMBL2104314,,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.0,0.0,1.0,,0.0,0.0,0.0,,,0.0,1.0,0.0,KTUFNOKKBVMGRW-UHFFFAOYSA-N,5291.0,"These molecules is specific tyrosine kinase receptor inhibitor that is used in the therapy of Philadelphia chromosome-positive chronic myelogenous leukemia and gastrointestinal stromal tumors, both of which are marked by an abnormal, constitutively expressed tyrosine kinase that causes unregulated cell growth. These molecules therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury which can be severe and sometimes fatal.",CHEMBL941,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCCCCC1CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OALYTRUKMRCXNH-UHFFFAOYSA-N,7710.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL191935,,
+[C][C][/C][=C][\C][C][O][C][Branch1][C][C][O][C][C],CC/C=C\CCOC(C)OCC,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,PAEBAEDUARAOSG-SREVYHEPSA-N,5463962.0,This molecule is an acetal.,CHEMBL3185276,,
+[C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S][N],CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCLANYCVBBTKTO-UHFFFAOYSA-N,4935.0,This molecule is a benzoate ester.,CHEMBL1196,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][O][C],COC(=O)C(Cl)C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LNBQBURECUEBKZ-UHFFFAOYSA-N,,,CHEMBL3185914,,
+[N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O],NCCC[C@H](N)C(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,AHLPHDHHMVZTML-BYPYZUCNSA-N,6262.0,"This molecule is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, an algal metabolite and a mouse metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine.",CHEMBL446143,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],0.0,,1.0,,,0.0,,,,1.0,,,VKQFCGNPDRICFG-UHFFFAOYSA-N,4499.0,"This molecule is a second generation calcium channel blocker and commonly used antihypertensive agent. This molecule therapy is associated with a low rate of serum enzyme elevations, but has not been specifically linked to instances of clinical apparent acute liver injury.",CHEMBL1726,,
+[C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0,1.0,,,0.0,,,,0.0,,,WIKYUJGCLQQFNW-UHFFFAOYSA-N,4917.0,"This molecule is a phenothiazine used primarily as an antiemetic agent. In rare instances, prochlorperazine can cause clinically apparent acute and chronic cholestatic liver injury.",CHEMBL728,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,0.0,KHYPYQZQJSBPIX-UHFFFAOYSA-N,,,CHEMBL95804,,
+[C][C][Branch1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(N)Cc1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NGBBVGZWCFBOGO-UHFFFAOYSA-N,1614.0,This molecule is a member of benzodioxoles.,CHEMBL6731,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(C)(C)c1ccc(O)c(O)c1,0.0,0.0,1.0,1.0,1.0,,0.0,1.0,0.0,1.0,1.0,0.0,XESZUVZBAMCAEJ-UHFFFAOYSA-N,7381.0,This molecule is a natural product found in Mangifera indica with data available.,CHEMBL220845,,137983.0
+[C][C][Branch1][C][C][Branch1][C][C][N],CC(C)(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBRBMKDOPFTVDT-UHFFFAOYSA-N,6385.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 70 °F. Less dense (at 6.2 lb / gal) than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL13782,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CCCCOC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,HUIYGGQINIVDNW-UHFFFAOYSA-N,24433.0,"This molecule is a dark brown liquid. Insoluble in water. (NTP, 1992)",CHEMBL1558498,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][N][Ring1][=N],O=C1CCCCCCCCCCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JHWNWJKBPDFINM-UHFFFAOYSA-N,13690.0,This molecule is an azamacrocycle and a keratan 6'-sulfate.,CHEMBL3181948,,
+[C][=C][C][=C][Branch2][Ring1][Ring2][B][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],c1ccc(B(c2ccccc2)c2ccccc2)cc1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,,,0.0,1.0,0.0,MXSVLWZRHLXFKH-UHFFFAOYSA-N,,,CHEMBL1876579,,
+[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O],Cc1cccc(C(=O)O)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHSXTWFYRGOBGO-UHFFFAOYSA-N,6738.0,This molecule is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a salicylic acid.,CHEMBL448399,,
+[N][C][C][O][C][C][O],NCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GIAFURWZWWWBQT-UHFFFAOYSA-N,13578.0,This molecule appears as a colorless liquid with a faint fishlike odor. Combustible but difficult to ignite. Corrosive to tissue. Combustion produces toxic oxides of nitrogen.,CHEMBL3183757,,
+[S-1][C][=C][C][=C][C][=C][Ring1][=Branch1],[S-]c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMVRSNDYEFQCLF-UHFFFAOYSA-M,,,,[S-]c1ccccc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CC(C)(C)c1ccc(C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OTXINXDGSUFPNU-UHFFFAOYSA-N,,,CHEMBL242962,,
+[C][C][N+1][Branch1][Ring1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C],CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZYEPZINLLPPBMI-UHFFFAOYSA-N,4905.0,This molecule is an antimuscarinic agent with antispasmodic and antiemetic properties. It may be useful for the treatment of irritable bowel syndrome.,CHEMBL1229214,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,LRJOMUJRLNCICJ-JZYPGELDSA-N,5834.0,This molecule is a corticosteroid hormone.,CHEMBL1152,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,,,,,,0.0,,0.0,,,HUMXXHTVHHLNRO-KAJVQRHHSA-N,93055.0,This molecule is a corticosteroid hormone.,CHEMBL1200909,,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][S],O=C1c2c(O)cccc2Cc2cccc(O)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUZWLKWWNNJHPT-UHFFFAOYSA-N,2202.0,"Lemon yellow leaflets or plates or an orange powder. Melting point 176-181 °C. No odor or taste. Insoluble in water. Moderately toxic by ingestion, inhalation and skin absorption. Used as a treatment for psoriasis.",CHEMBL46469,,
+[C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],COc1ccc(N)cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BHAAPTBBJKJZER-UHFFFAOYSA-N,7732.0,"This molecule appears as brown crystals or dark brown solid. Characteristic amine odor. (NTP, 1992), This molecule is a substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. It has a role as a reagent and a genotoxin. It is a member of methoxybenzenes, a substituted aniline and a primary amino compound., This molecule is a polyphenol compound found in foods of plant origin  (A15261). This molecule belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.",CHEMBL295652,,21229.0
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N],CC(C)c1cccc(C(C)C)c1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WKBALTUBRZPIPZ-UHFFFAOYSA-N,,,CHEMBL3183764,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][=Branch1][C][=O][O],O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,CYIDZMCFTVVTJO-UHFFFAOYSA-N,6961.0,"This molecule is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid.",CHEMBL1235346,,
+[N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][O],Nc1ccc(S(=O)(=O)O)c(N)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JVMSQRAXNZPDHF-UHFFFAOYSA-N,,,CHEMBL3184102,,
+[O][=C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1],O=C(O)C1CCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ONIBWKKTOPOVIA-UHFFFAOYSA-N,25246272.0,"This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,O=C(O)C1CCCN1,
+[C][=C][C][C][C][C][C][C][C][C][C][=O],C=CCCCCCCCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OFHHDSQXFXLTKC-UHFFFAOYSA-N,8187.0,This molecule is an undecenal.,CHEMBL3185269,,
+[C][C][O][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCO[Si](OCC)(OCC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JCVQKRGIASEUKR-UHFFFAOYSA-N,,,CHEMBL3182111,,
+[C][=C][C][O][C][=N][C][Branch1][Branch1][O][C][C][=C][=N][C][Branch1][Branch1][O][C][C][=C][=N][Ring1][=C],C=CCOc1nc(OCC=C)nc(OCC=C)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BJELTSYBAHKXRW-UHFFFAOYSA-N,7555.0,"This molecule is a member of 1,3,5-triazines and an aromatic ether.",CHEMBL2145133,,
+[N][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O],NCCOS(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WSYUEVRAMDSJKL-UHFFFAOYSA-N,,,CHEMBL341858,,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C],COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RUZYUOTYCVRMRZ-UHFFFAOYSA-N,3157.0,"This molecule is a nonselective alpha-1 adrenergic antagonist (alpha-blocker) used in the therapy of hypertension and benign prostatic hypertrophy. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL707,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C],Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UPSPUYADGBWSHF-UHFFFAOYSA-M,5508.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is a conjugate base of a tolmetin.",,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,
+[C][O][C@@][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C@@H1][Ring1][P][Ring2][Ring2][C],CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JWCSIUVGFCSJCK-CAVRMKNVSA-L,21680726.0,"cid is 21680726,compound_name is (6R,7R)-7-[[2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,cid_paras is 21680726,Molecular_Weight is 518.5,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 7,Exact_Mass is 518.08559735,Monoisotopic_Mass is 518.08559735,Topological_Polar_Surface_Area is 237,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is -2,Complexity is 947.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21,
+[C][=C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][Ring2][Ring1][Branch1].[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O],C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FYSVKUUNXYGFLA-CCHMMTNSSA-N,,,CHEMBL261772,,
+[N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O].[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BWHLPLXXIDYSNW-RFVHGSKJSA-N,6604122.0,"cid is 6604122,compound_name is Ketorolac tromethamine, (R)-,cid_paras is 6604122,Molecular_Weight is 376.4,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 376.16343649,Monoisotopic_Mass is 376.16343649,Topological_Polar_Surface_Area is 146,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 430,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL1400884,,
+[C][O][C@@][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][#N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][N],CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,SNBUBQHDYVFSQF-HIFRSBDPSA-M,475318.0,This molecule is a cephalosporin carboxylic acid anion. It is a conjugate base of a cefmetazole.,,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=C][Ring2][Ring1][C],CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKGYIDJEEQRWQH-UHFFFAOYSA-N,3447.0,This molecule is a benzoate ester.,CHEMBL87563,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CC(C)OC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHOKDONDRZNCBC-UHFFFAOYSA-N,,,CHEMBL3182247,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZSFJRIWRPJUOH-UHFFFAOYSA-N,61286.0,Sweet smelling liquid.,CHEMBL1489206,,
+[O][=S][=Branch1][C][=O][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,0.0,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,OZFAFGSSMRRTDW-UHFFFAOYSA-N,,,CHEMBL3184811,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,3120.0,"This molecule is a white crystalline solid. It is a wettable powder. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a herbicide.",CHEMBL278489,,5723.0
+[C][C][Branch1][=C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O],CC(Oc1cc(Cl)ccc1Cl)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,LDRYOEIGQCIMEK-UHFFFAOYSA-N,,,CHEMBL3183023,,
+[C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O],CC(Oc1ccc(Cl)cc1Cl)C(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MZHCENGPTKEIGP-UHFFFAOYSA-N,8427.0,Yellowish to colorless solid. Soluble in organic solvents. Used as an herbicide.,CHEMBL573221,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCCOC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQMRAFJOBWOFNS-UHFFFAOYSA-N,7206.0,"This molecule is a clear colorless to light brown liquid. (NTP, 1992)",CHEMBL1446511,,272884.0
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C(O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVSKIKFHRZPJSS-UHFFFAOYSA-N,1486.0,"This molecule is the active ingredient in many products used in the United States and throughout the world as an herbicide to kill weeds on land and in the water. There are nine forms of 2,4-D that can be used as an herbicide and it is typically sold as a powder or in a liquid form.",CHEMBL367623,,102833.0
+[C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,LMEKQMALGUDUQG-UHFFFAOYSA-N,2265.0,This molecule appears as pale yellow crystals or yellowish powder. Decomposes at 243-244 °C. Used for the treatment of rheumatoid arthritis. A known carcinogen.,CHEMBL1542,,
+[N-1][=N+1][=C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O],[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MZZGOOYMKKIOOX-VKHMYHEASA-N,460129.0,This molecule appears as pale yellow to green crystals. Used as an antifungal agent.,CHEMBL1095699,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][Cl],COP(=O)(OC)OC=C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OEBRKCOSUFCWJD-UHFFFAOYSA-N,3039.0,"This molecule is an insecticide that is a dense colorless liquid. It has a sweetish smell and readily mixes with water. This molecule used in pest control is diluted with other chemicals and used as a spray. It can also be incorporated into plastic that slowly releases the chemical. This molecule is used for insect control in food storage areas, green houses, and barns, and control of insects on livestock. It is not generally used on outdoor crops. This molecule is sometimes used for insect control in workplaces and in the home. Veterinarians use it to control parasites on pets.",CHEMBL167911,,
+[C][C][Branch1][C][Cl][C][Cl],CC(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KNKRKFALVUDBJE-UHFFFAOYSA-N,6564.0,"This molecule is a colorless, flammable liquid with a chloroform-like odor. It is moderately soluble in water and readily evaporates into air. It does not occur naturally in the environment. This molecule production in the United States has declined over the past 20 years. It was used in the past as a soil fumigant, chemical intermediate and industrial solvent and was found in paint strippers, varnishes, and furniture finish removers. Most of these uses were discontinued. Today, almost all of the 1,2-dichloropropane is used as a chemical intermediate to make perchloroethylene and several other related chlorinated chemicals.",CHEMBL44641,,
+[Cl][C][C][N][C][C][C][C][Ring1][Branch1],ClCCN1CCCC1,,,,,,,,,,0.0,,,RMGFLMXDCGQKPS-UHFFFAOYSA-N,,,CHEMBL3185898,,
+[C][C][Branch1][C][C][N][Branch1][C][C][C],CC(C)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VMOWKUTXPNPTEN-UHFFFAOYSA-N,,,CHEMBL1524256,,
+[C][N][Branch1][C][C][C][C][C][N][C][C][C][N],CN(C)CCCNCCCN,0.0,0.0,0.0,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,OMKZWUPRGQMQJC-UHFFFAOYSA-N,,,CHEMBL1462995,,277171.0
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJMWOUFKYKNWDW-UHFFFAOYSA-N,174076.0,This molecule is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is ethyl.,CHEMBL3305904,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C@@H1][Ring1][=Branch2][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][N][C],CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,1.0,0.0,,,,0.0,0.0,,,,,0.0,ILKJAFIWWBXGDU-MOGDOJJUSA-N,443958.0,"This molecule is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.",CHEMBL1200732,,
+[Cl][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2],Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0.0,,,1.0,0.0,0.0,0.0,,0.0,1.0,,,SWLMUYACZKCSHZ-UHFFFAOYSA-N,47472.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, a dichlorobenzene, a member of monochlorobenzenes, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a butoconazole(1+).",CHEMBL1295,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,XQYZDYMELSJDRZ-UHFFFAOYSA-N,4680.0,"This molecule is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.",CHEMBL19224,,
+[Cl][Pd][Cl],Cl[Pd]Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PIBWKRNGBLPSSY-UHFFFAOYSA-L,24290.0,"This molecule appears as dark brown crystals. (NTP, 1992)",,Cl[Pd]Cl,
+[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring2].[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring2],Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,QSRHPKHXZPTWEB-CYDOGGCISA-N,,,,Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,,0.0,,1.0,,0.0,1.0,0.0,1.0,1.0,,VHLLJTHDWPAQEM-UHFFFAOYSA-N,,,CHEMBL3181983,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCC[n+]1ccccc1,0.0,,0.0,1.0,,0.0,,,,,1.0,,SIHFYNZIBKOFFK-UHFFFAOYSA-N,,,CHEMBL3306345,,
+[C][O][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][C][O][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch1],COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,LEQAKWQJCITZNK-AXHKHJLKSA-N,9915886.0,This molecule is a glycoside.,CHEMBL213907,,
+[Cl][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl],Clc1sc(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZXXZHONLFRKGG-UHFFFAOYSA-N,,,CHEMBL443394,,
+[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,WFPIAZLQTJBIFN-DVZOWYKESA-N,5311507.0,"This molecule is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.",CHEMBL53904,,
+[Cl][C][=C][Cl],ClC=CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KFUSEUYYWQURPO-UHFFFAOYSA-N,10900.0,"This molecule is a highly flammable, colorless liquid with a sharp, harsh odor. It is used to produce solvents and in chemical mixtures. You can smell very small amounts of 1, 2-dichloroethene in air (about 17 parts of 1, 2-dichloroethene per million parts of air [17 ppm]). There are two forms of 1, 2-dichloroethene; one is called cis-1, 2-dichloroethene and the other is called trans-1,2-di-chloroethene. Sometimes both forms are present as a mixture.",CHEMBL1385560,,257318.0
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][Cl],O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CEJLBZWIKQJOAT-UHFFFAOYSA-N,16726.0,This molecule is a white crystalline solid with an odor of chlorine. The material itself is noncombustible but if contaminated with a combustible material ignition can result. It will accelerate the burning of combustible materials. Contact with ammonium compounds or hydrated salts can cause a very vigorous chemical reaction. It may vigorously react with small quantities of water releasing chlorine gas. Prolonged exposure to fire or heat of the material may result in the vigorous decomposition of the material and the rupturing of its containers. Material containing less than 39 percent available chlorine will undergo reactions as described above though it may be longer to initiate and the resulting reaction may not be as vigorous. It is used as a dry bleach in household cleaning compounds and swimming pool disinfectants.,CHEMBL2111065,,
+[O][=C][N-1][C][=Branch1][C][=O][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][Cl],O=c1[n-]c(=O)n(Cl)c(=O)n1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEJLBZWIKQJOAT-UHFFFAOYSA-M,3614338.0,"cid is 3614338,compound_name is 1,5-Dichloro-4,6-dioxo-1,3,5-triazin-2-olate,cid_paras is 3614338,Molecular_Weight is 196.95,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 195.9316713,Monoisotopic_Mass is 195.9316713,Topological_Polar_Surface_Area is 76,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 230,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],O=[N+]([O-])c1cccc(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMVQZRLQEOAYSW-UHFFFAOYSA-N,18555.0,"This molecule appears as light yellow crystals or yellow crystalline solid. (NTP, 1992)",CHEMBL168024,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=[N+]([O-])c1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,QUIMTLZDMCNYGY-UHFFFAOYSA-N,11899.0,"This molecule appears as light yellow needles or amber crystalline solid. (NTP, 1992)",CHEMBL166050,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=[N+]([O-])c1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NTBYINQTYWZXLH-UHFFFAOYSA-N,7443.0,"This molecule appears as colorless crystals or light beige solid. (NTP, 1992)",CHEMBL167468,,
+[C][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][C][O][C@@H1][Ring1][N][Ring2][Ring1][Branch1],C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21,,,,,,,,,,0.0,,,PTQMMNYJKCSPET-OMHQDGTGSA-N,251636.0,This molecule is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.,CHEMBL425863,,
+[C][C][C][C][C][C][C][C][/C][=C][/C][C][C][O][C][Branch1][C][C][=O],CCCCCCCC/C=C/CCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,DUCVQKMNGSZPAV-ZHACJKMWSA-N,,,CHEMBL3182001,,
+[N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],NCCNC(=O)c1ccc(Cl)cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZXRLKWWVNUZRB-UHFFFAOYSA-N,,,CHEMBL279390,,7038.0
+[O][=C][Branch1][C][O][C][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,0.0,,,0.0,0.0,0.0,1.0,1.0,0.0,,,0.0,ILNRQFBVVQUOLP-UHFFFAOYSA-N,122077.0,This molecule is an indolyl carboxylic acid.,CHEMBL249973,,
+[C][O][/N][=C][Branch2][Branch1][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][Ring1][#Branch2][C][S][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,XDZKBRJLTGRPSS-BGZQYGJUSA-L,21769367.0,"cid is 21769367,compound_name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxylatomethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,cid_paras is 21769367,Molecular_Weight is 582.7,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 15,Rotatable_Bond_Count is 8,Exact_Mass is 582.01198163,Monoisotopic_Mass is 582.01198163,Topological_Polar_Surface_Area is 310,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is -2,Complexity is 1020.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CSC12)c1csc(N)n1,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCN(CC)CCOC(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IABBAGAOMDWOCW-UHFFFAOYSA-N,92897.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL3188119,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])CCCS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MGNVWUDMMXZUDI-UHFFFAOYSA-L,,,,O=S(=O)([O-])CCCS(=O)(=O)[O-],
+[N][C][=C][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N],Nc1c2c(nc3c1CCC3)CCCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLUSMKAJIQOXPV-UHFFFAOYSA-N,604519.0,This molecule is an aminoquinoline.,CHEMBL130880,,
+[C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][Branch1][C][N][=O],CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BLCLNMBMMGCOAS-URPVMXJPSA-N,5311128.0,"This molecule is a parenterally administered, gonadotropin releasing hormone (GnRH) agonist which causes an inhibition of estrogen and androgen production and is used predominantly to treat prostate cancer. This molecule has been associated with a modest rate of serum enzyme elevations during therapy, but has not been convincingly linked to instances of clinically apparent acute liver injury.",CHEMBL1201247,,
+[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][#C][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][O],O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,0.0,,0.0,0.0,,0.0,0.0,,0.0,1.0,1.0,1.0,NEMNPWINWMHUMR-UHFFFAOYSA-N,,,CHEMBL287542,,16369.0
+[O][=C][Branch2][Ring1][C][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,XXUXXCZCUGIGPP-WLRTZDKTSA-N,9570327.0,"This molecule is a dinitrophenol, a nitrofuran antibiotic and a carbohydrazide.",CHEMBL485549,,187875.0
+[O][=S][Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,1.0,,1.0,RPAJWWXZIQJVJF-UHFFFAOYSA-N,,,CHEMBL1603949,,
+[O][C][C@H1][O][C@H1][Branch2][Ring1][Ring2][O][C@@][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O],OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GQAXOLSLDHMBOF-ONNOSSBFSA-N,,,CHEMBL2361869,,
+[C][C][O][C][=C][C][=C][Branch1][#C][N][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=C][Ring1][S],CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,1.0,0.0,1.0,,1.0,,0.0,,1.0,,1.0,0.0,GAWOVNGQYQVFLI-UHFFFAOYSA-N,16837.0,This molecule is a member of azobenzenes.,CHEMBL2356984,,
+[C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,CVHGCWVMTZWGAY-UHFFFAOYSA-N,71693.0,This molecule is an amine.,CHEMBL1407844,,263076.0
+[C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][C][=C][C][Branch1][S][O][P][=Branch1][C][=O][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][P],Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,KULDXINYXFTXMO-UHFFFAOYSA-N,,,CHEMBL1897362,,
+[C][C][Branch1][#C][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NNC(=O)c1ccccc1)c1ccccc1,0.0,0.0,,,1.0,0.0,0.0,,1.0,,1.0,0.0,BEWNZPMDJIGBED-UHFFFAOYSA-N,71671.0,This molecule is a member of benzoic acids.,CHEMBL1877495,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][O][C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNEZCZPNQCQCFK-UHFFFAOYSA-N,,,CHEMBL2104259,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,0.0,,,0.0,0.0,0.0,0.0,,0.0,,,0.0,NJDUWAXIURWWLN-UHFFFAOYSA-N,70846.0,This molecule is a cyclic ketone and a member of indanones.,CHEMBL278519,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QHTQREMOGMZHJV-UHFFFAOYSA-N,34192.0,This molecule is a pale yellow to brownish yellow liquid. Non corrosive. Used as an herbicide.,CHEMBL388559,,
+[TlH2+1],[TlH2+],0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,,ZLUSCZLCHQSJRU-UHFFFAOYSA-N,105005.0,This molecule is a monoatomic monocation and a monoatomic thallium.,,[TlH2+],
+[O][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Oc1ccc(Cc2ccc(O)cc2)cc1,0.0,,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,PXKLMJQFEQBVLD-UHFFFAOYSA-N,12111.0,This molecule is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol.,CHEMBL138061,,82928.0
+[C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][O][C],COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGHREAKMXXNCOA-UHFFFAOYSA-N,3032791.0,"This molecule appears as colorless crystals or light brown powder. (NTP, 1992)",CHEMBL487187,,
+[Fe+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1],[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KTWOOEGAPBSYNW-UHFFFAOYSA-N,,,,[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S][O],CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KMWIPXLIKIAZMT-UHFFFAOYSA-N,,,CHEMBL1586239,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMZGPNHSPWNGEP-UHFFFAOYSA-N,,,CHEMBL3182772,,
+[C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],CC(=O)OC1CCC(C(C)(C)C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MBZRJSQZCBXRGK-UHFFFAOYSA-N,36081.0,This molecule is a carboxylic ester.,CHEMBL1887173,,
+[C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][=C][C][C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2],CC(C)(O)CCCC1=CCC(C=O)CC1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,ORMHZBNNECIKOH-UHFFFAOYSA-N,,,CHEMBL3182066,,
+[C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][N],Cc1cc(-c2ccc(N)c(C)c2)ccc1N,0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,NUIURNJTPRWVAP-UHFFFAOYSA-N,8413.0,"This molecule appears as white to reddish crystals or crystalline powder or a light tan powder. (NTP, 1992)",CHEMBL85109,,46703.0
+[C][C][Branch1][C][C][O][P][Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)OP(C)(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WOAFDHWYKSOANX-UHFFFAOYSA-N,3073.0,"This molecule is a chemical by-product resulting from the manufacture of Sarin (GB), a nerve gas that was produced by the Army in the 1950s. A chemical by-product is a chemical that is formed while making another substance. Sarin was produced and stored only in the Rocky Mountain Arsenal outside of Denver, Colorado. Production of Sarin in the United States was discontinued in 1957. This molecule is not known to occur naturally in the environment. It is not likely to be produced in the United States in the future because of the signing of a chemical treaty that bans the use, production, and stockpiling of poison gases. This molecule is a colorless liquid. Other names for it are DIMP, diisopropyl methane-phosphonate, phosphonic acid, and methyl-bis-(1-methylethyl)ester.",CHEMBL1232236,,
+[O][=C][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21,0.0,,0.0,0.0,0.0,0.0,,,0.0,,,,GNBHRKFJIUUOQI-UHFFFAOYSA-L,4712993.0,"cid is 4712993,compound_name is 3-Oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate,cid_paras is 4712993,Molecular_Weight is 330.3,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 330.05282342,Monoisotopic_Mass is 330.05282342,Topological_Polar_Surface_Area is 81.6,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is -2,Complexity is 522,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21,
+[C][C][=C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][Ring1][=Branch2][=Branch1][C][=O][=O],CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,PHVNLLCAQHGNKU-UHFFFAOYSA-N,41385.0,This molecule appears as colorless crystals with a mild odor. Used as a defoliant.,CHEMBL3183474,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C],COS(=O)(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VAYGXNSJCAHWJZ-UHFFFAOYSA-N,6497.0,"This molecule is a colorless oily liquid, odorless to a faint onion-like odor. It is very toxic by inhalation. It is a combustible liquid and has a flash point of 182 °F. It is slightly soluble in water and decomposed by water to give sulfuric acid with evolution of heat. It is corrosive to metals and tissue. It is a potent methylating agent.",CHEMBL162150,,
+[C][N][C],CNC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ROSDSFDQCJNGOL-UHFFFAOYSA-N,674.0,"This molecule appears as a colorless gas smelling of fish at low concentrations and of ammonia at higher concentrations. Shipped as a liquid under its vapor pressure. Contact with the unconfined liquid can cause frostbite by evaporative cooling and chemical type burns. Density of liquid 5.5 lb / gal. The gas, which is corrosive, dissolves readily in water to form flammable corrosive solutions. The gas is heavier than air and can asphyxiate by the displacement of air. Gas is easily ignited and produces toxic oxides of nitrogen when burned. Long-term inhalation of low concentrations or short-term inhalation of low concentrations has adverse health effects. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Used to make other chemicals and as a solvent.",CHEMBL120433,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OPJWPPVYCOPDCM-UHFFFAOYSA-N,,,CHEMBL3184927,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGEZTMRIZWCDLW-UHFFFAOYSA-N,,,CHEMBL3187837,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1],CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GHOKWGTUZJEAQD-ZETCQYMHSA-M,167945.0,"This molecule is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a pantothenate and a vitamin B5. It is a conjugate base of a (R)-pantothenic acid.",,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-],
+[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][C][C],CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CMCJNODIWQEOAI-UHFFFAOYSA-N,8345.0,This molecule is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It is functionally related to a 2-butoxyethanol.,CHEMBL3182679,,
+[C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],C1=CCC(c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XWCWNUSFQVJNDI-UHFFFAOYSA-N,,,CHEMBL3185227,,
+[C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],Cc1ccc(-c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZLCFHIKESPLTH-UHFFFAOYSA-N,12566.0,This molecule is a member of biphenyls.,CHEMBL3187976,,
+[C][O][C][=C][C][=C][Branch2][Ring2][P][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][Ring2],COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,,,,,,,,,,0.0,,,IRLWJILLXJGJTD-UHFFFAOYSA-N,206044.0,"This molecule is a new agent under investigation for the treatment of patients with type 2 diabetes. It belongs to a novel class of drugs that target the peroxisome proliferator-activated receptors, both alpha and gamma subtypes. In addition to improvements in blood glucose and hemoglobin A1c (HbA1c), muraglitazar treatment is associated with a substantial reduction in triglycerides (TGs), an increase in HDL-C, and a modest decrease in LDL-C levels.",CHEMBL186179,,
+[C][C][C][C][O][C][N][Ring1][Branch1][C][O][C][Ring1][Branch2],CCC12COCN1COC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZRCMGIXRGFOXNT-UHFFFAOYSA-N,,,CHEMBL3183106,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],COC(=O)c1cc(S(N)(=O)=O)ccc1OC,,,,,,,,0.0,,0.0,,,MKDYDRQLKPGNNU-UHFFFAOYSA-N,,,CHEMBL3560556,,
+[C][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,,,,,,,,,,0.0,,,ANUCDXCTICZJRH-UHFFFAOYSA-N,4177.0,This molecule is an oxazolobenzodiazepine and a hemiaminal ether.,CHEMBL1743261,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O,,,,,,,,0.0,,0.0,,,CQONVBIGUJWUFE-UHFFFAOYSA-N,2486.0,"This molecule is a dicarboxylic acid monoester, a hemisuccinate and a secondary carboxamide.",CHEMBL3560122,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][O][NH1][Ring1][=C],COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1,,,,,,,,0.0,,0.0,,,OXLKOMYHDYVIDM-UHFFFAOYSA-N,35803.0,This molecule is a member of benzimidazoles and a carbamate ester.,CHEMBL1788401,,
+[O][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],O=C1Nc2cc(Cl)ccc2Oc2ccccc21,,,,,,,,1.0,,0.0,,,CQTGCCLTIDNYHT-UHFFFAOYSA-N,,,CHEMBL3183108,,
+[N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][I],Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,,,,,,,,0.0,,0.0,,,FJYJNLIEGUTPIJ-UHFFFAOYSA-N,18377.0,This molecule is an organic molecular entity.,CHEMBL2106317,,
+[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2],CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,,,,,,,,0.0,,0.0,,,LZPZPHGJDAGEJZ-AKAIJSEGSA-N,219024.0,This molecule is a purine nucleoside.,CHEMBL317052,,
+[O][=C][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YXOLAZRVSSWPPT-UHFFFAOYSA-N,5281670.0,"This molecule is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol., This molecule is a natural product found in Lotus ucrainicus, Psidium guajava, and other organisms with data available.",CHEMBL28626,,
+[C][C][C][=Branch1][P][=C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,1.0,1.0,RGLYKWWBQGJZGM-UHFFFAOYSA-N,448537.0,"This molecule is an odorless tasteless white crystalline powder. (NTP, 1992)",,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,
+[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,0.0,0.0,0.0,0.0,,0.0,,,,0.0,0.0,0.0,NCDNCNXCDXHOMX-XGKFQTDJSA-N,392622.0,"This molecule is an antiretroviral protease inhibitor that is widely used in combination with other protease inhibitors in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and, rarely, can lead to clinically apparent acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with ritonavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL163,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O],CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XQTARQNQIVVBRX-UHFFFAOYSA-N,5380.0,This molecule is an organic molecular entity.,CHEMBL564109,,
+[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.0,0.0,1.0,0.0,,0.0,,0.0,0.0,0.0,1.0,,MVCOAUNKQVWQHZ-UHFFFAOYSA-N,156422.0,"This molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.",CHEMBL103667,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[Zn+2],O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PZXFWBWBWODQCS-UHFFFAOYSA-L,,,CHEMBL3182030,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O],CC(=O)NC(CCC(N)=O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KSMRODHGGIIXDV-UHFFFAOYSA-N,25561.0,This molecule is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.,CHEMBL3184604,,
+[C][C][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][C][N][C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][C][C][N],CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RIORGXRXGFFFHG-UHFFFAOYSA-N,,,CHEMBL3303524,,
+[C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O],c1ccc(-c2nnn[nH]2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MARUHZGHZWCEQU-UHFFFAOYSA-N,,,CHEMBL39261,,
+[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1],O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,PLQDLOBGKJCDSZ-UHFFFAOYSA-N,17693.0,This molecule is an anilide.,CHEMBL1711119,,
+[O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O],OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,FYGDTMLNYKFZSV-PXXRMHSHSA-N,192826.0,This molecule is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite.,CHEMBL1234363,,
+[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][C][O],O=P([O-])([O-])OC(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DHCLVCXQIBBOPH-UHFFFAOYSA-L,3611397.0,This molecule is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a glycerol 2-phosphate.,,O=P([O-])([O-])OC(CO)CO,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HXLAFSUPPDYFEO-UHFFFAOYSA-N,2372.0,"This molecule is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.",CHEMBL314010,,
+[C][C][C][C][C][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O],CCCCCCCCP(=O)(O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJGCRMAPOWGWMW-UHFFFAOYSA-N,,,CHEMBL3182594,,
+[C][=C][C][Branch1][N][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][#C],c1cc(CCCc2ccncc2)ccn1,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGNCVVRIKNGJHQ-UHFFFAOYSA-N,,,CHEMBL1865417,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CC(=O)OCC(O)COc1ccccc1,0.0,,0.0,,0.0,0.0,1.0,,0.0,,,,HHQAGBQXOWLTLL-UHFFFAOYSA-N,4443516.0,"cid is 4443516,compound_name is 2-Hydroxy-3-phenoxypropyl acrylate,cid_paras is 4443516,Molecular_Weight is 222.24,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 222.08920892,Monoisotopic_Mass is 222.08920892,Topological_Polar_Surface_Area is 55.8,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 221,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3182684,,
+[C][C@][C][C][C@@H1][C@H1][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1],C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1,,,,,,,,1.0,,0.0,,,TXLCJMHILCSZJG-QNTYDACNSA-N,101905.0,This molecule is a steroid ester.,CHEMBL3560063,,
+[C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1,,,,,,,,,,0.0,,,YMJMZFPZRVMNCH-FMIVXFBMSA-N,,,CHEMBL2104503,,
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],Clc1ccc2c(c1)Nc1ccccc1S2,,,,,,,,,,0.0,,,KFZGLJSYQXZIGP-UHFFFAOYSA-N,21856395.0,"cid is 21856395,compound_name is CID 21856395,cid_paras is 21856395,Molecular_Weight is 237.7,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 237.0130821,Monoisotopic_Mass is 237.0130821,Topological_Polar_Surface_Area is 37.3,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 236.0,Isotope_Atom_Count is 2,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1411769,,264113.0
+[C][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][C][C][C][Ring1][=Branch1][C],Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C,,,,,,,,0.0,,0.0,,,DXKRGNXUIRKXNR-UHFFFAOYSA-N,,,CHEMBL170052,,
+[C][O][C][C][O][C][C][Branch1][Ring1][O][C][O][C],COCCOCC(OC)OC,,,,,,,,0.0,,0.0,,,JPOUJDLGAPEXAN-UHFFFAOYSA-N,,,CHEMBL3184802,,
+[C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N],c1ccc(N2CCNCC2)cc1,,,,,,,,0.0,,0.0,,,YZTJYBJCZXZGCT-UHFFFAOYSA-N,,,CHEMBL9434,,2161.0
+[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][=N][=C][C][C@H1][C@@H1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1],CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1,,,,,,,,1.0,,0.0,,,MZWRIOUCMXPLKV-RFOVXIPZSA-N,92855.0,This molecule is a steroid ester.,CHEMBL1761683,,323875.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)CNC(=O)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OZTTXCISDPJUDI-UHFFFAOYSA-N,,,,CN(C)C(=O)CNC(=O)Cc1ccccc1,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QLGIFPJNYPWBMQ-UHFFFAOYSA-N,3300.0,This molecule is a benzoate ester and a member of piperidines. It is functionally related to an acetamide.,CHEMBL2106245,,
+[C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,0.0,OEHKWMHRFWWMQK-UHFFFAOYSA-N,208836.0,This molecule is a diarylmethane.,CHEMBL2106253,,
+[C][C][=Branch1][C][=O][O][C@@H1][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C@@H1][Ring1][=C][Ring1][#Branch2],CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)C(=O)O[C@@H]12,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZOZKYEHVNDEUCO-XUTVFYLZSA-N,,,CHEMBL3182278,,
+[N][C@H1][C][N][Branch2][Ring2][=Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][#Branch1][C][C][C@H1][Ring1][Ring1][F][C][Ring1][=C][=C][Ring2][Ring1][Ring1][Cl][C][C][Ring2][Ring1][=Branch2][C][C][Ring1][Ring1],N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@H]4F)c3c2Cl)CC12CC2,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PNUZDKCDAWUEGK-VBUNGHGYSA-N,,,CHEMBL112243,,
+[O][=C][N][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=Branch2][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,0.0,0.0,1.0,,,0.0,,,0.0,0.0,0.0,0.0,PXUIZULXJVRBPC-UHFFFAOYSA-N,4257.0,This molecule is a racemate comprising equimolar amounts of (R)- and (S)-mosapramine. It is a second-generation antipsychotic used for the treatment of schizophrenia. It has a role as a second generation antipsychotic and a dopaminergic antagonist. It contains a (S)-mosapramine and a (R)-mosapramine.,CHEMBL2106650,,
+[C][O][C@][Branch1][=N][N][C][=Branch1][C][=O][C][S][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=N][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C][O][C@H1][Ring2][Ring1][Ring1][Ring2][Ring1][=C],CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UHRBTBZOWWGKMK-SWLSCSKDSA-N,20056549.0,"cid is 20056549,compound_name is (6S,7S)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,cid_paras is 20056549,Molecular_Weight is 496.5,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 11,Exact_Mass is 496.06464561,Monoisotopic_Mass is 496.06464561,Topological_Polar_Surface_Area is 220,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 793,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3559860,,
+[C][N][Branch1][N][C][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SMNOERSLNYGGOU-UHFFFAOYSA-N,4047.0,This molecule is an organic molecular entity.,CHEMBL2105131,,
+[C][=C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C],C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,UHWFVIPXDFZTFA-UHFFFAOYSA-N,71837.0,This molecule is an organohalogen compound and a carbonyl compound.,CHEMBL2103989,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1],Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,1.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,ZAKRMJAETCUYKK-UHFFFAOYSA-N,164072.0,This molecule is a pyridochromene.,CHEMBL1968603,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,0.0,0.0,0.0,,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,BGKIECJVXXHLDP-UHFFFAOYSA-N,28697.0,"This molecule appears as needles or light yellow fluffy solid. (NTP, 1992)",CHEMBL354330,,98566.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IBRBMZRLVYKVRF-UHFFFAOYSA-N,6983.0,"Prisms or needles in alcohol; yellow powder. (NTP, 1992)",CHEMBL1323107,,
+[C][=C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],C=CC1CC2C=CC1C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,INYHZQLKOKTDAI-UHFFFAOYSA-N,,,CHEMBL3186510,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Oc1ccc(Cl)c(Cl)c1Cl,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,1.0,,HSQFVBWFPBKHEB-UHFFFAOYSA-N,27582.0,"This molecule appears as needles (from benzene and ligroin) or light peach solid. (NTP, 1992)",CHEMBL1341844,,
+[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AEBJDOTVYMITIA-UHFFFAOYSA-N,29228.0,"This molecule appears as needles in alcohol or light beige crystals. (NTP, 1992)",CHEMBL1333420,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2],O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,HHLCSFGOTLUREE-UHFFFAOYSA-N,88365.0,"This molecule appears as pale-yellow crystals or yellow crystalline solid. (NTP, 1992)",CHEMBL1443813,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Oc1cc(Cl)cc(Cl)c1Cl,0.0,0.0,1.0,0.0,,0.0,,1.0,0.0,0.0,1.0,,WWGQHTJIFOQAOC-UHFFFAOYSA-N,13619.0,"Long colorless needles or white chalky solid. (NTP, 1992)",CHEMBL1569358,,
+[O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Oc1c(Cl)ccc(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,XGCHAIDDPMFRLJ-UHFFFAOYSA-N,13618.0,"This molecule appears as colorless needles or purple crystalline solid. Taste threshold concentration: 0.0005 mg/L. Odor threshold concentration (detection): 0.3 mg. (NTP, 1992)",CHEMBL1458681,,
+[C][=C][Branch1][C][Cl][C][Cl],C=C(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FALCMQXTWHPRIH-UHFFFAOYSA-N,6565.0,"This molecule is a colorless to yellow liquid with an odor of chloroform. Sinks in water. Produces irritating vapor. (USCG, 1999)",CHEMBL156075,,
+[Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Cl],Clc1nc2ccccc2nc1Cl,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,SPSSDDOTEZKOOV-UHFFFAOYSA-N,16659.0,"This molecule is a gray solid. Insoluble in water. (NTP, 1992)",CHEMBL445957,,183621.0
+[O][C][Branch1][Ring1][C][Cl][C][Cl],OC(CCl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DEWLEGDTCGBNGU-UHFFFAOYSA-N,7289.0,"This molecule is a colorless to yellow slightly viscous liquid with an ethereal odor. (NTP, 1992)",CHEMBL468581,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2],O=C(O)c1cccc(C(=O)O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WJJMNDUMQPNECX-UHFFFAOYSA-N,10367.0,This molecule is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).,CHEMBL284104,,
+[C][C][Branch1][C][C][Branch2][Ring1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,XMNIXWIUMCBBBL-UHFFFAOYSA-N,6641.0,"This molecule is a white powder with a characteristic odor. (NTP, 1992)",CHEMBL1519055,,
+[Cl][C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],ClC(Cl)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CAHQGWAXKLQREW-UHFFFAOYSA-N,7411.0,This molecule appears as a colorless oily liquid with a faint aromatic odor. Insoluble in water and denser than water. Strongly irritates skin and eyes. Used to manufacture dyes.,CHEMBL1412576,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][C@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1],CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RSWGJHLUYNHPMX-ONCXSQPRSA-N,10569.0,"Yellowish resinous powder. (NTP, 1992)",CHEMBL71893,,38994.0
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],O=c1cc(-c2ccccc2)oc2ccccc12,0.0,0.0,1.0,,1.0,,0.0,1.0,1.0,0.0,,0.0,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,10680.0,This molecule is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.,CHEMBL275638,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2],Cc1cc(C)c(O)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPRYUXCVCCNUFE-UHFFFAOYSA-N,,,CHEMBL108930,,
+[C][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],C1CCC(NC2CCCCC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XBPCUCUWBYBCDP-UHFFFAOYSA-N,7582.0,"This molecule appears as a colorless liquid with a faint fishlike odor. Less dense than water. May be toxic by ingestion. Severely irritates skin, eyes and mucous membranes. Used to make paints, varnishes and detergents.",CHEMBL1451838,,
+[Cl][Ba][Cl],Cl[Ba]Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WDIHJSXYQDMJHN-UHFFFAOYSA-L,25204.0,"This molecule appears as white crystals. A salt arising from the direct reaction of barium and chlorine. Toxic by ingestion. (NTP, 1992)",CHEMBL3184191,,
+[O][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,GXFRQLQUKBSYQL-UHFFFAOYSA-N,,,CHEMBL3182401,,
+[C][N+1][Branch1][C][O-1][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Ring1][C@H1][O][C@@H1][Ring2][Ring1][Ring2][Ring1][Ring1],C[N+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GSYQNAMOFFWAPF-PPOBMCMBSA-N,,,CHEMBL1740879,,
+[O][=C][Branch1][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O],O=C(O)CP(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XUYJLQHKOGNDPB-UHFFFAOYSA-N,546.0,This molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an antiviral agent and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a monocarboxylic acid and a member of phosphonic acids. It is functionally related to a phosphonic acid and an acetic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).,CHEMBL50300,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,JURKNVYFZMSNLP-UHFFFAOYSA-N,2895.0,"This molecule is a centrally acting muscle relaxant closely related to the tricyclic antidepressants. Despite its similarity to tricyclic antidepressants, there is little evidence that cyclobenzaprine causes liver injury.",CHEMBL669,,
+[C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CNCCC=C1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,PHVGLTMQBUFIQQ-UHFFFAOYSA-N,4543.0,This molecule is a tricyclic antidepressant that is also used in smoking cessation. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute and chronic cholestatic liver injury.,CHEMBL445,,
+[C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2].[O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N],Cc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,KTZBSILKJZMURY-ZEYGOCRCSA-N,,,CHEMBL2362717,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)O)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRKNYBCHXYNGOX-UHFFFAOYSA-L,24802.0,"This molecule is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate.",,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-],
+[N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],Nc1ccc(-c2ccccc2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DMVOXQPQNTYEKQ-UHFFFAOYSA-N,7102.0,"This molecule appears as colorless to yellowish-brown crystals or light brown solid. (NTP, 1992)",CHEMBL44201,,21006.0
+[N][C][C][C][C][C][C][=Branch1][C][=O][O],NCCCCCC(=O)O,,,,,,,,0.0,,0.0,,,SLXKOJJOQWFEFD-UHFFFAOYSA-N,517030.0,"This molecule is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid., This molecule is a natural product found in Arabidopsis thaliana, Brassica napus, and other organisms with data available.",CHEMBL1046,,
+[N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][#Branch2],NCC1(CC(=O)O)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UGJMXCAKCUNAIE-UHFFFAOYSA-N,3446.0,"This molecule is a unique anticonvulsant that is used as adjunctive therapy in management of epilepsy and for neuropathic pain syndromes. Therapy with gabapentin is not associated with serum aminotransferase elevations, but several cases of clinically apparent liver injury from gabapentin have been reported.",CHEMBL940,,
+[N][C][N][=C][NH1][N][=Ring1][Branch1],Nc1nc[nH]n1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLSJWNVTNUYHDU-UHFFFAOYSA-N,1639.0,"This molecule appears as odorless white crystals or white powder. Bitter taste. Melting point 147-159 °C. Sublimes undecomposed at reduced pressure. Used as a post-emergence herbicide., This molecule is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as a herbicide, an EC 1.11.1.6 (catalase) inhibitor and a carotenoid biosynthesis inhibitor. It is an aromatic amine and a member of triazoles., This molecule is a colorless, odorless crystalline, aromatic amine with a bitter taste. This molecule is a widely used herbicide for nonfood croplands to control annual and perennial grass type weeds, pondweeds and broad leaf. This substance has a very low acute toxicity in humans and is characterized by skin rash, diarrhea, nausea, vomiting and nose bleeds. This molecule is reasonably anticipated to be a human carcinogen. (NCI05)",CHEMBL232801,,
+[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CCCCC1NC(=O)Nc1ccccc1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,JXVIIQLNUPXOII-UHFFFAOYSA-N,16116.0,This molecule is a member of ureas.,CHEMBL1902120,,
+[C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BZNDWPRGXNILMS-VQHVLOKHSA-N,5372405.0,This molecule is a yellow oily liquid. Non corrosive. Used as an insecticide.,CHEMBL1875667,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,SMYALUSCZJXWHG-UHFFFAOYSA-N,3033677.0,This molecule is a member of quinazolines.,CHEMBL62919,,34408.0
+[C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][C][N][C][C][C][=Branch2][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,JUQLTPCYUFPYKE-UHFFFAOYSA-N,5074.0,"This molecule is a thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an antipsychotic agent, an anxiolytic drug, an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an organofluorine compound, a member of piperidines and a thiazolopyrimidine.",CHEMBL267777,,
+[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],Cc1cc(O)ccc1O,0.0,0.0,1.0,,0.0,0.0,,1.0,,0.0,0.0,,CNHDIAIOKMXOLK-UHFFFAOYSA-N,7253.0,"This molecule is a member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has a role as an angiogenesis inhibitor, an anti-inflammatory agent and a Penicillium metabolite., This molecule is a natural product found in Hydropisphaera erubescens, Pyrola rotundifolia, and other organisms with data available.",CHEMBL450917,,
+[C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QPUYECUOLPXSFR-UHFFFAOYSA-N,7002.0,"This molecule appears as bluish-brown oil or a clear yellow liquid. Coal tar or mothball odor. (NTP, 1992)",CHEMBL383808,,
+[C][C][=C][C][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][O][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2],Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,0.0,,0.0,,,,,,,1.0,1.0,,KGRVJHAUYBGFFP-UHFFFAOYSA-N,8398.0,This molecule is a diarylmethane.,CHEMBL460648,,168105.0
+[O][=C][C][C][C][C][C][O][Ring1][#Branch1],O=C1CCCCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PAPBSGBWRJIAAV-UHFFFAOYSA-N,10401.0,This molecule is a epsilon-lactone that is oxepane substituted by an oxo group at position 2.,CHEMBL373123,,
+[O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cl)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSDAJNMJOMSNEV-UHFFFAOYSA-N,10387.0,This molecule appears as a colorless liquid with an acrid odor. Vapors irritate eyes and mucous membranes. Corrosive to metals and tissue. Long-term inhalation of low concentrations or short-term inhalation of high concentrations can result in adverse health effects.,CHEMBL1581748,,
+[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Cc1ccc2ccccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,QIMMUPPBPVKWKM-UHFFFAOYSA-N,7055.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL195895,,116112.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,,0.0,,BYBLEWFAAKGYCD-UHFFFAOYSA-N,4189.0,"This molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.",CHEMBL91,,
+[C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],CN1CCN2c3ccccc3Cc3ccccc3C2C1,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,UEQUQVLFIPOEMF-UHFFFAOYSA-N,4184.0,"This molecule is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a geroprotector.",CHEMBL6437,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,1.0,0.0,0.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,YPBATNHYBCGSSN-VWPFQQQWSA-N,656511.0,This molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).,CHEMBL1731,,
+[C][C@][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],C[C@](N)(Cc1ccc(O)cc1)C(=O)O,,,,,,,,0.0,,0.0,,,NHTGHBARYWONDQ-JTQLQIEISA-N,441350.0,"This molecule is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.",CHEMBL1200862,,
+[C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(C)(C(=O)c1cccnc1)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FJLBFSROUSIWMA-UHFFFAOYSA-N,4174.0,"These molecules is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.",CHEMBL934,,
+[C][N][C][Branch1][Ring1][C][Cl][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Ring1][P][=Branch1][C][=O][=O],CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,CESYKOGBSMNBPD-UHFFFAOYSA-N,4121.0,This molecule is a benzothiadiazine.,CHEMBL1577,,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring2][Ring1][O][I],CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BAQCROVBDNBEEB-UBYUBLNFSA-N,443944.0,This molecule is an amino sugar.,CHEMBL462394,,
+[C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]cnc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HYZJCKYKOHLVJF-UHFFFAOYSA-N,5798.0,"This molecule appears as white tabular crystals. (NTP, 1992), This molecule is the 1H-tautomer of benzimidazole. It is a benzimidazole and a polycyclic heteroarene. It is a conjugate acid of a benzimidazolide. It is a tautomer of a 4H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.",CHEMBL306226,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Cc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWVGKYWNOKOFNN-UHFFFAOYSA-N,335.0,"This molecule appears as colorless or yellow to brown-yellow or pinkish colored liquid with a phenol-like odor. Toxic by ingestion and/or skin absorption. May have a flash point between 100 and 199 °F. Causes burns to skin, eyes and mucous membranes. Insoluble in water., This molecule is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Artemisia macrocephala, Azadirachta indica, and other organisms with data available., This molecule is a minor urinary metabolite of toluene, a widely used chemical with neurotoxicological properties. (A7726). This molecule is used commercially as a disinfectant. Exposure may occur by inhalation, by cutaneous adsorption or by oral ingestion. This molecule denature and precipitate cellular proteins and thus may rapidly cause poisoning. This molecule is metabolized by conjugation and oxidation. Ingestion of This molecule cause intense burning of mouth and throat, followed by marked abdominal pain and distress. The minimum lethal dose of cresol by mouth is about 2 g. (A5610).",CHEMBL46931,,
+[C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCN(CCO)c1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRNUKKZDGDAWBF-UHFFFAOYSA-N,7067.0,This molecule is an aminotoluene.,CHEMBL3182607,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GGSUCNLOZRCGPQ-UHFFFAOYSA-N,7061.0,"This molecule appears as a colorless to yellow liquid with a fishlike odor, that is strongly corrosive. Irritating to skin, eyes and mucous membranes and moderately toxic by inhalation, absorption and ingestion. Flash point 185 °F. Used in dyes and in the production of organic chemicals.",CHEMBL252071,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CC(=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,CVBUKMMMRLOKQR-UHFFFAOYSA-N,,,CHEMBL3186793,,
+[C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],C1CCC(C2CCCCC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WVIIMZNLDWSIRH-UHFFFAOYSA-N,7094.0,This molecule is a natural product found in Pulicaria arabica with data available.,CHEMBL1231413,,
+[O][=C][Branch2][Ring1][Ring2][/C][=C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,MXXWOMGUGJBKIW-YPCIICBESA-N,638024.0,"This molecule is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It is functionally related to an (E,E)-piperic acid.",CHEMBL43185,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O],CC(C)=CCCC(C)=CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTEVQBCEXWBHNA-UHFFFAOYSA-N,8843.0,"This molecule is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral.",CHEMBL2297541,,
+[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CC=Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJPRLNWUNMBNBZ-UHFFFAOYSA-N,307.0,"This molecule is a natural product found in Chaerophyllum bulbosum, Cinnamomum sieboldii, and other organisms with data available.",CHEMBL3187944,,
+[O][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],O=C/C=C/c1ccccc1,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,637511.0,"This molecule is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes.",CHEMBL293492,,
+[Br][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],BrCCc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,WMPPDTMATNBGJN-UHFFFAOYSA-N,,,CHEMBL1340745,,245861.0
+[C][C][Branch1][C][C][S][C][C][=C][C][=C][O][Ring1][Branch1],CC(C)SCc1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WCHRNAKORAINOJ-UHFFFAOYSA-N,61282.0,This molecule is a heteroarene.,CHEMBL3182667,,
+[Cl][C][Branch1][C][Cl][Cl],ClC(Cl)Cl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HEDRZPFGACZZDS-UHFFFAOYSA-N,6212.0,"This molecule is a colorless liquid with a pleasant, nonirritating odor and a slightly sweet taste. It will burn only when it reaches very high temperatures. In the past, chloroform was used as an inhaled anesthetic during surgery, but it isn't used that way today. Today, chloroform is used to make other chemicals and can also be formed in small amounts when chlorine is added to water. Other names for chloroform aretrichloromethaneandmethyl trichloride.",CHEMBL44618,,
+[C][O][C][=Branch1][C][=O][C][C][S][C][C][C][=Branch1][C][=O][O][C],COC(=O)CCSCCC(=O)OC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MYWWWNVEZBAKHR-UHFFFAOYSA-N,,,CHEMBL1899866,,
+[C][C][=Branch1][C][=O][O][Si][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TVJPBVNWVPUZBM-UHFFFAOYSA-N,,,CHEMBL3184776,,
+[Cl][C][Branch1][C][Br][Br],ClC(Br)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GATVIKZLVQHOMN-UHFFFAOYSA-N,31296.0,This molecule is a clear colorless to yellow-orange liquid. Density 2.451 g / cm3. No flash point.,CHEMBL157093,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][Cl],CC(C)(CCl)C(=O)Cl,0.0,0.0,,,,0.0,0.0,0.0,0.0,,,0.0,MQZNDDUMJVSIMH-UHFFFAOYSA-N,61345.0,"This molecule appears as a colorless liquid. Very toxic by ingestion, inhalation and skin absorption. Corrosive. Contact may severely irritate skin, eyes, and mucous membranes. Used to make other chemicals.",CHEMBL3183011,,
+[Cl][C][C][=C][C][=C][C][=N][Ring1][=Branch1],ClCc1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJWIMFZLESWFIM-UHFFFAOYSA-N,23393.0,This molecule is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium.,CHEMBL1620152,,
+[Cl][C][C][=C][C][=C][N][=C][Ring1][=Branch1],ClCc1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CNQCWYFDIQSALX-UHFFFAOYSA-N,,,CHEMBL3303788,,
+[C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][P][=Branch1][C][=O][=O],C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,LPQZKKCYTLCDGQ-WEDXCCLWSA-M,7048533.0,"This molecule is a penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is a conjugate base of a tazobactam.",,CC1(Cn2ccnn2)C(C(=O)[O-])N2C(=O)CC2S1(=O)=O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,VVOIQBFMTVCINR-WWMZEODYSA-N,11876263.0,This molecule is a pivalate ester and a mineralocorticoid. It is functionally related to a corticosterone.,CHEMBL1200592,,
+[C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][N][C@H1][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,XUFXOAAUWZOOIT-SXARVLRPSA-N,444254.0,This molecule is a glycoside and an amino cyclitol.,CHEMBL181568,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,
+[C][/C][=C][\C@H1][C][=C][Branch1][C][C][C][C@][Ring1][#Branch1][Branch1][C][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring1][#C],C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZRJBHWIHUMBLCN-YQEJDHNASA-N,854026.0,"This molecule is a sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It is also an effective inhibitor of acetylcholinesterase and has attracted interest as a therapeutic candidate for Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, a plant metabolite and a nootropic agent. It is a sesquiterpene alkaloid, a pyridone, a primary amino compound and an organic heterotricyclic compound. It is a conjugate base of a huperzine A(1+).",CHEMBL395280,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=N][/C][=C][\C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][Cl][=C][Ring2][Ring1][#Branch1],COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,,,ZDPINFKDQWCRTF-FPLPWBNLSA-N,,,CHEMBL3302617,,
+[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],COc1cc(C)ccc1C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LSQXNMXDFRRDSJ-UHFFFAOYSA-N,14104.0,This molecule is a monoterpenoid.,CHEMBL2424841,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCCC1CCC(=O)O1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLSVVMPLPMNWBH-UHFFFAOYSA-N,7742.0,"This molecule is a lactone., This molecule is a natural product found in Polygala senega, Mangifera indica, and other organisms with data available., This molecule is found in alcoholic beverages. This molecule is present in papaya, peach, pineapple, mango, nectarine, cape gooseberry, asparagus, licorice, black tea, wines and canned beef.",CHEMBL365316,,
+[O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CCCc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,YGCZTXZTJXYWCO-UHFFFAOYSA-N,7707.0,This molecule is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It is functionally related to a benzene.,CHEMBL440161,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][C][=C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IWXNYAIICFKCTM-UHFFFAOYSA-N,,,CHEMBL436559,,
+[O][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl],O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,MEZRZVWPLXVLSO-WMZOPIPTSA-N,11998345.0,"cid is 11998345,compound_name is 2-chloro-N-[phenyl(piperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide,cid_paras is 11998345,Molecular_Weight is 396.8,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 396.1216254,Monoisotopic_Mass is 396.1216254,Topological_Polar_Surface_Area is 41.1,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 496,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1739063,,322933.0
+[C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CC1CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GAEKPEKOJKCEMS-UHFFFAOYSA-N,7921.0,"This molecule is a clear, colorless, mobile liquid. pH (anhydrous): 7.0. pH (10% solution in distilled water): 4.2. (NTP, 1992), This molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. It has a role as a flavouring agent and a human xenobiotic metabolite., This molecule is a natural product found in Coffea arabica, Vitis vinifera, and other organisms with data available.",CHEMBL195593,,116150.0
+[N][#C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O],N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGJUIPDUBHWZPV-SGTAVMJGSA-N,11243969.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a member of adamantanes, a nitrile, an azabicycloalkane, a tertiary alcohol and a monocarboxylic acid amide.",CHEMBL385517,,
+[C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],CC1CC(O)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BRRVXFOKWJKTGG-UHFFFAOYSA-N,8298.0,This molecule is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol.,CHEMBL3186608,,
+[N][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],NC(=O)NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OHJMTUPIZMNBFR-UHFFFAOYSA-N,7913.0,This molecule is a member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.,CHEMBL1889026,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][O],CC(C)CC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVYWICLMDOOCFB-UHFFFAOYSA-N,7910.0,"This molecule appears as a clear colorless liquid. Flash point 120 °F. Less dense than water. Vapors heavier than air., This molecule is a natural product found in Eucalyptus loxophleba and Cinnamomum camphora with data available.",CHEMBL448896,,
+[C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1],CC1COC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUOJZAUFBMNUDX-UHFFFAOYSA-N,7924.0,This molecule is a natural product found in Solanum lycopersicum with data available.,CHEMBL1733973,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O],CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,HGBLNBBNRORJKI-WCABBAIRSA-N,19003.0,This molecule is a penicillin. It has a role as an antibacterial drug.,CHEMBL1200356,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][=Branch2][=C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,,,,,,,,1.0,,,,,GVOUFPWUYJWQSK-UHFFFAOYSA-N,2898.0,This molecule is an organic molecular entity.,CHEMBL141305,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][S][Ring1][#C][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BKYKPTRYDKTTJY-UHFFFAOYSA-N,2904.0,This molecule is a benzothiadiazine.,CHEMBL1373254,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2],COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,ADEBPBSSDYVVLD-UHFFFAOYSA-N,3152.0,This molecule is an oral acetylcholinesterase inhibitor used for therapy of Alzheimer disease. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and has only rarely been implicated as a cause of clinically apparent liver injury.,CHEMBL502,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC(C)NCC(O)c1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SSMSBSWKLKKXGG-UHFFFAOYSA-N,2810.0,"This molecule is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of monochlorobenzenes, a member of ethanolamines and a secondary amino compound.",CHEMBL1902627,,336893.0
+[C][C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][=C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][NH1][N][Ring2][Ring1][#C][Ring2][Ring1][O].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,KRRAUGJKMHOFMD-UHFFFAOYSA-N,,,CHEMBL1874590,,
+[C][C@H1][C][O][C][=C][Branch1][=Branch2][C][Branch1][C][N][C][C][Ring1][Ring2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch2],C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XAGMUUZPGZWTRP-ZETCQYMHSA-N,65957.0,This molecule is a member of quinolines.,CHEMBL240163,,
+[C][N][C][C][C][C][N][Branch2][Ring2][=Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][O][C][C][Ring2][Ring1][#Branch2],CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MGQLHRYJBWGORO-UHFFFAOYSA-N,5282515.0,This molecule is a member of quinolines and a quinolone antibiotic.,CHEMBL1210954,,
+[C][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][#Branch2][C][C][C][Ring1][Ring1],Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,,,,,,,,,,0.0,,,AIJTTZAVMXIJGM-UHFFFAOYSA-N,72474.0,"This molecule is a member of quinolines, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL583,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][O][C],COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QQQIECGTIMUVDS-UHFFFAOYSA-N,3792.0,This molecule is a member of benzamides.,CHEMBL2107457,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C],CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,1.0,,MQHLMHIZUIDKOO-AYHJJNSGSA-N,54260.0,"This molecule is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+).",CHEMBL489411,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring2],CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,,OGQICQVSFDPSEI-UHFFFAOYSA-N,5381.0,"This molecule is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thiochromane, a member of pyridines, an acetylenic compound and an ethyl ester. It is functionally related to a tazarotenic acid.",CHEMBL1657,,
+[C][=C][O][C][C][C][C][O],C=COCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMBNQNDUEFFFNZ-UHFFFAOYSA-N,,,CHEMBL3182123,,
+[N][C][C][=Branch1][C][=O][O],NCC(=O)O,,,,,,,,0.0,,0.0,,,DHMQDGOQFOQNFH-UHFFFAOYSA-N,5257127.0,"CID is 5257127,compound_name is 2-Azaniumylacetate,cid_paras is 5257127,Molecular_Weight is 75.07,XLogP3 is -2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 75.032028402,Monoisotopic_Mass is 75.032028402,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is 0,Complexity is 37.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 262,""Unit"":""dec°C"",Solubility is 249000,""Unit"":""mg/L(at25°C)""",CHEMBL773,,
+[O][C][C][C][O][Ring1][Ring1],OCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CTKINSOISVBQLD-UHFFFAOYSA-N,11164.0,"This molecule is an odorless clear colorless liquid. (NTP, 1992), This molecule is an epoxide and a primary alcohol. It is functionally related to a 1,2-epoxypropane., This molecule is slightly viscous, colorless and odorless liquid cyclic ether. This molecule is used as a stabilizer for natural oils and vinyl polymers, as an alkylating agent, a sterilant, a demulsifier, a dye-leveling agent and it is also used as an intermediate in the synthesis of glycerol, glycidyl ethers and amines. Exposure to This molecule irritates the skin, eyes, and mucous membranes and depresses the central nervous system in humans. This molecule induces mutations in human lymphocytes and is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is an organic compound that contains both epoxide and alcohol functional groups. Being bifunctional, it has a variety of industrial uses. The compound is a slightly viscous liquid that is slightly unstable and is not often encountered in pure form. This molecule is an irritant of the skin, eyes, mucous membranes, and upper respiratory tract. Exposure to glycidol may also cause central nervous system depression, followed by central nervous system stimulation.",CHEMBL1530150,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSIFPSYPOVKYCO-UHFFFAOYSA-N,8698.0,"This molecule is a benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has a role as an antimicrobial food preservative, a fragrance and a plant metabolite.",CHEMBL1868953,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Cc1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DMEDNTFWIHCBRK-UHFFFAOYSA-N,,,CHEMBL3182206,,
+[C][C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1],CCC1COC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZXUZKXVROWEIF-UHFFFAOYSA-N,107282.0,"CID is 107282,compound_name is 4-Ethyl-1,3-dioxolan-2-one,cid_paras is 107282,Molecular_Weight is 116.11,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 116.047344113,Monoisotopic_Mass is 116.047344113,Topological_Polar_Surface_Area is 35.5,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 99.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",,CCC1COC(=O)O1,
+[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][N][C][C][=N][C][C][N][Ring1][Branch1],Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WYWIFABBXFUGLM-UHFFFAOYSA-N,4636.0,"This molecule is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+).",CHEMBL762,,
+[C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDHQFKQIGNGIED-MRVPVSSYSA-N,7045767.0,This molecule is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It is functionally related to a carnitine. It is an enantiomer of an O-acetyl-D-carnitine.,CHEMBL1697733,,
+[C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][Branch1][C][C][C][O][C][C][Branch1][C][C][C],CC(C)COP(=O)(OCC(C)C)OCC(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HRKAMJBPFPHCSD-UHFFFAOYSA-N,31355.0,This molecule is a trialkyl phosphate.,CHEMBL1887508,,
+[O][=C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,YIOCIFXUGBYCJR-UHFFFAOYSA-N,6730.0,This molecule is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid.,CHEMBL1879491,,
+[N][=C][Branch1][C][N][N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2],N=C(N)NCCN1CCCCCCC1,,,,,,,,0.0,,0.0,,,ACGDKVXYNVEAGU-UHFFFAOYSA-N,3518.0,"This molecule is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It is functionally related to a guanidine. It derives from a hydride of an azocane.",CHEMBL765,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCOc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MOEFFSWKSMRFRQ-UHFFFAOYSA-N,66755.0,"This molecule is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 ℃), high-boiling (216-217 ℃) smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It is functionally related to a catechol.",CHEMBL225436,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2],CC(C)c1ccc(O)c(C(C)C)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,,KEUMBYCOWGLRBQ-UHFFFAOYSA-N,,,CHEMBL29799,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(=O)OCCOc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MJTPMXWJHPOWGH-UHFFFAOYSA-N,61005.0,This molecule is an aromatic ether.,CHEMBL3182892,,
+[C][=C][Branch1][C][C][C@H1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O],C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,VLSMHEGGTFMBBZ-OOZYFLPDSA-N,10255.0,"This molecule is a dicarboxylic acid, a pyrrolidinecarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an antinematodal drug and an excitatory amino acid agonist. It is a conjugate acid of a kainate(1-).",CHEMBL275040,,4276.0
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][Ring1][#C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C1c2ccccc2-c2n[nH]c3cccc1c23,0.0,0.0,,,0.0,,0.0,,0.0,,1.0,1.0,ACPOUJIDANTYHO-UHFFFAOYSA-N,8515.0,"This molecule is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor, a geroprotector and an antineoplastic agent. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone.",CHEMBL7064,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CTQNGGLPUBDAKN-UHFFFAOYSA-N,7237.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene substituted by methyl groups at positions 1 and 2., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents. It is a isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. This molecule is largely used in the production of phthalic anhydride, and is generally extracted by distillation from a mixed xylene stream in a plant primarily designed for p-xylene production. Contrary to popular belief, a series of switch condensers is required, and not a complicated setup of distillation columns that never work (L938, T10, L165). It can cause irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL45005,,22295.0
+[C][N][Branch1][C][C][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,SOYKEARSMXGVTM-HNNXBMFYSA-N,33036.0,This molecule is a chlorphenamine. It is an enantiomer of a levochlorpheniramine.,CHEMBL1201353,,
+[C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=C][O][C@H1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,BDNFQGRSKSQXRI-DEOSSOPVSA-N,3086618.0,This molecule is a diarylmethane.,CHEMBL2365721,,
+[O][C][C@H1][O][C@@H1][Branch1][#C][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O],OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,,,,,,,0.0,,0.0,,,ILRCGYURZSFMEG-RKQHYHRCSA-N,159278.0,This molecule is a glycoside.,CHEMBL465208,,185607.0
+[C][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,0.0,0.0,,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,KHPKQFYUPIUARC-UHFFFAOYSA-N,151166.0,"This molecule is an amino acid that is phenylacetic acid which is substituted at position 2 by the nitrogen of 2-chloro-6-fluoroaniline and at position 5 by a methyl group. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is an organofluorine compound, an organochlorine compound, an amino acid, a secondary amino compound and a monocarboxylic acid.",CHEMBL404108,,
+[C][C@@H1][Branch2][Ring1][#Branch1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVMQESMQSYOVGV-OAHLLOKOSA-N,6604866.0,This molecule is an indene.,CHEMBL1493369,,284900.0
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1],CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SJYFDORQYYEJLB-UHFFFAOYSA-N,193949.0,This molecule is an isopropyl ester and an indolyl carboxylate ester.,CHEMBL1742440,,
+[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S],CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWJQQASJVVAXKL-UHFFFAOYSA-N,66638.0,This molecule is an organosulfur compound and a sulfonic acid derivative.,CHEMBL3088000,,397579.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=Branch1][O][=N][O][C][C][O][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UKSLKNUCVPZQCQ-UHFFFAOYSA-N,91747.0,This molecule is an organochlorine compound.,CHEMBL3185597,,
+[C][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,VMZVBRIIHDRYGK-UHFFFAOYSA-N,,,CHEMBL1528970,,
+[C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],CC1CC(=O)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,POSWICCRDBKBMH-UHFFFAOYSA-N,6999941.0,"cid is 6999941,compound_name is 3,5,5-Trimethyl cyclohexanone,cid_paras is 6999941,Molecular_Weight is 140.22,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 140.120115130,Monoisotopic_Mass is 140.120115130,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 147,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186483,,
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][S],CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,,1.0,WONHLSYSHMRRGO-UHFFFAOYSA-N,,,CHEMBL1366879,,252471.0
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,SJEBAWHUJDUKQK-UHFFFAOYSA-N,,,CHEMBL42355,,20738.0
+[C][C][Branch1][C][C][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,CDBAMNGURPMUTG-UHFFFAOYSA-N,,,CHEMBL3185065,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Ring1][N][O],CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,0.0,,0.0,,0.0,0.0,,1.0,0.0,,1.0,,CZNRFEXEPBITDS-UHFFFAOYSA-N,,,CHEMBL594135,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DABQKEQFLJIRHU-UHFFFAOYSA-N,111032.0,This molecule is an enoate ester.,CHEMBL3186116,,
+[C][N][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][C@H1][O][C@@H1][Ring2][Ring1][Ring2][Ring1][Ring1],CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,STECJAGHUSJQJN-FWXGHANASA-N,,,CHEMBL569713,,
+[C][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],C=CCc1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMQAAUBTXCXRIC-UHFFFAOYSA-N,5144.0,This molecule appears as clear colorless or slightly yellow liquid with the odor of sassafras. Denser than water (density 1.09 g / cm3) and insoluble in water. Hence sinks in water. Obtained from oil of sassafras or oil of camphor.,CHEMBL242273,,143905.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2],CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDAUXUAQIAJITI-UHFFFAOYSA-N,2083.0,"This molecule is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.",CHEMBL714,,
+[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=N][/N][=N][/C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NCEXYHBECQHGNR-QZQOTICOSA-N,5339.0,"This molecule appears as odorless yellow or brownish-yellow to orange powder. Tasteless. (NTP, 1992)  It is a sulfa drug used as an antibiotic.",CHEMBL421,,
+[O][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],O=C1NS(=O)(=O)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVHZOJJKTDOEJC-UHFFFAOYSA-N,5143.0,"This molecule appears as white crystals. Odorless or faintly aromatic odor. Sweet taste. (NTP, 1992)",CHEMBL310671,,
+[O][=C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],O=C1[N-]S(=O)(=O)c2ccccc21,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVHZOJJKTDOEJC-UHFFFAOYSA-M,3665684.0,"cid is 3665684,compound_name is 3-Oxo-1,2-benzisothiazol-2-ide 1,1-dioxide,cid_paras is 3665684,Molecular_Weight is 182.18,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 181.99118916,Monoisotopic_Mass is 181.99118916,Topological_Polar_Surface_Area is 77.9,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 314,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1[N-]S(=O)(=O)c2ccccc21,
+[C][=C][C][C][C][C][C][C][C][C][C][C][C][C],C=CCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HFDVRLIODXPAHB-UHFFFAOYSA-N,14260.0,"Watery liquid; colorless; mild pleasant odor. Floats on water. (USCG, 1999)",CHEMBL1892257,,
+[C][N][Branch1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WRCHFMBCVFFYEQ-UHFFFAOYSA-N,2795.0,"This molecule is a diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has a role as an antitussive. It is a diarylmethane and a tertiary amino compound. It is a conjugate base of a clofedanol(1+).",CHEMBL1201313,,
+[N][C][=Branch1][C][=O][O-1],NC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KXDHJXZQYSOELW-UHFFFAOYSA-M,276.0,This molecule is an amino-acid anion. It is a conjugate base of a carbamic acid.,,NC(=O)[O-],
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O],CC(C)(CO)COC(=O)C(C)(C)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SZCWBURCISJFEZ-UHFFFAOYSA-N,,,CHEMBL3187512,,
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1],CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,,,,,,,,,,1.0,,,XIURVHNZVLADCM-IUODEOHRSA-N,6024.0,"This molecule is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-).",CHEMBL617,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,,,,,,,,,,0.0,,,ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,27447.0,"This molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).",CHEMBL1727,,
+[O][=C][Branch1][C][O][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XYXYXSKSTZAEJW-VIFPVBQESA-N,,,CHEMBL1222275,,227812.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)C=CC1=C(C)CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PSQYTAPXSHCGMF-UHFFFAOYSA-N,26955.0,"This molecule is a natural product found in Microcystis aeruginosa, Sideritis leucantha, and other organisms with data available.",CHEMBL3184146,,
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][N][C][C][Ring1][=Branch1],Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,JAUOIFJMECXRGI-UHFFFAOYSA-N,124087.0,"This molecule is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has a role as a H1-receptor antagonist, an anti-allergic agent, a cholinergic antagonist and a drug metabolite.",CHEMBL1172,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(Nc1ccccc1)c1ccccc1O,0.0,,1.0,,,,,1.0,0.0,,1.0,,WKEDVNSFRWHDNR-UHFFFAOYSA-N,6872.0,"This molecule is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.",CHEMBL82970,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C],CCOC(=O)c1ccccc1C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FLKPEMZONWLCSK-UHFFFAOYSA-N,6781.0,"This molecule is a colorless liquid that has a bitter, disagreeable taste. This synthetic substance is commonly used to make plastics more flexible. Products in which it is found include toothbrushes, automobile parts, tools, toys, and food packaging. This molecule can be released fairly easily from these products, as it is not part of the chain of chemicals (polymers) that makes up the plastic. This molecule is also used in cosmetics, insecticides, and aspirin.",CHEMBL388558,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)c1ccccc1C(=O)OCCCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DOIRQSBPFJWKBE-UHFFFAOYSA-N,3026.0,"This molecule is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. This molecule is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel.",CHEMBL272485,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,0.0,,,,,,,,0.0,0.0,,1.0,ZEFMBAFMCSYJOO-UHFFFAOYSA-N,,,CHEMBL1878174,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],NC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXBFMLJZNCDSMP-UHFFFAOYSA-N,6942.0,This molecule is a natural product found in Streptomyces with data available.,CHEMBL43175,,
+[N][C][=C][C][=C][Branch1][O][/N][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][#C],Nc1ccc(/N=N\c2ccccc2)c(N)c1,0.0,,1.0,,1.0,0.0,,1.0,1.0,0.0,1.0,0.0,IWRVPXDHSLTIOC-NXVVXOECSA-N,10317.0,This molecule is a member of azobenzenes.,CHEMBL1623562,,
+[C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][Ring1][C],CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,QSAVEGSLJISCDF-UHFFFAOYSA-N,7534.0,This molecule is a member of piperidines.,CHEMBL1618660,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)[nH]c1cnccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,AIFRHYZBTHREPW-UHFFFAOYSA-N,64961.0,"This molecule is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a member of beta-carbolines and a mancude organic heterotricyclic parent.",CHEMBL275224,,3753.0
+[C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch1][C],C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,1.0,0.0,,1.0,1.0,,,,,0.0,0.0,IMONTRJLAWHYGT-ZCPXKWAGSA-N,5832.0,"This molecule is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It is functionally related to a norethisterone.",CHEMBL1201146,,225152.0
+[O][=C][Branch1][#C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OOC(=O)c1ccccc1)c1ccccc1,,,,,,,,0.0,,0.0,,,OMPJBNCRMGITSC-UHFFFAOYSA-N,7187.0,"This molecule appears as odorless white powder or granules. Sinks in water. (USCG, 1999)",CHEMBL1200370,,
+[N][C][=Branch1][C][=O][N][=N][C][Branch1][C][N][=O],NC(=O)N=NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XOZUGNYVDXMRKW-UHFFFAOYSA-N,,,CHEMBL3183489,,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][N][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][P],COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,KAEZRSFWWCTVNP-UHFFFAOYSA-N,15277.0,"This molecule appears as yellow monoclinic needles (in alcohol) or bright yellow crystals. (NTP, 1992)",CHEMBL1731369,,
+[O-1][N+1][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[O-][N+](=Nc1ccccc1)c1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,GAUZCKBSTZFWCT-UHFFFAOYSA-N,10316.0,"This molecule appears as bright yellow crystals or yellowish-brown solid. (NTP, 1992)",CHEMBL2356614,,
+[C][C][C@@H1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][S][=O][C@@H1][Branch1][C][C][O],CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC1=O)[C@@H](C)O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,BSSIRFLGSWHWDE-NHYGBIDUSA-I,46224600.0,This molecule is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A.,,CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)[O-])NC1=O)C(C)O,
+[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl],ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWNKSTSCBHKHTB-UHFFFAOYSA-N,6901.0,"This molecule is a colorless liquid with a turpentine-like odor. It is also called perchlorobutadiene. This molecule is not found naturally in the environment. It is formed when other chemicals are made. Most hexachlorobutadiene used commercially in the United States is imported from Germany. It is mainly used to make rubber compounds. It is also used as a solvent, and to make lubricants, in gyroscopes, as a heat transfer liquid, and as a hydraulic fluid.",CHEMBL389950,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CKAPSXZOOQJIBF-UHFFFAOYSA-N,8370.0,"This molecule was widely used as a pesticide to protect the seeds of onions and sorghum, wheat, and other grains against fungus until 1965. It was also used to make fireworks, ammunition, and synthetic rubber. Currently, there are no commercial uses of hexachlorobenzene in the United States. This molecule is a white crystalline solid that is not very soluble in water. It does not occur naturally in the environment. It is formed as a by-product while making other chemicals, in the waste streams of chloralkali and wood-preserving plants, and when burning municipal waste.",CHEMBL228514,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=O],CCOC(=O)CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XYIBRDXRRQCHLP-UHFFFAOYSA-N,8868.0,"This molecule appears as a colorless liquid with a fruity odor. Flash point 185 °F. Boiling point 365 °F. May cause adverse health effects if ingested or inhaled. May irritate to skin, eyes and mucous membranes. Used in organic synthesis and in lacquers and paints., This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite. It is functionally related to an acetoacetic acid., This molecule is a natural product found in Mangifera indica with data available.",CHEMBL169176,,
+[C][C][C][C][N][C][C][C][Ring1][Branch2],C1CCCNCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QXNDZONIWRINJR-UHFFFAOYSA-N,14276.0,"This molecule is a saturated organic heteromonocyclic parent, a member of azocanes and an azacycloalkane.",CHEMBL3186488,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ROPXFXOUUANXRR-YPKPFQOOSA-N,,,CHEMBL1881816,,
+[Cl][C@H1][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@H1][Ring1][#Branch2][Cl],Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JLYXXMFPNIAWKQ-GNIYUCBRSA-N,727.0,"This molecule is a manufactured chemical that exists in eight chemical forms called isomers. One of these forms, gamma-HCH (or γ-HCH, commonly called lindane) is produced and used as an insecticide on fruit, vegetables, and forest crops. It is a white solid that may evaporate into the air as a colorless vapor with a slightly musty odor. It is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. Lindane has not been produced in the United States since 1976, but is imported for insecticide use. Technical-grade HCH was used as an insecticide in the United States and typically contained 10-15% gamma-HCH as well as the alpha (α), beta (β), delta (δ), and epsilon (ε) forms of HCH. Virtually all the insecticidal properties resided in gamma-HCH. Technical-grade HCH has not been produced or used in the United States in over 20 years.",CHEMBL15891,,
+[C][C][Branch1][C][C][Branch1][C][O][C][#C][C][Branch1][C][C][Branch1][C][C][O],CC(C)(O)C#CC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IHJUECRFYCQBMW-UHFFFAOYSA-N,,,CHEMBL3188902,,
+[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Mg+2],CC(=O)[O-].CC(=O)[O-].[Mg+2],0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,UEGPKNKPLBYCNK-UHFFFAOYSA-L,8896.0,This molecule is the magnesium salt of acetic acid. It is functionally related to an acetic acid.,CHEMBL1200691,,
+[O][=C][Branch1][C][O][C][N][C][C][=Branch1][C][=O][O],O=C(O)CNCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBZBKCUXIYYUSX-UHFFFAOYSA-N,8897.0,"This molecule is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate.",CHEMBL461164,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,WIBFFTLQMKKBLZ-SEYXRHQNSA-N,5354342.0,This molecule is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It is functionally related to a butan-1-ol and an oleic acid.,CHEMBL3183174,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClC(Cl)(Cl)C(Cl)(Cl)Cl,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHHHONWQHHHLTI-UHFFFAOYSA-N,6214.0,"This molecule is a colorless solid that gradually evaporates when it is exposed to air. It is also called HCE, perchloroethane, and carbon hexachloride. Its vapors smell like camphor. In the United States, about half of the hexachloroethane is used by the military for smoke-producing devices. It is also used to remove air bubbles in melted aluminum. This molecule may be present as an ingredient in some fungicides, insecticides, lubricants, and plastics. This molecule does not occur naturally in the environment. It is no longer made in the United States, but it is formed as a by-product in the production of some chemicals. Some hexachloroethane can be formed by incinerators when materials containing chlorinated hydrocarbons are burned. This molecule itself does not catch fire easily. Some hexachloroethane can also be formed when chlorine reacts with carbon compounds in drinking water.",CHEMBL160929,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,0.0,0.0,0.0,1.0,0.0,0.0,,,,1.0,,,VUNCWTMEJYMOOR-UHFFFAOYSA-N,6478.0,"This molecule is a manufactured chemical that does not occur naturally. It is a light, lemon-yellow liquid that has a sharp musty odor. It easily evaporates into the air; the vapor looks like a blue haze. This molecule is used in the manufacture of certain pesticides. Most of the This molecule in the environment results from releases during its production and disposal. It is also used to make flame retardants, resins that won't burn, shock-proof plastics, esters, ketones, fluorocarbons, and dyes.",CHEMBL1526721,,293380.0
+[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,OBWGMKKHCLHVIE-UHFFFAOYSA-N,49381.0,This molecule is a benzazepine.,CHEMBL63756,,35491.0
+[C][=C][C][C][C][=Branch1][C][=O][O],C=CCCC(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HVAMZGADVCBITI-UHFFFAOYSA-N,61138.0,This molecule is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate.,CHEMBL3185583,,406494.0
+[C][N][=C][=O],CN=C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HAMGRBXTJNITHG-UHFFFAOYSA-N,12228.0,"This molecule is a colorless highly flammable liquid that evaporates quickly when exposed to the air. It has a sharp, strong odor. This molecule is used in the production of pesticides, polyurethane foam, and plastics.",CHEMBL1608558,,
+[Na][I],[Na]I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVAUCKIRQBBSSJ-UHFFFAOYSA-M,5238.0,This molecule is a metal iodide salt with a Na(+) counterion. It is an inorganic sodium salt and an iodide salt.,CHEMBL1644695,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[N+](C)(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YOUGRGFIHBUKRS-UHFFFAOYSA-N,5964.0,This molecule is a natural product found in Ganoderma lucidum with data available.,CHEMBL1616857,,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2],COc1cccc(C=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WMPDAIZRQDCGFH-UHFFFAOYSA-N,11569.0,This molecule is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.,CHEMBL22585,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],C[N+](C)(C)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWIUHFFTVRNATP-UHFFFAOYSA-O,248.0,These molecules is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.,CHEMBL95889,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl],Cc1ccccc1CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VQRBXYBBGHOGFT-UHFFFAOYSA-N,11093.0,"This molecule appears as a colorless to pale-yellow colored liquid with a pungent odor. Insoluble in water. Slightly denser than water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL3183322,,
+[C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O],CCC(C)c1cccc(C(C)CC)c1O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,FHTGJZOULSYEOB-UHFFFAOYSA-N,21685.0,This molecule is a natural product found in Senna italica with data available.,CHEMBL416393,,
+[C][C][C][C][N+1][Branch1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCC[N+](C)(CCCC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HJHUXWBTVVFLQI-UHFFFAOYSA-N,,,CHEMBL2074726,,
+[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,PJVWKTKQMONHTI-UHFFFAOYSA-N,54678486.0,"This molecule is an odorless and colorless solid. Used as a rodenticide for Norway rats and for house mice. (EPA, 1998)",CHEMBL1464,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][Ring1][Branch2],CN1[C@H]2CC[C@@H]1C[C@H](O)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CYHOMWAPJJPNMW-JIGDXULJSA-N,,,CHEMBL113555,CN1C2CCC1CC(O)C2,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],O=C1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,,1.0,,0.0,0.0,0.0,0.0,,0.0,BMVWCPGVLSILMU-UHFFFAOYSA-N,10798497.0,"cid is 10798497,compound_name is CID 10798497,cid_paras is 10798497,Molecular_Weight is 210.25,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 210.09205699,Monoisotopic_Mass is 210.09205699,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 245,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1905787,,
+[N][=C][Branch1][C][N][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,MQQNFDZXWVTQEH-UHFFFAOYSA-N,4413.0,This molecule is a member of benzoic acids and a member of guanidines.,CHEMBL273264,,
+[Br][C][C][C][C][C][Br],BrCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBODDUNKEPPBKW-UHFFFAOYSA-N,,,CHEMBL3182198,,
+[N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],NCCc1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DZGWFCGJZKJUFP-UHFFFAOYSA-N,5610.0,"This molecule is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.",CHEMBL11608,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C@@H1][Ring1][O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][=N][C],CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,1.0,,0.0,,,0.0,0.0,,0.0,,1.0,0.0,LUKZNWIVRBCLON-GXOBDPJESA-N,6918155.0,This molecule is an organic molecular entity.,CHEMBL2040682,,
+[C][C@@H1][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][#C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][O],C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,FSBUXLDOLNLABB-ISAKITKMSA-N,5281771.0,This molecule is an oligosaccharide.,CHEMBL510539,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,0.0,,0.0,,,0.0,,,,,1.0,,YXUPZGKORWTXID-UHFFFAOYSA-N,3149.0,This molecule is an aromatic ether.,CHEMBL1187011,,
+[N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],NCC(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QHGUCRYDKWKLMG-UHFFFAOYSA-N,4581.0,"This molecule is a member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has a role as a neurotransmitter. It is a member of phenylethanolamines and a member of tyramines. It is a conjugate base of an octopaminium.",CHEMBL53929,,
+[O][=C][N][N][C][=O],O=CNNC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POVXOWVFLAAVBH-UHFFFAOYSA-N,,,CHEMBL3185965,,
+[C][C][N][C][=Branch1][C][=S][N][C][C],CCNC(=S)NCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FLVIGYVXZHLUHP-UHFFFAOYSA-N,2735009.0,"Buff solid or white powder. (NTP, 1992)",CHEMBL1611590,,
+[C][C][/C][=Branch1][P][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,1.0,1.0,1.0,RGLYKWWBQGJZGM-ISLYRVAYSA-N,448537.0,"This molecule is an odorless tasteless white crystalline powder. (NTP, 1992)",CHEMBL411,,
+[C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C],CCOC(=O)/C=C\C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IEPRKVQEAMIZSS-WAYWQWQTSA-N,5271566.0,"This molecule is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10℃) with boiling point 220℃ at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It is functionally related to an ethanol.",CHEMBL2037000,,
+[C][C][N][Branch1][Ring1][C][=O][C][C],CCN(C=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUAKHGWARZSWIH-UHFFFAOYSA-N,12051.0,This molecule is a carboxamide.,CHEMBL3186600,,
+[O][C][C][O][C][C][O],OCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTHSVFCYNBDYFN-UHFFFAOYSA-N,8117.0,"This molecule appears as a colorless liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals., This molecule is a hydroxyether.",CHEMBL1235226,,
+[C][C][Branch1][C][C][Branch1][C][C][S],CC(C)(C)S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WMXCDAVJEZZYLT-UHFFFAOYSA-N,6387.0,"This molecule is a foul-smelling organosulfur compound which is a colorless, clear liquid at ambient temperatures. It is primarily used as an odorant for natural gas, and it has an odor threshold of less than 0.33 ppb. Non-toxic at the very low concentrations used in natural gas, but the smell can cause nausea at concentrations as low as 2-3 ppm. The pure chemical is highly flammable and may cause skin and eye irritation upon direct exposure.",CHEMBL3182458,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCOC(=O)c1ccc(O)cc1,0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,QELSKZZBTMNZEB-UHFFFAOYSA-N,7175.0,"This molecule appears as colorless crystals or white powder or chunky white solid. Melting point 95-98 °C. Odorless or faint aromatic odor. Low toxicity, Tasteless (numbs the tongue). pH: 6.5-7.0 (slightly acidic) in solution.",CHEMBL194014,,
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(OCc1ccccc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,1.0,1.0,,0.0,MOZDKDIOPSPTBH-UHFFFAOYSA-N,7180.0,This molecule is a benzoate ester and a benzyl ester.,CHEMBL447861,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCC(CC)COC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,,1.0,,VTIMKVIDORQQFA-UHFFFAOYSA-N,107377.0,This molecule is a benzoate ester.,CHEMBL3183756,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],CC(=O)c1ccc(Cl)c(Cl)c1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,BXJZZJYNVIDEKG-UHFFFAOYSA-N,26132.0,"This molecule is a dark gold-colored solid. (NTP, 1992)",CHEMBL1870723,,
+[C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCOC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,ZTJORNVITHUQJA-UHFFFAOYSA-N,14138.0,This molecule is a benzoate ester.,CHEMBL3186719,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C],CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,MGWAVDBGNNKXQV-UHFFFAOYSA-N,6782.0,This molecule is an oily colorless liquid with a slight ester odor. Denser than water. Insoluble in water. Low toxicity.,CHEMBL1370662,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HBGGXOJOCNVPFY-UHFFFAOYSA-N,590836.0,"This molecule is an oily colorless liquid with a slight ester odor. Denser than water. Insoluble in water. (USCG, 1999)",CHEMBL1905899,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C=Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBEBGUQPQBELIU-UHFFFAOYSA-N,7649.0,"This molecule is a natural product found in Origanum syriacum, Hedychium spicatum, and other organisms with data available.",CHEMBL3182745,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],COC(=O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LXCFILQKKLGQFO-UHFFFAOYSA-N,7456.0,"This molecule is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.",CHEMBL325372,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUVBSKCKDOMJSU-UHFFFAOYSA-N,8434.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.",CHEMBL15841,,
+[N][C][C][C][=C][N][=C][NH1][Ring1][Branch1],NCCc1cnc[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NTYJJOPFIAHURM-UHFFFAOYSA-N,774.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is an aralkylamino compound and a member of imidazoles. It is a conjugate base of a histaminium.",CHEMBL90,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCC/C=C\CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,445639.0,"This molecule is a colorless to pale yellow liquid with a mild odor. Floats on water. (USCG, 1999)",CHEMBL8659,,1569.0
+[C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O],CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UYXAWHWODHRRMR-UHFFFAOYSA-N,3608.0,This molecule is a member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. It is functionally related to a barbituric acid.,CHEMBL7728,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][N+1][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NSILVESQCSUIAJ-UHFFFAOYSA-M,101587.0,"This molecule is a member of phenylethanolamines, an ethanolamine sulfate salt and a piperazinium salt.",CHEMBL1626570,,
+[C][C][C][C][C][C][C][C][N][S][C][=C][C][Ring1][Branch1][=O],CCCCCCCCn1sccc1=O,0.0,0.0,0.0,,,,,,0.0,1.0,1.0,1.0,JPMIIZHYYWMHDT-UHFFFAOYSA-N,33528.0,This molecule is a clear dark amber liquid. Used as a fungicide.,CHEMBL1562104,,
+[C][=C][C][C][C][C][C][C],C=CCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,KWKAKUADMBZCLK-UHFFFAOYSA-N,8125.0,"This molecule appears as a colorless liquid. Flash point 70 °F. Insoluble in water and less dense (at about 6 lb / gal) than water. Hence floats on water. Vapors are heavier than air and may settle in depressions. Reported to biodegrade very slowly. Used in organic synthesis, surfactants, and plasticizers.",CHEMBL1376677,,
+[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CCCCCCCCOc1ccc(C(=O)O)cc1,0.0,0.0,,,0.0,0.0,,,0.0,,1.0,,IALWCYFULVHLEC-UHFFFAOYSA-N,17231.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1328156,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][O],CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,0.0,1.0,1.0,,,0.0,,,0.0,0.0,,1.0,MFZWMTSUNYWVBU-UHFFFAOYSA-N,3634.0,"This molecule is an odorless canary yellow to yellow-orange crystalline powder. Bitter taste. (NTP, 1992)",CHEMBL22077,,
+[O][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1],O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,1.0,XHCADAYNFIFUHF-TVKJYDDYSA-N,5281417.0,This molecule is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It is functionally related to an esculetin.,CHEMBL482581,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][C][N][Ring1][Branch1],c1ccc2c(c1)CCCC2C1=NCCN1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BYJAVTDNIXVSPW-UHFFFAOYSA-N,5419.0,This molecule is a member of imidazolines and a carboxamidine. It has a role as a sympathomimetic agent and a nasal decongestant. It is a conjugate base of a tetryzoline(1+).,CHEMBL1266,,
+[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0.0,0.0,,,,0.0,0.0,,0.0,0.0,0.0,0.0,FUSNMLFNXJSCDI-UHFFFAOYSA-N,5510.0,"Crystals or white powder. (NTP, 1992)",CHEMBL83668,,
+[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,ZSCDBOWYZJWBIY-UHFFFAOYSA-N,5584.0,"This molecule is a tricyclic antidepressant used in the therapy of major (endogenous) as well as reactive (exogenous) depression. In clinical trials, trimipramine therapy was not associated with an increased rate of elevations in serum aminotransferase levels, and it has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL644,,
+[C][C][=C][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@@][Ring1][O][Branch1][C][C][C][=C][C][Ring1][S][=O],CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XJHDMGJURBVLLE-BOCCBSBMSA-N,221071.0,"This molecule is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.",CHEMBL259254,,
+[C][C@H1][C@H1][C@H1][Branch2][Ring2][Ring1][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][=Branch1][C][=O][C@@][Ring1][P][Ring2][Ring1][Ring2][C][O][C@][Ring2][Ring1][Branch2][C][C][C@@H1][Branch1][C][C][C][O][Ring1][#Branch1],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QOLRLLFJMZLYQJ-LOBDNJQFSA-N,91453.0,This molecule is a triterpenoid.,CHEMBL3185544,,
+[C][=C][C][=C][S][C][Branch1][O][S][S][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P],c1ccc2sc(SSN3CCOCC3)nc2c1,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,QRYFCNPYGUORTK-UHFFFAOYSA-N,,,CHEMBL3186081,,
+[N][#C][C][=N][N][Branch2][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl][C][Branch1][C][N][=C][Ring2][Ring1][C][S][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,3352.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.",CHEMBL101326,,58856.0
+[C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2],CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,RYAUSSKQMZRMAI-ALOPSCKCSA-N,93365.0,This molecule is an alkylbenzene.,CHEMBL372700,,113718.0
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,MKXKFYHWDHIYRV-UHFFFAOYSA-N,3397.0,"This molecule is a first generation, oral nonsteroidal antiandrogen that has been used widely in the therapy of prostate cancer. This molecule is frequently associated with minor serum aminotransferase elevations and has been linked to numerous cases of acute liver injury, which are frequently severe and can be fatal.",CHEMBL806,,
+[F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,0.0,,1.0,1.0,,0.0,,,,0.0,,,LQDARGUHUSPFNL-UHFFFAOYSA-N,80277.0,"This molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound.",CHEMBL2137654,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],CCOP(=O)(OCC)OP(=O)(OCC)OCC,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,IDCBOTIENDVCBQ-UHFFFAOYSA-N,7873.0,"This molecule is an organic phosphate pesticide which acts as an inhibitor of cholinesterase, and as such it is highly toxic by all routes of exposure. It is a water-white to amber liquid, depending on purity. This molecule is soluble in water and is slowly decomposed by water. It is toxic by inhalation and by skin absorption. It may be found as a liquid or as a dry mixture where the liquid is absorbed onto a dry carrier.",CHEMBL293787,,
+[O][=C][N][=C][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QSKVYHYMQQQAFS-UHFFFAOYSA-N,,,CHEMBL2106465,,
+[O][=C][N][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][N][Ring1][=Branch2],O=C1NC2NC(=O)NC2N1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VPVSTMAPERLKKM-UHFFFAOYSA-N,62347.0,This molecule is an azabicycloalkane and a member of ureas.,CHEMBL3182837,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GVGYEFKIHJTNQZ-RFQIPJPRSA-N,448223.0,"This molecule is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a marine xenobiotic metabolite, a plant metabolite and a human xenobiotic metabolite. It is a tropane alkaloid and a benzoate ester. It is functionally related to an ecgonine.",CHEMBL1231248,,
+[C][N@+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Branch1],C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZGSDGGRVFIYKKE-OXQOHEQNSA-N,72160.0,"This molecule is a member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is a member of thiophenes, a quaternary ammonium ion and a member of quinolizines.",CHEMBL4301292,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2,
+[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=N],CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,WBGKWQHBNHJJPZ-LECWWXJVSA-N,5311066.0,"This molecule is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.",CHEMBL1201109,,
+[C][C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring1][=C].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,HUZTYZBFZKRPFG-UHFFFAOYSA-N,,,CHEMBL1733174,,
+[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,SRIJFPBZWUFLFD-UHFFFAOYSA-N,68664.0,"CID is 68664,compound_name is Befuraline,cid_paras is 68664,Molecular_Weight is 320.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 320.152477885,Monoisotopic_Mass is 320.152477885,Topological_Polar_Surface_Area is 36.7,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 427.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1076256,,
+[C][C@H1][C][N][Branch2][Ring2][Branch2][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][Ring1][F][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][O],C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QIPQASLPWJVQMH-DTORHVGOSA-N,60605.0,This molecule is a fluoroquinolone antibiotic. It is marketed by Schering-Plough Animal Health and approved for certain infections in dogs.,CHEMBL295433,,
+[C][O][C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C],COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDBTVAXGKYIFHO-UHFFFAOYSA-N,21453.0,"This molecule is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen.",CHEMBL19633,,7450.0
+[C][=C][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][Branch1][C][C][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring2][Ring2][O],C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0.0,0.0,0.0,,,0.0,,,0.0,,,0.0,LLYYNOVSVPBRGV-MVNKZKPCSA-N,,,CHEMBL1688852,,
+[C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N+1][Ring1][=Branch2][O-1],Cc1cnc(C(=O)O)c[n+]1[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DJQOOSBJCLSSEY-UHFFFAOYSA-N,5310993.0,This molecule is a pyrazinecarboxylic acid.,CHEMBL345714,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S],O=C1c2ccccc2C(=O)c2cc(O)ccc21,0.0,,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,GCDBEYOJCZLKMC-UHFFFAOYSA-N,11796.0,This molecule is a monohydroxyanthraquinone.,CHEMBL446963,,
+[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=N],CCNc1nc(NC(C)(C)C)nc(SC)n1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,IROINLKCQGIITA-UHFFFAOYSA-N,13450.0,"This molecule is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.",CHEMBL1234490,,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2],CNC(=O)N(C)c1nnc(C(C)(C)C)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HBPDKDSFLXWOAE-UHFFFAOYSA-N,5383.0,This molecule appears as colorless odorless crystals. Non corrosive. Used as an herbicide.,CHEMBL1457493,,
+[C][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][N][Cl],Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBQCNZYJJMBDKY-UHFFFAOYSA-N,22188.0,This molecule appears as colorless crystals. Non corrosive. Used as an herbicide.,CHEMBL1901822,,
+[C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HZJKXKUJVSEEFU-UHFFFAOYSA-N,6336.0,This molecule is a light yellow solid used as a fungicide.,CHEMBL1904430,,
+[O][=C][Branch1][C][O-1][C][F],O=C([O-])CF,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEWYKACRFQMRMB-UHFFFAOYSA-M,5236.0,This molecule is a haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. It is functionally related to an acetate. It is a conjugate base of a fluoroacetic acid.,,O=C([O-])CF,
+[C][C][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O],CCCCOCC(C)OCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CUVLMZNMSPJDON-UHFFFAOYSA-N,,,CHEMBL3187219,,
+[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][Branch1][Ring1][C][C][Branch1][N][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][O][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,0.0,1.0,0.0,,,,1.0,1.0,1.0,,0.0,0.0,MTPIZGPBYCHTGQ-UHFFFAOYSA-N,,,CHEMBL1475714,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C],C=CC(=O)OCCCCCC(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DXPPIEDUBFUSEZ-UHFFFAOYSA-N,,,CHEMBL1877930,,
+[Cl][/C][=C][/Cl],Cl/C=C/Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KFUSEUYYWQURPO-OWOJBTEDSA-N,638186.0,This molecule is a clear colorless liquid with a pleasant odor. Flash point 43 °F.,CHEMBL157026,,
+[Cl][/C][=C][\Cl],Cl/C=C\Cl,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,KFUSEUYYWQURPO-UPHRSURJSA-N,643833.0,This molecule appears as a clear colorless liquid with an ether-like odor. Flash point 36-39 °F. Denser than water and insoluble in water. Vapors heavier than air. Used in the making of perfumes.,CHEMBL1441128,,
+[O][=C][Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C(O)CCCOc1ccc(Cl)cc1Cl,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YIVXMZJTEQBPQO-UHFFFAOYSA-N,1489.0,This molecule appears as colorless crystals. Slightly corrosive to iron. A chlorinated phenoxy herbicide. Soluble in organic solvents.,CHEMBL1892377,,
+[C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],C=Cc1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLBJTVDPSNHSKJ-UHFFFAOYSA-N,12161.0,"This molecule appears as a clear colorless liquid with an aromatic odor. Usually shipped with an inhibitor such as tert-butyl catechol added May polymerize if contaminated or subjected to heat. If polymerization takes place inside a closed container, the container may rupture violently. Vapors irritate the mucous membranes. Less dense than water and insoluble in water. Hence floats on water. Used in making plastics, especially as a monomer for polyesters.",CHEMBL3187064,,
+[O][C][C][Branch1][C][Cl][C][Cl],OCC(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZXCYIJGIGSDJQQ-UHFFFAOYSA-N,12018.0,"This molecule is a viscous colorless to amber liquid with an ethereal odor. (NTP, 1992)",CHEMBL1538584,,296437.0
+[O][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O],OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBAQFPQHRJAVAV-ULAWRXDQSA-N,441314.0,This molecule is an alpha glucosidase inhibitor which delays intestinal absorption of carbohydrates and is used as an adjunctive therapy in the management of type 2 diabetes. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL1561,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][O][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZCLKYGREBVARF-UHFFFAOYSA-N,6505.0,This molecule is an organooxygen compound. It is functionally related to a tetracarboxylic acid.,CHEMBL1904556,,
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],NC(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,,CYESCLHCWJKRKM-UHFFFAOYSA-N,16854.0,"This molecule is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.",CHEMBL3182746,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(O)c1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FQXQBFUUVCDIRK-UHFFFAOYSA-N,9963.0,This molecule is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.,CHEMBL66551,,
+[O][=S][=Branch1][C][=O][C][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][#Branch2],O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,0.0,,,,,1.0,1.0,,1.0,1.0,,,GCAXGCSCRRVVLF-UHFFFAOYSA-N,,,CHEMBL3185246,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],COC(=O)c1ccc(OC)cc1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,DDIZAANNODHTRB-UHFFFAOYSA-N,8499.0,This molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It is functionally related to a 4-methoxybenzoic acid.,CHEMBL1762668,,324296.0
+[C][O][C][Branch1][Ring1][O][C][O][C],COC(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PYOKUURKVVELLB-UHFFFAOYSA-N,,,CHEMBL3187679,,
+[O][=C][Branch1][C][O][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][Cl],O=C(O)c1snc(Cl)c1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HQZKNCJWLIWCSV-UHFFFAOYSA-N,,,CHEMBL3183876,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Nc1ccc(Cl)cc1[N+](=O)[O-],0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PBGKNXWGYQPUJK-UHFFFAOYSA-N,6979.0,"This molecule is a bright orange powder. (NTP, 1992)",CHEMBL166405,,
+[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGHGXZFHGRQEGP-UHFFFAOYSA-N,,,,CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1,
+[C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],CCCC(=O)OCCC(C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,XQPZQXTWYZAXAK-UHFFFAOYSA-N,8835.0,This molecule is a carboxylic ester.,CHEMBL3185221,,
+[C][=C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C],C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JEEUACXJJPNYOL-UHFFFAOYSA-N,25238.0,"CID is 25238,compound_name is Eugenyl phenylacetate,cid_paras is 25238,Molecular_Weight is 282.3,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 282.125594432,Monoisotopic_Mass is 282.125594432,Topological_Polar_Surface_Area is 35.5,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 333.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187535,,
+[C][C][=C][C][=C][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N],Cc1ccc(OC(=O)CC(C)C)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVDPTWHTUYDLTL-UHFFFAOYSA-N,62092.0,This molecule is a member of phenols and a benzoate ester.,CHEMBL3183410,,
+[C][C][C][Branch1][C][C][C][N][=C][Branch1][C][C][C][Branch1][C][C][S][Ring1][#Branch1],CCC(C)C1N=C(C)C(C)S1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FLBOQJFNAYJWIA-UHFFFAOYSA-N,5362564.0,This molecule is a member of thiazoles.,CHEMBL3186526,,
+[C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][S][C][C][=C][O][C][=Ring1][Branch1][C],CCCC(=O)C(CC)Sc1ccoc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GFRRQSASJZMMJC-UHFFFAOYSA-N,43598.0,This molecule is an aryl sulfide.,,CCCC(=O)C(CC)Sc1ccoc1C,
+[C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Cc1nc2ccc(Cl)cc2[nH]1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NICFDLORAOTXMD-UHFFFAOYSA-N,76063.0,"This molecule appears as light brown solid or fluffy powder. (NTP, 1992)",CHEMBL72244,,
+[N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],N[C@@H](CCC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHUUTDBJXJRKMK-VKHMYHEASA-N,33032.0,"This molecule is an optically active form of glutamic acid having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite, a ferroptosis inducer and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamic acid and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid.",CHEMBL575060,,
+[C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],CCCC(=O)OC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSBOMYJPSRFZAL-JLHYYAGUSA-N,5355856.0,"This molecule is a natural product found in Origanum syriacum, Pelargonium ternifolium, and other organisms with data available.",CHEMBL3187344,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)(C)OC(=O)c1ccccc1C(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PBUQZKXKYSAJDO-UHFFFAOYSA-N,,,CHEMBL3185024,,
+[C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][Branch1][C][N][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C],COc1cc(/C=C/C(N)=O)cc(OC)c1OC,,,,,,,,0.0,,0.0,,,LRLKZVMLJBNNPE-SNAWJCMRSA-N,124304151.0,"cid is 124304151,compound_name is (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide,cid_paras is 124304151,Molecular_Weight is 237.25,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 237.10010796,Monoisotopic_Mass is 237.10010796,Topological_Polar_Surface_Area is 70.8,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 266,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2107098,,
+[C][C][O][C][=N][C][=Branch1][C][=O][C][Branch1][C][F][=C][NH1][Ring1][Branch2],CCOc1nc(=O)c(F)c[nH]1,,,,,,,,0.0,,0.0,,,XREDGJFKPWBNRQ-UHFFFAOYSA-N,,,CHEMBL3560726,,
+[N][#C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=C],N#CC1(c2ccc(F)cc2)CCC(=O)CC1,,,,,,,,0.0,,0.0,,,FNWWTNNFZGBMEM-UHFFFAOYSA-N,,,CHEMBL3561226,,
+[C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1].[O][C][C][N][C][C][O],Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1.OCCNCCO,,,,,,,,0.0,,0.0,,,WSEQDEFUEFCRLT-UHFFFAOYSA-N,21853.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL2104759,,
+[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,,,,,,,,,,0.0,,,JCLHQFUTFHUXNN-UHFFFAOYSA-N,54685524.0,This molecule is a hydroxycoumarin.,CHEMBL2106261,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N],O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,,,,,,,,,,0.0,,,QFGMXJOBTNZHEL-UHFFFAOYSA-N,41448.0,This molecule is a dibenzooxazepine.,CHEMBL33211,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,,,,,,,,0.0,,0.0,,,NAPNOSFRRMHNBJ-UHFFFAOYSA-N,41574.0,This molecule is a member of 6-aminopurines.,CHEMBL321993,,
+[N][C][=Branch1][C][=O][N][C][N][=C][Branch1][#Branch1][O][AlH3][Branch1][C][O][O][N][C][Ring1][=Branch2][=O],NC(=O)NC1N=C(O[AlH3](O)O)NC1=O,,,,,,,,0.0,,0.0,,,JBSKYLXIYKLOLP-UHFFFAOYSA-K,,,CHEMBL3188892,,
+[C][O][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O],COCCc1ccc(OCC2CO2)cc1,,,,,,,,0.0,,0.0,,,UEOWFGJMGUIGHC-UHFFFAOYSA-N,,,CHEMBL3188263,,
+[C][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][=N],C#Cc1ccc(-c2ccccc2F)cc1,,,,,,,,0.0,,0.0,,,YETULFFXNIHQLK-UHFFFAOYSA-N,,,CHEMBL2106321,,
+[C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][=Branch1],CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,0.0,0.0,,1.0,,0.0,1.0,,0.0,0.0,1.0,,YZFWTZACSRHJQD-UHFFFAOYSA-N,2750.0,"This molecule is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a thiazolidinone and an aromatic ether.",CHEMBL7002,,
+[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][O],CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,0.0,0.0,1.0,,1.0,0.0,1.0,,1.0,0.0,0.0,0.0,CBPJQFCAFFNICX-IBGZPJMESA-N,,,CHEMBL149394,,89555.0
+[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBMKJKDGKREAPL-DVTGEIKXSA-N,20469.0,"These molecules is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisolone. It derives from a hydride of a pregnane.",CHEMBL1586,,171112.0
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2],CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,0.0,0.0,0.0,0.0,,0.0,,,0.0,,1.0,,SZWKGOZKRMMLAJ-UHFFFAOYSA-N,2126.0,"This molecule is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.",CHEMBL69367,,37739.0
+[C][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][Si][Branch1][C][O][Branch1][C][O][O],CP(=O)([O-])OCCC[Si](O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HDUNVICUTAZXTE-UHFFFAOYSA-M,,,,CP(=O)([O-])OCCC[Si](O)(O)O,
+[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CMHGFDOROXXOOB-UHFFFAOYSA-N,,,CHEMBL3188342,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=C(c1ccc(O)cc1)c1ccc(O)cc1O,1.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,OKJFKPFBSPZTAH-UHFFFAOYSA-N,,,CHEMBL1905072,,
+[O][C][C][C][C][C][C][C][N][Ring1][=Branch1],OCCC1CCCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PTHDBHDZSMGHKF-UHFFFAOYSA-N,,,CHEMBL3188566,,
+[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(O)C(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMLYCEVDHLAQEL-UHFFFAOYSA-N,,,CHEMBL3187850,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C],CCCCOC(=O)C(C)OC(=O)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NORZZKKLCYMBBF-UHFFFAOYSA-N,24114.0,This molecule is a diester resulting from the formal condensation of the carboxy group of 2-(butanoyloxy)propanoic acid with butan-1-ol. It has a role as a flavouring agent and a plant metabolite. It is a diester and a butyrate ester. It is functionally related to a 2-hydroxypropanoic acid and a butan-1-ol.,,CCCCOC(=O)C(C)OC(=O)CCC,
+[C][O][C][Branch1][=C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][O][C],COC(C=C(C)CCC=C(C)C)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSKAJFSSXURRGL-UHFFFAOYSA-N,5352435.0,"This molecule is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It is functionally related to a citral.",CHEMBL3181878,,
+[C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CCC(=O)OC(C)(C)C1CC=C(C)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMKQOKAXUWQAHG-UHFFFAOYSA-N,62328.0,This molecule is a p-menthane monoterpenoid.,CHEMBL3188389,,
+[C][=C][Si][Branch1][#Branch1][O][C][=Branch1][C][=C][C][Branch1][#Branch1][O][C][=Branch1][C][=C][C][O][C][=Branch1][C][=C][C],C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBFVZTUQONJGSL-UHFFFAOYSA-N,,,CHEMBL3185693,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][N][C][C][C][C][C][C][Ring1][=Branch1],O=S(=O)(O)NC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HCAJEUSONLESMK-UHFFFAOYSA-N,7533.0,This molecule is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It is functionally related to a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate.,CHEMBL1206440,,
+[C][/C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][\C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1,,,,,,,,1.0,,1.0,,,YWLLGDVBTLPARJ-OXAZHYLESA-N,,,CHEMBL3188355,,
+[N][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][C][=C][Ring2][Ring1][Branch2],Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1,,,,,,,,0.0,,0.0,,,DLNAKYFPFYUBDR-UHFFFAOYSA-N,,,CHEMBL3560466,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,ULGAVXUJJBOWOD-UHFFFAOYSA-N,,,CHEMBL3183261,,
+[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C@H1][Ring1][N][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][C],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12,,,,,,,,,,0.0,,,XDVCLKFLRAWGIT-ADOAZJKMSA-N,,,CHEMBL2009312,,
+[C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C],Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,,,,,,,,0.0,,0.0,,,ZKUKMWMSYCIYRD-ZXFNITATSA-N,65646.0,"This molecule is a penicillanic acid ester that is the (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a ketene acetal. It is functionally related to an ampicillin.",CHEMBL3580454,,
+[C][C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,,,,,,,1.0,,0.0,,,LVHOURKCKUYIGK-RGUJTQARSA-N,6607.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL2106347,,
+[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C][C][C][Cl],CCOC(=O)C(=O)CCCCCCl,,,,,,,,0.0,,0.0,,,YJJLIIMRHGRCFM-UHFFFAOYSA-N,,,,CCOC(=O)C(=O)CCCCCCl,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Nc1ccc(Cl)cc1C(=O)c1ccccc1F,,,,,,,,1.0,,0.0,,,GTGMXPIQRQSORU-UHFFFAOYSA-N,,,CHEMBL3183508,,
+[C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,,,,,,,,1.0,,0.0,,,VQJHOPSWBGJHQS-UHFFFAOYSA-N,24466.0,"This molecule is a diaminopyrimidine folate antagonist with potential antineoplastic activity.  This molecule inhibits dihydrofolate reductase, resulting in decreased cellular folate metabolism and cell growth; it also inhibits histamine-N-methyltransferase, resulting in decreased histamine catabolism. Lipid-soluble metoprine is capable of crossing the blood-brain barrier. (NCI04)",CHEMBL264373,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O],CC(C)(C)c1ccc(OCC2CO2)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HHRACYLRBOUBKM-UHFFFAOYSA-N,18360.0,"This molecule is a clear light yellow liquid. (NTP, 1992)",CHEMBL1890780,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,JGMOKGBVKVMRFX-HQZYFCCVSA-N,9051.0,This molecule is a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It has a role as a progestin.,CHEMBL1200853,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O],Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KSCFJBIXMNOVSH-UHFFFAOYSA-N,3182.0,"This molecule is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols., This molecule is a theophylline derivative with broncho- and vasodilator properties. It is typically used in the management of asthma, cardiac dyspnea, and bronchitis., This molecule is a xanthine derivative. Dyphilline exerts bronchodilator effects and to a lesser extent vasodilator and diuretic properties. Dyphilline probably acts as a competitive inhibitor of phosphodiesterase which leads to an increase in intracellular cAMP. This results in relaxation of bronchial smooth muscle and other smooth muscles. This molecule may also antagonize adenosine receptors. This molecule is used in the treatment of acute bronchial asthma, chronic bronchitis and emphysema., This molecule is a natural product found in Haplophyllum patavinum and Haplophyllum tuberculatum with data available.",CHEMBL1752,,
+[C][=C][N][C][C][C][C][Ring1][Branch1][=O],C=CN1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHNWPMSKXPGLAX-UHFFFAOYSA-N,6917.0,"This molecule is a white powder. Compatible with a wide range of hydrophilic and hydrophobic resins. (NTP, 1992)",CHEMBL1878943,,
+[O][C][C][Branch1][Ring1][C][O][N][C@H1][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O],OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,FZNCGRZWXLXZSZ-CIQUZCHMSA-N,444020.0,This molecule is an organic molecular entity.,CHEMBL476960,,
+[C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N],C1CCCCCCCCCCC1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DDTBPAQBQHZRDW-UHFFFAOYSA-N,9268.0,This molecule is a natural product found in Terminalia chebula with data available.,CHEMBL3185808,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],Cc1cccc(C)c1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,IVSZLXZYQVIEFR-UHFFFAOYSA-N,7929.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene carrying methyl groups at positions 1 and 3., This molecule is a natural product found in Psidium guajava, Zingiber mioga, and other organisms with data available., This molecule is an aromatic hydrocarbon, based on benzene with two methyl substituents. It is an isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. The major chemical use of metaxylene is in the manufacture of isophthalic acid, which is used as a copolymer to alter the properties of Polyethylene terephthalate (PET) making PET more suitable for the manufacture of soft drinks bottles (L938, T10, L165). It can cause  irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL286727,,11854.0
+[C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2],Cc1ccc(N)c(C)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZZZABOKJQXEBO-UHFFFAOYSA-N,7250.0,"This molecule is a dark brown liquid. (NTP, 1992), These molecules is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.",CHEMBL1490826,,
+[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Oc1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HORNXRXVQWOLPJ-UHFFFAOYSA-N,7933.0,"This molecule appears as white crystals with an odor of phenol. Sinks in and slowly dissolves in water. (NTP, 1992)",CHEMBL41172,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][=N],O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CARJPEPCULYFFP-UHFFFAOYSA-M,,,,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,
+[N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][Br][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,QZZSAWGVHXXMID-UHFFFAOYSA-M,,,,Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O,
+[C][C][Branch1][C][C][C][C][O][N][=O],CC(C)CCON=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OWFXIOWLTKNBAP-UHFFFAOYSA-N,8053.0,"This molecule appears as a clear colorless to yellowish liquid with a fragrant, fruity odor and pungent aromatic taste. Flash point below 73 °F. Boiling point 205-210 °F (96-99 °C). Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used in medicine and to make other chemicals.",CHEMBL1535371,,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][C],CC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,SYBYTAAJFKOIEJ-UHFFFAOYSA-N,11251.0,"This molecule appears as a colorless liquid with a pleasant odor. Flash point below 70 °F. Less dense than water. May be toxic by inhalation and skin absorption. Used as a solvent., This molecule is a ketone., This molecule is a natural product found in Aloe africana, Averrhoa carambola, and other organisms with data available.",CHEMBL3183920,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],O=Cc1ccccc1[N+](=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,CMWKITSNTDAEDT-UHFFFAOYSA-N,11101.0,This molecule is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.,CHEMBL166559,,
+[O][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=Cc1ccc([N+](=O)[O-])cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BXRFQSNOROATLV-UHFFFAOYSA-N,541.0,This molecule is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.,CHEMBL164236,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][=C][Ring1][P][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=N],COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RYVIXQCRCQLFCM-UHFFFAOYSA-M,23502517.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of bispyribac, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a bispyribac.",,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1,
+[C][C][Branch1][C][C][=C][C@@H1][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1][Branch1][C][C][C],CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEMKTZHHVJILDY-UXHICEINSA-N,162381.0,This molecule is a resmethrin and a member of furans. It has a role as a pyrethroid ester insecticide.,CHEMBL2106605,,
+[C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][Ring1],CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,0.0,0.0,,,0.0,0.0,,0.0,,1.0,,,ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,208898.0,"This molecule is an antiarrhythmic and a synthetic derivative of amiodarone that is used for maintaining sinus rhythm for patients with atrial fibrillation or flutter. This molecule is associated with a variable rate of serum enzyme elevations during therapy and to rare instances of clinically apparent liver injury, which can be severe and have resulted in deaths and need for liver transplantation.",CHEMBL184412,,
+[C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O].[C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,HECQGWSAKVGEID-UHFFFAOYSA-N,73707513.0,This molecule is an organic amino compound and a member of benzenes.,,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,
+[C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O],COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)(O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,,0.0,1.0,LIQODXNTTZAGID-PXUPSGQQSA-N,,,CHEMBL2358914,,
+[C][C@H1][N][C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring1][P][O][C][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C],C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,,,,,,,,0.0,,0.0,,,NJDRXTDGYFKORP-LLVKDONJSA-N,124093.0,"This molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has a role as an antibacterial drug and a non-steroidal anti-inflammatory drug. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, a member of cyclopropanes, an aromatic ether and a member of isoindoles.",CHEMBL215303,,
+[C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3],CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3],,,,,,,,0.0,,0.0,,,HZHFFEYYPYZMNU-UHFFFAOYSA-K,153921.0,This molecule is a Paramagnetic Contrast Agent. The mechanism of action of gadodiamide is as a Magnetic Resonance Contrast Activity.,,CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3],
+[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S].[Ag+1],Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UEJSSZHHYBHCEL-UHFFFAOYSA-N,441244.0,"This molecule is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate.",CHEMBL1382627,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=O][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,NCUCGYYHUFIYNU-UHFFFAOYSA-N,2225.0,This molecule is an organic molecular entity.,CHEMBL2104030,,
+[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O],C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,1.0,DTXXSJZBSTYZKE-ZDQKKZTESA-N,6398761.0,This molecule is an organic molecular entity.,CHEMBL333950,,70390.0
+[C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O],Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,1.0,,1.0,,,0.0,0.0,,1.0,0.0,,0.0,BQSJTQLCZDPROO-UHFFFAOYSA-N,134018.0,"This molecule is a newly introduced nonpurine xanthine oxidase inhibitor used for the treatment of gout. Chronic febuxostat therapy has been associated with minor serum aminotransferase elevations, but has yet to be linked to cases of clinically apparent acute liver injury.",CHEMBL1164729,,
+[C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=C],COc1ccc(C(=O)N2CCCC2=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZXNRTKGTQJPIJK-UHFFFAOYSA-N,2196.0,This molecule is a member of pyrrolidin-2-ones and a N-acylpyrrolidine.,CHEMBL36994,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=N][Ring1][=Branch2],CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VQDBNKDJNJQRDG-UHFFFAOYSA-N,4845.0,This molecule is a member of pyridines.,CHEMBL1094966,,
+[C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FZSPJBYOKQPKCD-UHFFFAOYSA-N,2081.0,This molecule is an alpha-amino acid ester.,CHEMBL36591,,
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][C][C][#C][C][C][C][C][#C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,,0.0,WDEABJKSGGRCQA-UHFFFAOYSA-N,1967.0,"These molecules is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a ferroptosis inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones.",CHEMBL304818,,38897.0
+[C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C],C=CCc1ccccc1OCC(O)CNC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PAZJSJFMUHDSTF-UHFFFAOYSA-N,2119.0,"This molecule is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.",CHEMBL266195,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,NMWQEPCLNXHPDX-UHFFFAOYSA-N,3489.0,This molecule is an organic molecular entity.,CHEMBL2107408,,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,1.0,0.0,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,ZLCUIOWQYBYEBG-UHFFFAOYSA-N,6702.0,"This molecule is a red powder. (NTP, 1992)",CHEMBL1413787,,
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][=C],CCn1c2ccccc2c2cc(N)ccc21,0.0,0.0,1.0,1.0,0.0,1.0,0.0,1.0,0.0,1.0,1.0,1.0,OXEUETBFKVCRNP-UHFFFAOYSA-N,8588.0,"This molecule is a tan powder. (NTP, 1992)",CHEMBL327035,,70049.0
+[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N],CCOc1ccc(NC(C)=O)cc1N,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,,0.0,XTXFAVHDQCHWCS-UHFFFAOYSA-N,28207.0,"This molecule is a brown powder. (NTP, 1992)",CHEMBL1531976,,294776.0
+[N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,ZINRVIQBCHAZMM-UHFFFAOYSA-N,6681.0,"This molecule is an odorless red powder. (NTP, 1992)",CHEMBL559749,,
+[N][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][O][Ring1][=N],Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,VTWQUFUBSCXPOW-UHFFFAOYSA-N,,,CHEMBL423539,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KOFZTCSTGIWCQG-UHFFFAOYSA-N,,,CHEMBL3184338,,
+[C][C][O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][Br][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,0.0,,0.0,,,,,,0.0,1.0,1.0,1.0,CWFOCCVIPCEQCK-UHFFFAOYSA-N,91778.0,"This molecule is a member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has a role as a proinsecticide and a proacaricide. It is an organofluorine acaricide, an organochlorine acaricide, an organochlorine insecticide, an organofluorine insecticide, a member of monochlorobenzenes, a nitrile, a member of pyrroles and a hemiaminal ether. It is functionally related to a tralopyril.",CHEMBL1869551,,
+[C][N][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#C],Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UYGONJYYUKVHDD-UHFFFAOYSA-N,4474062.0,This molecule is a member of quinolines.,CHEMBL1908307,,
+[C][=C][C][=C][C][Branch1][O][C][C][C][C][C][N][C][C][Ring1][=Branch1][=C][NH1][C][Ring1][=N][=C][Ring1][P],c1ccc2c(CCC3CCNCC3)c[nH]c2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,SADQVAVFGNTEOD-UHFFFAOYSA-N,44668.0,This molecule is a member of indoles.,CHEMBL276520,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,HFHLKKYWNAOHCI-UHFFFAOYSA-N,,,CHEMBL3185978,,
+[C][/C][=Branch1][Ring1][=N][\O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,XUDSQIDNHJMBBW-FOWTUZBSSA-N,,,CHEMBL1998966,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ONNOFKFOZAJDHT-UHFFFAOYSA-N,34870.0,"This molecule is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and a carbotricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.",CHEMBL418995,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,IDKAXRLETRCXKS-UHFFFAOYSA-N,65394.0,This molecule is an aromatic ether.,CHEMBL15677,,
+[C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][P],CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEJXLQUPYHWCNM-UHFFFAOYSA-N,15004.0,This molecule is a member of methoxybenzenes.,CHEMBL2105345,,
+[C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@@][Ring2][Ring1][=Branch2][Ring2][Ring2][C][C],CCC(=O)O[C@H]1[C@@H](N2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JCTBRKGARALROK-ABAFHIJKSA-N,,,CHEMBL2358562,,
+[C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DGMZLCLHHVYDIS-UHFFFAOYSA-N,33176.0,This molecule is a N-acylindole.,CHEMBL13376,,4278.0
+[C][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NMTBSNPBIGRZBL-UHFFFAOYSA-N,71900.0,This molecule is a member of imidazoles.,CHEMBL1909285,,
+[C][O][C@@][C@H1][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][N][C][Ring1][=Branch2][=O][N][Ring2][Ring1][C][C][C@@H1][N][C@@H1][Ring1][Ring1][Ring2][Ring1][=Branch1],CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,0.0,0.0,0.0,,,0.0,,,0.0,0.0,0.0,1.0,NWIBSHFKIJFRCO-WUDYKRTCSA-N,5746.0,"This molecule appears as blue-violet crystals. Used as an anti-tumor antibiotic complex. (EPA, 1998)",CHEMBL105,,
+[O][=Mo][=Branch1][C][=O][=O],O=[Mo](=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKQOBWVOAYFWKG-UHFFFAOYSA-N,14802.0,"This molecule appears as colorless to white or yellow odorless solid. Sinks in water. (USCG, 1999)",,O=[Mo](=O)=O,
+[C][C][O][P][=Branch1][C][=S][Branch1][C][S][O][C][C],CCOP(=S)(S)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRDLUHRVLVEUHA-UHFFFAOYSA-N,9274.0,This molecule is an organic thiophosphate.,CHEMBL1886492,,
+[C][N][=C][NH1][N][=Ring1][Branch1],c1nc[nH]n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NSPMIYGKQJPBQR-UHFFFAOYSA-N,9257.0,"This molecule is a 1,2,4-triazole. It is a tautomer of a 3H-1,2,4-triazole and a 4H-1,2,4-triazole.",CHEMBL15571,,
+[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][S][Branch1][C][Cl][C][Ring1][#Branch1][Branch1][C][Cl][C][Ring2][Ring1][C][Ring1][=C][Cl],ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GVYLCNUFSHDAAW-UHFFFAOYSA-N,16945.0,"These molecules are two separate, but chemically similar, manufactured insecticides that do not occur naturally in the environment. Mirex is a white crystalline solid, and chlordecone is a tan-white crystalline solid. Both chemicals are odorless. These molecules have not been manufactured or used in the United States since 1978. Mirex was used to control fire ants, and as a flame retardant in plastics, rubber, paint, paper, and electrical goods from 1959 to 1972. Chlordecone was used as an insecticide on tobacco, ornamental shrubs, bananas, and citrus trees, and in ant and roach traps. Mirex was sold as a flame retardant under the trade name Dechlorane, and chlordecone was also known as Kepone. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services.",CHEMBL442231,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][N][=O],CCCCCCCC/C=C\CCCCCCCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,FATBGEAMYMYZAF-KTKRTIGZSA-N,5283387.0,This molecule is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.,CHEMBL15927,,5684.0
+[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][O],CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,YNEVBPNZHBAYOA-UHFFFAOYSA-N,9414.0,"This molecule is an odorless white crystalline solid dissolved in a liquid carrier. It is toxic by inhalation, skin absorption, and/or ingestion. When heated to high temperatures it may emit toxic oxides of nitrogen. It will burn but it is difficult to ignite. It is used as a pesticide.",CHEMBL454804,,
+[C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],Cc1cc(=O)[nH]c(=S)[nH]1,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HWGBHCRJGXAGEU-UHFFFAOYSA-N,667493.0,"This molecule appears as white crystalline powder with an odor of onions and a bitter taste. A saturated aqueous solution is neutral or slightly acidic. (NTP, 1992)",CHEMBL1330588,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,,0.0,,,0.0,,1.0,,SEGLCEQVOFDUPX-UHFFFAOYSA-N,9275.0,"This molecule is an odorless light yellow liquid. Floats on water. (USCG, 1999)",CHEMBL1902443,,
+[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Cl],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,1.0,,0.0,,0.0,0.0,0.0,1.0,0.0,,1.0,0.0,WOFMFGQZHJDGCX-ZULDAHANSA-N,441336.0,"This molecule is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is functionally related to a mometasone.",CHEMBL1161,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(C)(C)c1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,NRZWYNLTFLDQQX-UHFFFAOYSA-N,6643.0,"This molecule appears as colorless needles or beige solid. (NTP, 1992)",CHEMBL195693,,118717.0
+[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Cl],Cc1c(N)cccc1Cl,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZUVPLKVDZNDZCM-UHFFFAOYSA-N,,,CHEMBL1570069,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NPDACUSDTOMAMK-UHFFFAOYSA-N,7810.0,This molecule is a member of monochlorobenzenes.,CHEMBL1797268,,
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2],CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,0.0,0.0,0.0,0.0,1.0,1.0,,1.0,0.0,1.0,1.0,,KYPYTERUKNKOLP-UHFFFAOYSA-N,6619.0,This molecule is a bisphenol.,CHEMBL1738928,,
+[N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Nc1ccc(Br)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WDFQBORIUYODSI-UHFFFAOYSA-N,7807.0,"This molecule is a brown solid with a sweet odor. (NTP, 1992)",CHEMBL57376,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)CCCCC(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTJFFFGAUHQWII-UHFFFAOYSA-N,7784.0,This molecule is a fatty acid ester.,CHEMBL3188143,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2],Cc1ccc(O)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KUFFULVDNCHOFZ-UHFFFAOYSA-N,7771.0,"This molecule appears as colorless crystals or clear, dark amber liquid., This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. It has a role as a disinfectant and a volatile oil component. It is a member of phenols and an aromatic fungicide. It derives from a hydride of a m-xylene., This molecule is a natural product found in Apis cerana with data available.",CHEMBL29878,,13154.0
+[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][Branch1][C][C][C][C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=N][O][C],COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEDQCFRVSHYKLR-UHFFFAOYSA-N,65637.0,This molecule is a benzazepine.,CHEMBL69679,,36595.0
+[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Cc1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IWDCLRJOBJJRNH-UHFFFAOYSA-N,2879.0,"This molecule is a colorless solid with a tar like odor. Sinks and mixes slowly with water. (USCG, 1999), This molecule is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Podocarpus fasciculus, Artemisia macrocephala, and other organisms with data available., This molecule is a phenol. It is a partially lipophilic moiety which strongly binds to plasma protein (close to 100%) under normal conditions. p-Cresol is metabolized through conjugation, mainly sulphation and glucuronization, but removal of the unconjugated p-cresol is, at least in part, via the urine. Therefore it is not surprising that this compound, together with several other phenoles, is retained when the kidneys fail. P-Cresol is an end-product of protein breakdown, and an increase of the nutritional protein load in healthy individuals results in enhanced generation and urinary excretion. The serum p-cresol concentration in uremic patients can be decreased by changing to a low-protein diet. p-Cresol is one of the metabolites of the amino acid tyrosine, and to a certain extent also of phenylalanine, which are converted to 4-hydroxyphenylacetic acid by intestinal bacteria, before being decarboxylated to p-cresol (putrefaction). The main contributing bacteria are aerobes (mainly enterobacteria), but to a certain extent also anaerobes play a role (mainly Clostridium perfringens). In uremia, modifications in the intestinal flora result in the specific overgrowth of bacteria that are specific p-cresol producers. The administration of antibiotics reduces urinary excretion of p-cresol, as a result of the liquidation of the producing bacteria. Environmental factors might also contribute. The liver cytochrome P450 metabolizes toluene to benzyl alcohol, but also to o-cresol and p-cresol. Toluene is not only used industrially, but it is also the most widely abusively inhaled solvent. Furthermore, p-cresol is a metabolite of menthofuran, one of the metabolites of R-(+)-pulegone, which is found in extracts from the plants Mentha pulegium and Hedeoma pulegioides, commonly known as pennyroyal oil and pennyroyal tea. These extracts are popular as unconventional herbal therapeutic agents and are applied as abortiva, diaphoretics, emmenagogues, and psychedelic drugs. Pennyroyal oil is extensively used for its pleasant mint-like smell in the flavoring industry. The toxicity of pennyroyal oil and menthofuran is well known. Another compound used in traditional medicine, especially in Japan, which is a precursor of p-cresol is wood tar creosote. p-Cresol has been reported to affect several biochemical, biological and physiological functions: (i) it diminishes the oxygen uptake of rat cerebral cortex slices; (ii) it increases the free active drug concentration of warfarin and diazepam; (iii) it has been related to growth retardation in the weanling pig; (iv) it alters cell membrane permeability, at least in bacteria; (v) it induces LDH leakage from rat liver slices; (vi) it induces susceptibility to auditive epileptic crises; and (vii) it blocks cell K+ channels. (A7723). p-Cresol is a uremic toxin that is at least partially removed by peritoneal dialysis in haemodialysis patients, and has been involved in the progression of renal failure. (MID: 11169029). At concentrations encountered during uremia, p-cresol inhibits phagocyte function and decreases leukocyte adhesion to cytokine-stimulated endothelial cells. (A3274).",CHEMBL16645,,
+[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],Cc1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,URLKBWYHVLBVBO-UHFFFAOYSA-N,7809.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. Freezing point is 56 °F. (USCG, 1999), This molecule is a xylene with methyl groups at positions 1 and 4., This molecule is a natural product found in Psidium guajava, Lepidium meyenii, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. The p stands for para, identifying the location of the methyl groups as across from one another. Overexposure of p-xylene in humans can cause headache, fatigue, dizziness, listlessness, confusion, irritability, gastrointestinal disturbances including nausea and loss of appetite, flushing of the face, and a feeling of increased body heat. This molecule vapor exposure over the recommended exposure limit of 100 parts per million (ppm) can cause irritation to eye, nose, and throat and possible chest tightening and an abnormal gait.",CHEMBL31561,,14494.0
+[C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring2][Branch1][O][C],COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@@](O)(c3ccccc3Cl)[C@H]2C(=O)N2CCC[C@@H]2C(N)=O)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEBYCSRFKCEUSW-OKEQGEBHSA-N,,,CHEMBL2357231,,
+[O][=PH1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=[PH](Oc1ccccc1)Oc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGBPILLJZSJJRC-UHFFFAOYSA-N,,,CHEMBL3184361,,
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SOYKEARSMXGVTM-UHFFFAOYSA-O,,,,C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,
+[C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RKWGIWYCVPQPMF-UHFFFAOYSA-N,2727.0,"This molecule is a white crystalline powder with a slight odor. (NTP, 1992)",CHEMBL498,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[O][=Cr][O][Cr][=O],O=[Cr]O[Cr]=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QDOXWKRWXJOMAK-UHFFFAOYSA-N,517277.0,This molecule is a chromium oxide.,,O=[Cr]O[Cr]=O,
+[Cr+3],[Cr+3],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BFGKITSFLPAWGI-UHFFFAOYSA-N,27668.0,This molecule is a monoatomic trication and a chromium cation.,,[Cr+3],
+[O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][P],O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,QBPFLULOKWLNNW-UHFFFAOYSA-N,2950.0,"This molecule is an orange crystalline powder. Almost odorless and tasteless. (NTP, 1992)",CHEMBL53418,,
+[C][N][/C][=Branch1][Ring2][=N][\C][#N][N][C][C][S][C][C][N][=C][NH1][C][=Ring1][Branch1][C],CN/C(=N\C#N)NCCSCc1nc[nH]c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQIXAKUUQRKLND-UHFFFAOYSA-N,2756.0,"This molecule appears as white crystals with a slight sulfur-mercaptan odor. (NTP, 1992)",CHEMBL30,,
+[C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCNS(=O)(=O)c1ccccc1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IPRJXAGUEGOFGG-UHFFFAOYSA-N,19241.0,This molecule is a sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has a role as a neurotoxin and a plant metabolite.,CHEMBL479880,,
+[C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=C][C][=C][Ring1][=Branch2],C=C(C)c1cccc(C(=C)C)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBVPVTPPYGGAEL-UHFFFAOYSA-N,,,CHEMBL3188124,,
+[C][C][=C][C][=Branch1][C][=O][O],CC=CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDHQCZJRKDOVOX-UHFFFAOYSA-N,19499.0,This molecule is a natural product found in Vitis vinifera and Daucus carota with data available.,CHEMBL3185203,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][Ring1][Branch2][=O],CC1OC(=O)C(C)OC1=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJTUDXZGHPGLLC-UHFFFAOYSA-N,7272.0,This molecule is a member of dioxanes.,CHEMBL3185272,,
+[N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,FBMQNRKSAWNXBT-UHFFFAOYSA-N,,,CHEMBL86771,,50302.0
+[C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,BLFZMXOCPASACY-UHFFFAOYSA-N,,,CHEMBL3182568,,
+[O][C][C][C][C][C][O],OCCCCCO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALQSHHUCVQOPAS-UHFFFAOYSA-N,8105.0,This molecule is a primary alcohol.,CHEMBL448289,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,,0.0,,,0.0,,1.0,0.0,0.0,1.0,1.0,IIPZYDQGBIWLBU-UHFFFAOYSA-N,14994.0,"This molecule is a yellow solid. Used as a herbicide and a rodenticide. (EPA, 1998)",CHEMBL1994620,,
+[C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CNC(=N)NC(=O)Nc1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RRHJHSBDJDZUGL-UHFFFAOYSA-N,47510.0,This molecule is a member of ureas.,CHEMBL448416,,
+[C][S][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][/C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,0.0,,1.0,0.0,0.0,0.0,1.0,,0.0,0.0,,,LFWHFZJPXXOYNR-MFOYZWKCSA-N,5352624.0,"This molecule is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It is functionally related to a sulindac.",CHEMBL18797,,6964.0
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N],CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,MUXFZBHBYYYLTH-UHFFFAOYSA-N,5720.0,This molecule is an organic molecular entity.,CHEMBL1765291,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,0.0,VZUGVMQFWFVFBX-UHFFFAOYSA-N,72158.0,This molecule is a member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. It is a monocarboxylic acid and a member of naphthalenes. It is functionally related to a propionic acid.,CHEMBL2104464,,
+[C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][=Branch2][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][N][=O][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][C][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Ring2][P][C][Ring2][Branch1][Branch1],CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,0.0,,,0.0,0.0,,,,1.0,,,1.0,HHJUWIANJFBDHT-KOTLKJBCSA-N,40839.0,"This molecule is a vinca alkaloid, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and a primary carboxamide. It has a role as an antineoplastic agent. It is functionally related to a vincaleukoblastine.",,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1,
+[C][C][O][C][=Branch1][C][=O][C][N][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][=C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZXIBCJHYVWYIKI-PZJWPPBQSA-N,9574101.0,"This molecule is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a member of azetidines, an amidoxime, a secondary amino compound, an ethyl ester, a carboxamide, a tertiary carboxamide and a secondary carboxamide. It is functionally related to a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form).",CHEMBL522038,,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,0.0,,,,0.0,0.0,0.0,0.0,,0.0,0.0,,IENZQIKPVFGBNW-UHFFFAOYSA-N,4893.0,This molecule is a nonselective alpha-adrenergic antagonist (alpha-blocker) used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations and has not been clearly linked to clinically apparent acute liver injury.,CHEMBL2,,
+[NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PAYRUJLWNCNPSJ-UHFFFAOYSA-O,3713298.0,"cid is 3713298,compound_name is Phenylazanium,cid_paras is 3713298,Molecular_Weight is 94.13,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 94.065674259,Monoisotopic_Mass is 94.065674259,Topological_Polar_Surface_Area is 27.6,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 1,Complexity is 46.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]c1ccccc1,
+[N][C][=Branch1][C][=S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],NC(=S)c1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGKGSIUWJCAFPX-UHFFFAOYSA-N,2734819.0,This molecule is a dichlorobenzene and a thiocarboxamide. It has a role as a proherbicide and an agrochemical.,CHEMBL3188781,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],CC(C)c1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVLHGLWXLDOELD-UHFFFAOYSA-M,,,,CC(C)c1ccc(S(=O)(=O)[O-])cc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,,RLXONRYGFSAXHK-UHFFFAOYSA-N,,,CHEMBL3183432,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDKSLGIUCGAZTK-UHFFFAOYSA-N,,,CHEMBL3188793,,
+[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1],CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TUZYXOIXSAXUGO-PZAWKZKUSA-M,24849132.0,This molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is a conjugate base of a pravastatin.,,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21,
+[N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O],NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SBUJHOSQTJFQJX-NOAMYHISSA-N,6032.0,This molecule is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a kanamycin A(4+).,CHEMBL1384,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@][C][C][N][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring1][#C][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C@H1][Ring1][S][Ring2][Ring1][Ring1],COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RRKTZKIUPZVBMF-IBTVXLQLSA-N,442021.0,"This molecule appears as a white crystalline solid. Combustible but may require some effort to ignite. Toxic by inhalation (vapor, dust, etc.) and ingestion.",CHEMBL501756,,191410.0
+[C][=C][C][=N+1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][Ring1][O],c1cc[n+]2c(c1)-c1cccc[n+]1CC2,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,,SYJFEGQWDCRVNX-UHFFFAOYSA-N,6795.0,"This molecule is a yellow crystalline solid dissolved in a liquid carrier. It is a water emulsifiable liquid. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a herbicide.",CHEMBL1625720,,
+[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch1][C],C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OHXPGWPVLFPUSM-KLRNGDHRSA-N,6674.0,"These molecules is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.",CHEMBL514446,,
+[C][O][C][C][O][C][C][O][C][C][O][C],COCCOCCOCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFNKIDBQEZZDLK-UHFFFAOYSA-N,8189.0,"This molecule is a clear colorless liquid with a mild ethereal odor. (NTP, 1992)",CHEMBL1235255,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTCUAOILFDZKCO-UHFFFAOYSA-N,2968.0,"This molecule is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.",CHEMBL1190,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,1.0,1.0,1.0,0.0,,0.0,1.0,0.0,0.0,POZRVZJJTULAOH-LHZXLZLDSA-N,28417.0,"This molecule is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as an anti-estrogen, an estrogen antagonist and a geroprotector. It derives from a hydride of a pregnane.",CHEMBL1479,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],Cc1ccccc1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QSSXJPIWXQTSIX-UHFFFAOYSA-N,7236.0,"This molecule is a clear colorless to pale beige liquid. (NTP, 1992)",CHEMBL1339978,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][#C][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2],COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0.0,1.0,,1.0,1.0,1.0,,,1.0,0.0,1.0,1.0,STQGQHZAVUOBTE-VGBVRHCVSA-N,30323.0,Anthracycline antibiotic. An anticancer agent.,CHEMBL178,,
+[C][C][Branch1][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NSMXQKNUPPXBRG-UHFFFAOYSA-N,57782.0,"This molecule is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine.",CHEMBL1514176,,
+[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][Ring1][=C][=C][C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][=C][Ring2][Branch1][Ring1],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FIAFUQMPZJWCLV-UHFFFAOYSA-N,5361.0,"This molecule is a member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has a role as a ryanodine receptor agonist, a GABA-gated chloride channel antagonist, a GABA antagonist, an apoptosis inhibitor, an antineoplastic agent, an angiogenesis inhibitor, a purinergic receptor P2 antagonist, an EC 2.7.11.13 (protein kinase C) inhibitor, an antinematodal drug and a trypanocidal drug. It is a member of phenylureas, a secondary carboxamide and a naphthalenesulfonic acid. It is functionally related to a naphthalene-1,3,5-trisulfonic acid. It is a conjugate acid of a suramin(6-).",CHEMBL265502,,
+[C][C][C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=N][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12,0.0,,,,,,,,,,,,FGGFIMIICGZCCJ-UHFFFAOYSA-N,13986.0,This molecule is a veterinary anti-platyhelmintic agent used for taenia infestations.,CHEMBL1355596,,
+[C][O][C][=C][C][Branch2][Branch1][Ring2][C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=Branch1][C][=O][O][S][C][=Ring2][Ring1][#Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][#Branch1][Cl],COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,0.0,,0.0,,,,,,,1.0,,,NFDFTMICKVDYLQ-UHFFFAOYSA-N,,,CHEMBL3302616,,
+[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][C][C][O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][=O],COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,0.0,1.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DRZXDZYWZSKFDL-UHFFFAOYSA-N,9872438.0,This molecule is a pyridopyrimidine.,CHEMBL1354892,,249334.0
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,RDJQCOBTKKAQAH-UHFFFAOYSA-N,10408902.0,"cid is 10408902,compound_name is Ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate,cid_paras is 10408902,Molecular_Weight is 403.9,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 403.1550360,Monoisotopic_Mass is 403.1550360,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 491,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3301839,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][O][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][O][C],COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HXTGXYRHXAGCFP-OAQYLSRUSA-N,5311271.0,This molecule is under investigation in clinical trial NCT00464243 (Efficacy and Safety of This molecule on Sleep Maintenance Insomnia - Polysomnographic Study).,CHEMBL74355,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,0.0,0.0,0.0,1.0,0.0,,,,0.0,,,0.0,GWWLWDURRGNSRS-UHFFFAOYSA-N,25382.0,This molecule is a member of anthracenes.,CHEMBL110094,,
+[O][=C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][Cl],O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,VUBUDJCRCAHMBH-FOIQADDNSA-N,,,CHEMBL3303789,,
+[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,0.0,,,,,,,,0.0,,1.0,,OCSHTBUKRNOLMC-UHFFFAOYSA-N,,,CHEMBL3184858,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2],CNC(=O)Oc1cccc(C(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GYKXQTKSWLAUIT-UHFFFAOYSA-N,6143.0,"Pure white solid without appreciable odor. Used as an insecticide to protect cotton, fruit, vegetables and field crops. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL2046819,,
+[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O].[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12,0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,,,GTOQWWQKBBZILU-UHFFFAOYSA-N,,,CHEMBL3186026,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],0.0,0.0,,1.0,,,0.0,0.0,0.0,,,0.0,SUSRORUBZHMPCO-UHFFFAOYSA-N,39230.0,This molecule is a nitrobenzoic acid.,CHEMBL449928,,175605.0
+[N][C@@H1][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,,,,,,,,0.0,,,,,LEVWYRKDKASIDU-IMJSIDKUSA-N,67678.0,"This molecule is the L-enantiomer of the sulfur-containing amino acid cystine. It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.11 (aspartate-semialdehyde dehydrogenase) inhibitor. It is a cystine, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a This molecule anion. It is an enantiomer of a D-cystine. It is a tautomer of a This molecule zwitterion.",CHEMBL590540,,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(=O)Nc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SSMYTAQHMUHRSK-UHFFFAOYSA-N,,,CHEMBL440135,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],CN(C)CCCN1c2ccccc2Sc2ccccc21,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZGUGWUXLJSTTMA-UHFFFAOYSA-N,4926.0,"This molecule is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.",CHEMBL564,,
+[C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,1.0,1.0,,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,BAPRUDZDYCKSOQ-RITPCOANSA-N,,,CHEMBL1407356,,
+[C][C][C][Branch1][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C],CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,LKACJLUUJRMGFK-UHFFFAOYSA-N,6433.0,This molecule is a dithioketal.,CHEMBL1990189,,
+[C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O],C[C@@H](O)[C@H](N)C(=O)O,,,,,,,,0.0,,0.0,,,AYFVYJQAPQTCCC-GBXIJSLDSA-N,6288.0,"This molecule is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a This molecule zwitterion.",CHEMBL291747,,
+[C][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=N][/N][C][Branch1][C][N][=S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN1C(=O)/C(=N/NC(N)=S)c2ccccc21,0.0,0.0,1.0,,0.0,0.0,1.0,,0.0,,1.0,0.0,DLGSOJOOYHWROO-XYOKQWHBSA-N,,,CHEMBL4777221,,
+[C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][C],CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VRYMTAVOXVTQEF-UHFFFAOYSA-N,4260.0,This molecule is a monoterpenoid.,CHEMBL159226,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RYOOHIUJEJZCFT-UHFFFAOYSA-N,5902.0,This molecule is an alpha-amino acid ester.,CHEMBL253592,,
+[C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],CCNC(=O)/C=C/c1cccc(Br)c1,0.0,,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDCXGZCEMNMWIL-VOTSOKGWSA-N,688145.0,This molecule is a member of cinnamamides and a secondary carboxamide.,CHEMBL93233,,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,OFCFYWOKHPOXKF-UHFFFAOYSA-N,6621.0,"CID is 6621,compound_name is 4-Chlorophenyl phenyl sulfone,cid_paras is 6621,Molecular_Weight is 252.72,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 252.0011784,Monoisotopic_Mass is 252.0011784,Topological_Polar_Surface_Area is 42.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 306.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessorwhitesolid;[HSDB]Whitepowder;[MSDSonline],Color/Form is Dimorphiccrystals,Odor is Slightaromaticodor,Melting_Point is 98°C,Solubility is At20°Cacetone(74.4g/100mL),toluene(44.4g/100mL),dioxane(65.6g/100mL),isopropanol(21g/100mL),hexane0.4g/100mL),xylene(18.2g/100mL),carbontetrachloride(4.9g/100mL);slightlysolubleinpetether."",""Markup"":[{""Start"":9,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/acetone"",""Type"":""PubChemInternalLink"",""Extra"":""CID-180""",CHEMBL3188889,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][S][C][#N][C][=C][Ring1][=Branch2],CN(C)c1ccc(SC#N)cc1,0.0,0.0,,,1.0,0.0,,0.0,0.0,1.0,,,WCCIEZDFRJREQJ-UHFFFAOYSA-N,,,CHEMBL1190455,,224962.0
+[C][C][=C][C][=C][C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S][C],Cc1cccc(OCC(O)CNC(C)(C)C)c1C,,,,,,,,0.0,,0.0,,,RKUQLAPSGZJLGP-UHFFFAOYSA-N,146256.0,This molecule is an aromatic ether.,CHEMBL347795,,
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,0.0,0.0,0.0,1.0,,0.0,,,0.0,0.0,1.0,1.0,NBNTWDUNCHRWMT-UHFFFAOYSA-N,,,CHEMBL135115,,81217.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O],CCCCCCCCCCCCCCCC(=O)NCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXYVTAGFYLMHSO-UHFFFAOYSA-N,4671.0,"This molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. It has a role as an anti-inflammatory drug, an antihypertensive agent, a neuroprotective agent and an anticonvulsant. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It is functionally related to a hexadecanoic acid.",CHEMBL417675,,
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1],CCCCCCC1CCCC(=O)O1,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,YZRXRLLRSPQHDK-UHFFFAOYSA-N,61204.0,This molecule is a delta-lactone.,CHEMBL372447,,
+[C][C][Branch1][Ring2][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(CC=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,MYHGOWDLVRDUFA-UHFFFAOYSA-N,12255404.0,"cid is 12255404,compound_name is (S)-3-phenylbutanal,cid_paras is 12255404,Molecular_Weight is 148.20,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 148.088815002,Monoisotopic_Mass is 148.088815002,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 114,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187537,,
+[C][C][N][C][C][N][Ring1][=Branch1],C1CNCCN1,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GLUUGHFHXGJENI-UHFFFAOYSA-N,4837.0,This molecule appears as a colorless liquid. Slightly soluble in water and less dense than water. Hence floats on water. Irritates skin and eyes. Toxic by skin absorption and ingestion. Used to make other chemicals.,CHEMBL1412,,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JAGZUIGGHGTFHO-UHFFFAOYSA-N,16237.0,This molecule is a fatty acid ester.,CHEMBL2252095,,
+[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)CC(=O)c1ccccc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GKKZMYDNDDMXSE-UHFFFAOYSA-N,7170.0,This molecule is an aromatic ketone.,CHEMBL3182719,,
+[C][C][C][C][C][C][#C][C][=Branch1][C][=O][O][C],CCCCCC#CC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FRLZQXRXIKQFNS-UHFFFAOYSA-N,8092.0,This molecule is a fatty acid ester.,CHEMBL3185035,,
+[C][C][/C][=C][\C][C][=C][Branch1][C][C][C][C][C][Ring1][=Branch1][=O],CC/C=C\CC1=C(C)CCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,XMLSXPIVAXONDL-PLNGDYQASA-N,1549018.0,This molecule is a cyclic ketone.,CHEMBL2251602,,
+[C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)OC(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WCIQNYOXLZQQMU-UHFFFAOYSA-N,8432.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3185936,,
+[C][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1cccc2nccnc12,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CQLOYHZZZCWHSG-UHFFFAOYSA-N,61670.0,"This molecule is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-5 with a methyl group.",CHEMBL3182614,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][S][O][C][C][C][Branch1][=N][N][C][C][O][C][Branch1][Ring1][O][C][C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][S],COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1,,,,,,,,,,0.0,,,CTMCWCONSULRHO-WQKZQJHCSA-N,11969781.0,"cid is 11969781,compound_name is 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-a-Llyxo-hexopyranosyl]oxy]-, (8S,10S)-,cid_paras is 11969781,Molecular_Weight is 643.6,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 7,Exact_Mass is 643.22649023,Monoisotopic_Mass is 643.22649023,Topological_Polar_Surface_Area is 202,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 1160,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182961,,
+[C][/C][=C][/C][=C][/C][=Branch1][C][=O][O],C/C=C/C=C/C(=O)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WSWCOQWTEOXDQX-MQQKCMAXSA-N,643460.0,This molecule appears as white powder or crystals. Melting point 134.5 °C. Slightly acidic and astringent taste with a faint odor.,CHEMBL250212,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1],CCN(CC)C(=S)[S-],0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,LMBWSYZSUOEYSN-UHFFFAOYSA-M,28343.0,This molecule is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is a conjugate base of a diethyldithiocarbamic acid.,,CCN(CC)C(=S)[S-],
+[O-1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O-1],[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],0.0,0.0,0.0,,,,,0.0,0.0,,1.0,1.0,JFIOVJDNOJYLKP-UHFFFAOYSA-L,,,,[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],
+[Br][C][=C][C][Branch1][C][Br][=C][Branch1][P][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br][C][=C][Ring1][P][Br],Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RZXIRSKYBISPGF-UHFFFAOYSA-N,155166.0,This molecule is an organobromine compound and an aromatic ether.,CHEMBL1568307,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZBMZVLHSJCTVON-UHFFFAOYSA-N,5253.0,This molecule is a nonselective beta-adrenergic blocker used largely in the therapy cardiac arrhythmias. This molecule has been linked to at least one instance of clinically apparent liver injury.,CHEMBL471,,
+[C][C][C][Branch1][#Branch1][O][C][C][C][O][C][O][C][Branch1][C][C][=O],CCC(OCCCOC)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,USDXBNSCKZJDLC-UHFFFAOYSA-N,,,CHEMBL3560265,,
+[C][C][=C][S][C][=N][Ring1][Branch1],Cc1cscn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QMHIMXFNBOYPND-UHFFFAOYSA-N,12748.0,"This molecule is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.",CHEMBL1566946,,
+[N][C][C][C][C][C][C][Ring1][=Branch1][N],NC1CCCCC1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SSJXIUAHEKJCMH-UHFFFAOYSA-N,4610.0,"This molecule appears as a clear to light yellow liquid. Corrosive to the eyes, skin, mouth, throat and stomach. Vapors may irritate eyes.",CHEMBL1356279,,
+[O][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][Branch1][C][Cl][=C][Ring1][N][Cl],O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YJIRZJAZKDWEIJ-UHFFFAOYSA-N,,,CHEMBL3186921,,
+[C][Sn][Branch1][C][C][Branch1][C][Cl][Cl],C[Sn](C)(Cl)Cl,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,PKKGKUDPKRTKLJ-UHFFFAOYSA-L,12955.0,"This molecule is an organotin compound. Tin is a chemical element with the symbol Sn and atomic number 50. It is a natural component of the earth's crust and is obtained chiefly from the mineral cassiterite, where it occurs as tin dioxide. (L307, L309)",,C[Sn](C)(Cl)Cl,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][Cl],CCCCC(CC)C(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WFSGQBNCVASPMW-UHFFFAOYSA-N,,,CHEMBL3182853,,
+[C][C][O][C][C][C][=Branch1][C][=O][O][C][C],CCOCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BHXIWUJLHYHGSJ-UHFFFAOYSA-N,12989.0,"This molecule is a water-white liquid with an ester-like odor. Floats on water. (USCG, 1999)",CHEMBL3561286,,
+[N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1],N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,1.0,LUALIOATIOESLM-UHFFFAOYSA-N,4747.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. This molecule is a first generation antipsychotic. It has a role as a sedative, an adrenergic antagonist and a first generation antipsychotic. It is a nitrile, a member of phenothiazines and a hydroxypiperidine. It derives from a hydride of a 10H-phenothiazine.",CHEMBL251940,,
+[C][N][Branch1][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(N=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MAXCWSIJKVASQC-UHFFFAOYSA-N,,,CHEMBL266169,,
+[O][=N][N][C][C][O][C][C][Ring1][=Branch1],O=NN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZKXDGKXYMTYWTB-UHFFFAOYSA-N,6046.0,"This molecule appears as yellow crystals. Golden liquid with many crystals at 68 °F. (NTP, 1992)",CHEMBL165908,,
+[N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],NC(=O)Nc1nc2ccccc2[nH]1,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,,0.0,LNYZEFQMIURYEI-UHFFFAOYSA-N,32346.0,"This molecule is a beige solid. (NTP, 1992)",CHEMBL1576153,,
+[O][=N][N][C][C][N][C][C][Ring1][=Branch1],O=NN1CCNCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,CVTIZMOISGMZRJ-UHFFFAOYSA-N,21845.0,This molecule is a member of phytanoyl-CoAs.,CHEMBL1333,,
+[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HWHLPVGTWGOCJO-UHFFFAOYSA-N,5572.0,"This molecule is an oral anticholinergic agent used predominantly in the symptomatic therapy of Parkinson disease and movement disorders. This molecule has not been associated with serum enzyme elevations during treatment, but has been implicated in rare cases of acute liver injury.",CHEMBL1490,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][Ring2][Ring1][C],COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,ICPHJSKVAZMKIV-QGZVFWFLSA-N,6603996.0,"cid is 6603996,compound_name is Lopac-S-159,cid_paras is 6603996,Molecular_Weight is 297.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 297.172878976,Monoisotopic_Mass is 297.172878976,Topological_Polar_Surface_Area is 21.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 342,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1618318,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C],COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VHSBBVZJABQOSG-INIZCTEOSA-N,5311064.0,This molecule is a dimethoxybenzene.,CHEMBL493682,,175508.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][/C][=Branch1][P][=N][\C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2,0.0,,,,,0.0,,,,,,,MCMSJVMUSBZUCN-YYDJUVGSSA-N,5537.0,This molecule is a pyridopyrimidine.,CHEMBL285913,,16416.0
+[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Cl][C][=C][Ring2][Ring1][Ring2],Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1,0.0,1.0,0.0,0.0,,,,0.0,1.0,0.0,,,RDFCSSHDJSZMTQ-ZDUSSCGKSA-N,73094.0,This molecule is a sulfonic acid derivative.,CHEMBL466465,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C],CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,1.0,XSCGXQMFQXDFCW-UHFFFAOYSA-N,5568.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.",CHEMBL570,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC(C)(C)NCC(O)c1ccccc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YREYLAVBNPACJM-UHFFFAOYSA-N,5606.0,This molecule is an organochlorine compound.,CHEMBL1159717,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P],CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,,1.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,JOAHPSVPXZTVEP-YXJHDRRASA-N,443951.0,This molecule is an organic molecular entity.,CHEMBL73151,,
+[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],COC(=O)CC(C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZFLPOPCZMXGUOJ-UHFFFAOYSA-N,61290.0,This molecule is a monoterpenoid.,CHEMBL3185204,,
+[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C],CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,MPDGHEJMBKOTSU-YKLVYJNSSA-N,10114.0,"This molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane.",CHEMBL230006,,
+[O][=S][O][C][C][O][Ring1][Branch1],O=S1OCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WDXYVJKNSMILOQ-UHFFFAOYSA-N,,,CHEMBL3561007,,
+[O][C][C][Branch1][C][O][C][Cl],OCC(O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SSZWWUDQMAHNAQ-UHFFFAOYSA-N,7290.0,"This molecule appears as a colorless liquid. Denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL3185949,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][O],COC(C)(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFKRHJVUCZRDTF-UHFFFAOYSA-N,62118.0,"CID is 62118,compound_name is 3-Methoxy-3-methylbutan-1-ol,cid_paras is 62118,Molecular_Weight is 118.17,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 118.099379685,Monoisotopic_Mass is 118.099379685,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 59.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3188023,,
+[C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,1.0,GCKMFJBGXUYNAG-HLXURNFRSA-N,6010.0,"This molecule is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It is functionally related to a testosterone.",CHEMBL1395,,
+[O][C][C][Branch1][C][O][C][O],OCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PEDCQBHIVMGVHV-UHFFFAOYSA-N,753.0,"This molecule appears as a colorless to brown colored liquid. Combustible but may require some effort to ignite., This molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. It is an alditol and a triol., This molecule is an intermediate in carbohydrate and lipid metabolism., This molecule is a Non-Standardized Chemical Allergen. The physiologic effect of glycerin is by means of Increased Histamine Release, and Cell-mediated Immunity, and Increased IgG Production., This molecule is a trihydroxyalcohol with localized osmotic diuretic and laxative effects. This molecule elevates the blood plasma osmolality thereby extracting water from tissues into interstitial fluid and plasma. This agent also prevents water reabsorption in the proximal tubule in the kidney leading to an increase in water and sodium excretion and a reduction in blood volume. Administered rectally, glycerin exerts a hyperosmotic laxative effect by attracting water into the rectum, thereby relieving constipation. In addition, glycerin is used as a solvent, humectant and vehicle in various pharmaceutical preparations., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ophiopogon, Mus musculus, and other organisms with data available., This molecule is an important component of triglycerides (i.e. fats and oils) and of phospholipids. glycerol is a three-carbon substance that forms the backbone of fatty acids in fats. When the body uses stored fat as a source of energy, glycerol and fatty acids are released into the bloodstream. The glycerol component can be converted to glucose by the liver and provides energy for cellular metabolism.",CHEMBL692,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=S(=O)(O)c1ccc(O)c2ncccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LGDFHDKSYGVKDC-UHFFFAOYSA-N,,,CHEMBL2407598,,389587.0
+[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2].[O],Cc1ccc(S(=O)(=O)O)cc1.O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJIFKLIQANRMOU-UHFFFAOYSA-N,,,CHEMBL3183883,,
+[O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1],Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.0,0.0,1.0,,1.0,1.0,0.0,,0.0,0.0,1.0,1.0,ZFVMWEVVKGLCIJ-UHFFFAOYSA-N,73864.0,This molecule is an organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines. It has a role as a metabolite. It is an organofluorine compound and a bisphenol. It is functionally related to a bisphenol A.,CHEMBL1900054,,336873.0
+[C][O][C][Branch1][Ring1][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(OC)(C(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,KWVGIHKZDCUPEU-UHFFFAOYSA-N,90571.0,This molecule is a natural product found in Camellia sinensis with data available.,CHEMBL364734,,115583.0
+[C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][C][C@][Ring1][#Branch1][Ring1][#Branch2][C][C][C@@][Ring1][=Branch1][Branch1][C][C][O],C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@@]3(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,SVURIXNDRWRAFU-OGMFBOKVSA-N,65575.0,This molecule is a cedrane sesquiterpenoid and a tertiary alcohol.,CHEMBL1974890,,
+[C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,,0.0,1.0,0.0,,1.0,1.0,BRPSWMCDEYMRPE-UHFFFAOYSA-N,,,CHEMBL491936,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][O],O=S(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,QAOWNCQODCNURD-UHFFFAOYSA-N,1118.0,"This molecule is generally a colorless liquid. It can also exist as ice- or fiber-like crystals or as a gas. When SO3 is exposed to air, it rapidly takes up water and gives off white fumes. It can react with water to form sulfuric acid. SO3 is also called sulfuric oxide and sulfuric anhydride. It is used in the production of sulfuric acid and other chemicals, and explosives. Sulfuric acid is a clear, colorless, oily liquid that is very corrosive. It is also called sulphine acid, battery acid, and hydrogen sulfate. It is used in the manufacture of fertilizers, explosives, other acids, and glue; in the purifiction of petroleum; in the pickling of metal; and in lead-acid batteries (used in most vehicles).",CHEMBL572964,,
+[O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,0.0,0.0,1.0,1.0,1.0,1.0,0.0,,0.0,1.0,1.0,,UQQYIAVMUUJWGX-UHFFFAOYSA-N,,,CHEMBL3182608,,
+[Fe+2],[Fe+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CWYNVVGOOAEACU-UHFFFAOYSA-N,27284.0,"This molecule is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.",,[Fe+2],
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring1],c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.0,1.0,,0.0,1.0,LHRCREOYAASXPZ-UHFFFAOYSA-N,5889.0,"This molecule appears as white crystals or pale yellow solid. Sublimes. (NTP, 1992)",CHEMBL1346946,,247362.0
+[N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2],Nc1ccc(O)c(N)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XIWMTQIUUWJNRP-UHFFFAOYSA-N,7266.0,"CID is 7266,compound_name is 2,4-Diaminophenol,cid_paras is 7266,Molecular_Weight is 124.14,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 124.063662883,Monoisotopic_Mass is 124.063662883,Topological_Polar_Surface_Area is 72.3,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 97.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2924225,,
+[N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S],Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XPAQFJJCWGSXGJ-UHFFFAOYSA-N,,,CHEMBL350416,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N],Cc1ccc(N)cc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,VOZKAJLKRJDJLL-UHFFFAOYSA-N,7261.0,"This molecule appears as a colorless crystalline solid. Toxic by ingestion and inhalation. Irritates skin and eyes. Slightly soluble in water and neutrally buoyant in water. Decomposes with emission of toxic oxides of nitrogen at high temperatures. Used in making dyes., This molecule is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has a role as a metabolite. It is functionally related to a p-toluidine., This molecule is primarily occupational. Acute (short-term) exposure to high levels of toluene-2,4-diamine in humans has caused severe skin and eye irritation sometimes leading to permanent blindness. Other effects include respiratory problems, stomach gas, rise in blood pressure, dizziness, convulsions, fainting, and coma. No information is available regarding the chronic (long-term) or carcinogenic effects of toluene-2,4-diamine in humans. Chronic animal studies have reported liver injury. In animal studies, toluene-2,4-diamine was carcinogenic following dietary administration, producing a significant increase in the incidence of a large variety of tumor types, including liver, mammary gland, subcutaneous fibromas, lung lymphomas, and leukemia. EPA has classified toluene-2,4-diamine as a Group B2, probable human carcinogen., This molecule is a synthetic, colorless to brown crystalline solid that is soluble in water, ethanol, ether and benzene. It is used primarily as an intermediate in the production of toluene diisocyanate, which is used to produce polyurethane. Small amounts of 2,4-diaminotoluene are also used to produce dyes for textiles, leathers, furs, and wood and biological stains. When heated to decomposition, it emits toxic fumes of nitrogen oxides. The primary routes of potential human exposure to 2,4-diaminotoluene are dermal contact and inhalation. Contact with this chemical can irritate the eyes and skin. It is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Euglena gracilis and Trypanosoma brucei with data available., This molecule belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group.",CHEMBL541230,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2],CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FHIVAFMUCKRCQO-UHFFFAOYSA-N,3017.0,"This molecule is the common name of an organophosphorus pesticide used to control pest insects in soil, on ornamental plants, and on fruit and vegetable field crops. It was formerly used as the active ingredient in household and garden products used to control pests such as flies, fleas, and cockroaches. This molecule is a synthetic chemical, it does not occur naturally in the environment. Pure diazinon is colorless and practically odorless oil. Preparations used in agriculture and by exterminators contain 85-90% diazinon and appear as a pale to dark-brown liquid. This molecule preparations sold in the past for home and garden use contained 1-5% diazinon in a liquid or as solid granules. Most diazinon used is in liquid form, but it is possible to be exposed to the solid form. This molecule does not dissolve easily in water and does not burn easily.",CHEMBL388560,,141808.0
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,AAOVKJBEBIDNHE-UHFFFAOYSA-N,3016.0,"This molecule is an off-white to yellow crystalline powder. Practically odorless. Tasteless at first with a bitter aftertaste. (NTP, 1992), This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound., A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589)  Given diazepam's storied history as a commonly used and effective medication for a variety of indications, contemporary advancements in the formulation and administration of the agent include the development and US FDA approval of an auto-injectable formulation for the rapid treatment of uncontrolled seizures in 2015-2016. Combining diazepam, a proven effective therapy for acute repetitive seizures, with an auto-injector designed for subcutaneous administration that is quickly and easily administered offers the potential for complete, consistent drug absorption and rapid onset of effect. This current development is subsequently an important addition to the rescue therapy tool chest for patients with epilepsy., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with anti-anxiety, sedative, hypnotic and anticonvulsant properties. This molecule potentiates the inhibitory activities of gamma-aminobutyric acid (GABA) by binding to the GABA receptor, located in the limbic system and the hypothalamus. This increases the frequency of chloride channel opening, allowing the flow of chloride ions into the neuron and ultimately leading to membrane hyperpolarization and a decrease in neuronal excitability., This molecule is a natural product found in Physalis angulata, Mentha spicata, and other organisms with data available., This molecule is a benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589).",CHEMBL12,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O],CC(C)(C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IUGYQRQAERSCNH-UHFFFAOYSA-N,6417.0,"This molecule is a colored crystalline solid of low toxicity that is soluble in water, ethyl alcohol and diethyl ether.",CHEMBL322719,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][N+1][=Branch1][C][=O][O-1],CC(C)(CO)[N+](=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVGJRISPEUZYAQ-UHFFFAOYSA-N,,,CHEMBL3187854,,
+[C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][P],CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PQKBPHSEKWERTG-LLVKDONJSA-N,47938.0,Coarse light beige to brown powder. Selective herbicide.,CHEMBL2251729,,
+[C][C][C][C][C][C][C][C][C][C][C][C][S],CCCCCCCCCCCCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNAHIZMDSQCWRP-UHFFFAOYSA-N,8195.0,"This molecule is an oily colorless liquid with a mild skunk odor. Freezing point 19 °F. (USCG, 1999)",CHEMBL3185403,,
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0,,1.0,1.0,0.0,,0.0,0.0,0.0,1.0,,,LEZWWPYKPKIXLL-UHFFFAOYSA-N,3198.0,"This molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL808,,
+[C][S][C][=N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1,0.0,,0.0,1.0,,,,1.0,0.0,0.0,1.0,0.0,LMVPQMGRYSRMIW-KRWDZBQOSA-N,10403199.0,"This molecule is a member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is an imidazolone, a carbohydrazide, an organic sulfide and an imidazole fungicide.",CHEMBL1232792,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCCCCCCc1ccc(O)cc1,0.0,,0.0,,1.0,1.0,,,0.0,,1.0,,KJWMCPYEODZESQ-UHFFFAOYSA-N,66030.0,This molecule is a member of phenols.,CHEMBL194881,,118716.0
+[C][N+1][Branch1][C][C][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1],C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ANGKOCUUWGHLCE-UHFFFAOYSA-N,3494.0,This molecule is a member of benzenes.,CHEMBL1201335,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O],CCC1(c2ccccc2)CCC(=O)NC1=O,,,,,,,,0.0,,0.0,,,JMBQKKAJIKAWKF-UHFFFAOYSA-N,3487.0,This molecule is a member of piperidines.,CHEMBL1102,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MLBVMOWEQCZNCC-OEMFJLHTSA-L,101348392.0,"cid is 101348392,compound_name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy(oxido)phosphoryl]oxy-1-phenylbutan-2-yl]-1-[(3S)-oxolan-3-yl]oxymethanimidate,cid_paras is 101348392,Molecular_Weight is 583.6,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 14,Exact_Mass is 583.17533784,Monoisotopic_Mass is 583.17533784,Topological_Polar_Surface_Area is 195,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is -2,Complexity is 923.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(OP(=O)([O-])[O-])C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,
+[N][C@@H1][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWSXRVCMGQZWBV-WDSKDSINSA-N,124886.0,"This molecule is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a geroprotector, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).",CHEMBL1543,,
+[O][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],OCCN(CCO)c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVQUJEUCFOGFJU-UHFFFAOYSA-N,,,CHEMBL3187164,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][=C][Branch1][C][F][C][=C][Ring1][P][Cl],CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,0.0,MLKCGVHIFJBRCD-UHFFFAOYSA-N,86222.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has a role as a proherbicide.",CHEMBL2145069,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=C][Ring2][Ring1][C],O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,1.0,,1.0,,1.0,0.0,0.0,,1.0,0.0,0.0,0.0,OOUGLTULBSNHNF-UHFFFAOYSA-N,11219835.0,This molecule is a ring assembly and an oxadiazole.,CHEMBL256997,,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][=N],CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RVKCCVTVZORVGD-UHFFFAOYSA-N,92421.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It is functionally related to a trinexapac.",CHEMBL3182004,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,
+[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][Branch1][C][C][C],CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FJDPATXIBIBRIM-UHFFFAOYSA-N,38283.0,This molecule is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It is functionally related to a chrysanthemic acid.,CHEMBL3182113,,
+[C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,0.0,,0.0,,,0.0,,,0.0,,,,JGFDZZLUDWMUQH-UHFFFAOYSA-N,16958.0,This molecule is a quaternary ammonium salt.,CHEMBL1182247,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O],COc1ccccc1NC(=O)CC(C)=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,KYYRTDXOHQYZPO-UHFFFAOYSA-N,,,CHEMBL1873009,,
+[C][N][C][=N][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][NH1][C][=Ring1][Branch2][Ring1][O],Cn1cnc2c(=O)nc(N)[nH]c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UUWJNBOCAPUTBK-UHFFFAOYSA-N,,,CHEMBL1230674,,
+[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][Ring2][Ring1][=C],CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,1.0,0.0,,,0.0,,0.0,,0.0,0.0,,0.0,MUQNGPZZQDCDFT-JNQJZLCISA-N,443943.0,This molecule is an organic molecular entity. It has a role as a SMO receptor agonist.,CHEMBL1200845,,
+[N][=C][Branch1][C][N][N][C][=Branch1][C][=N][N][C][C][O][C][C][Ring1][=Branch1],N=C(N)NC(=N)N1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJHOZAZQWVKILO-UHFFFAOYSA-N,71655.0,This molecule is a member of biguanides.,CHEMBL1490434,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,ZBIAKUMOEKILTF-UHFFFAOYSA-N,3926.0,This molecule is a diarylmethane.,CHEMBL92870,,
+[C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,SVEBYYWCXTVYCR-LBPRGKRZSA-N,17277.0,This molecule is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It is functionally related to an alpha-methyl-L-dopa.,CHEMBL1201233,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,1.0,1.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,GZENKSODFLBBHQ-ILSZZQPISA-N,247839.0,This molecule is a corticosteroid hormone.,CHEMBL1201173,,
+[C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VYVKHNNGDFVQGA-UHFFFAOYSA-N,4031.0,This molecule is a methoxybenzoic acid.,CHEMBL282121,,
+[C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][=N][Ring1][S],CCCCc1cc2ccccc2c(OCCN(C)C)n1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XNMYNYSCEJBRPZ-UHFFFAOYSA-N,6857.0,This molecule is a member of isoquinolines.,CHEMBL127643,,
+[C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O],CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KFQYTPMOWPVWEJ-INIZCTEOSA-N,59227.0,"This molecule is a non-ergot dopamine receptor agonist used in the therapy of Parkinson disease and restless leg syndrome. Administered as a once daily transdermal patch, rotigotine has not been associated with serum enzyme elevations during treatment or with episodes of clinically apparent liver injury.",CHEMBL1303,,
+[C][C][=C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][#Branch1][C][Ring1][Ring2][Branch1][C][C][C],CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DCSCXTJOXBUFGB-JGVFFNPUSA-N,92874.0,"This molecule is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.",CHEMBL2426701,,
+[N][C][=C][Branch1][C][Cl][C][Branch1][C][F][=N][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring1][=N][Cl],Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MEFQWPUMEMWTJP-UHFFFAOYSA-N,50465.0,"This molecule is an aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aminopyridine, an organochlorine compound, an aromatic ether, a monocarboxylic acid and an organofluorine compound.",CHEMBL1895005,,
+[C][O][/N][=C][Branch1][=Branch2][/C][=N][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=C][F],CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,0.0,,0.0,,,,,1.0,0.0,0.0,1.0,,UFEODZBUAFNAEU-NLRVBDNBSA-N,11048796.0,"This molecule is an oxime O-ether that is the O-methyl oxime of (2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone. A fungicide used for disease control of potatoes and a wide range of vegetables. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a member of pyrimidines, a dioxazine, an organofluorine compound, a member of monochlorobenzenes and a strobilurin antifungal agent.",CHEMBL1902591,,
+[O][=C][Branch2][Ring1][C][N][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,,,,,,,,1.0,,0.0,,,YCWSUKQGVSGXJO-UHFFFAOYSA-N,5337997.0,This molecule is a member of benzoic acids.,CHEMBL1309180,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch2],Cc1ccc(C(C)C)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,MGSRCZKZVOBKFT-UHFFFAOYSA-N,6989.0,This molecule is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene.,CHEMBL29411,,
+[O][=C][C][=C][NH1][C][=Branch1][C][=S][NH1][Ring1][#Branch1],O=c1cc[nH]c(=S)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZEMGGZBWXRYJHK-UHFFFAOYSA-N,1269845.0,This molecule is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It is functionally related to a uracil.,CHEMBL345768,,
+[N][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Nc1ccc(Sc2ccc(N)cc2)cc1,0.0,0.0,1.0,,,1.0,0.0,,0.0,0.0,0.0,0.0,ICNFHJVPAJKPHW-UHFFFAOYSA-N,8765.0,"This molecule appears as needles or brown powder. (NTP, 1992)",CHEMBL348856,,
+[C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][=O],CC(=O)OCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTXMVXSTHSMVQF-UHFFFAOYSA-N,8121.0,"This molecule is a colorless liquid with a mild pleasant odor. Density 9.2 lb /gal. Flash point 191 °F. Boiling point 369 °F. Combustible but requires some effort to ignite. Used in the manufacture of perfumes, printing ink, lacquers and resins.",CHEMBL3186227,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O],CCCCCCCCCCCCCCCCCC(=O)OCCO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,RFVNOJDQRGSOEL-UHFFFAOYSA-N,24762.0,"This molecule is an octadecanoate ester composed of repeating 8-40 ethyleneoxy units. It is an ingredient used in cosmetics and beauty products primarily as a surfactant and emulsifier. It has a role as a nonionic surfactant, an emulsifier and a food emulsifier. It is a hydroxypolyether and an octadecanoate ester.",CHEMBL2355383,,
+[C][C][C][C][C][C][C][C],CCCCCCCC,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,TVMXDCGIABBOFY-UHFFFAOYSA-N,356.0,"This molecule is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Produces irritating vapor., This molecule is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic., This molecule is a natural product found in Castanopsis cuspidata, Thymus longicaulis, and other organisms with data available., This molecule is an alkane with the chemical formula C8H18. It has 18 isomers. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. This molecule ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. It is an important constituent of gasoline.",CHEMBL134886,,
+[N][=C][N][C][=Branch1][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C],N=C1NC(=N)c2cc3ccccc3cc21,0.0,1.0,1.0,,,,,1.0,1.0,1.0,1.0,1.0,JAWNWEKHDFBPSG-UHFFFAOYSA-N,,,CHEMBL1492884,,
+[C][=C][C][C][C][=C][C][C][Ring1][Branch2],C1=CCCC=CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VYXHVRARDIDEHS-UHFFFAOYSA-N,8135.0,"CID is 8135,compound_name is CID 8135,cid_paras is 8135,Molecular_Weight is 108.18,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 108.093900383,Monoisotopic_Mass is 108.093900383,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 72.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 2,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid,Color/Form is LIQUID,Boiling_Point is 150.8°C@757MMHG,Melting_Point is -70TO-69°C,Flash_Point is 95°F,Solubility is INSOLINWATER;SOLINBENZENE,CARBONTETRACHLORIDE"",""Markup"":[{""Start"":9,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/WATER"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962"",Density is 0.8818@25°C/4°C",,C1=CCCC=CCC1,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQDUPQYQJKYHQI-UHFFFAOYSA-N,8139.0,This molecule is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.,CHEMBL1894365,,
+[O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][N][Ring1][#Branch1],Oc1ccc(O)c2c(O)cccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NHEVNUARLCWEED-UHFFFAOYSA-N,3083585.0,This molecule is a member of naphthols.,CHEMBL1331245,,243280.0
+[N][#C][S-1],N#C[S-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMZDMBWJUHKJPS-UHFFFAOYSA-M,9322.0,This molecule is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid.,,N#C[S-],
+[C][C][Branch1][C][N][=S],CC(N)=S,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YUKQRDCYNOVPGJ-UHFFFAOYSA-N,2723949.0,This molecule appears as white crystals with a mercaptan odor.,CHEMBL38737,,
+[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C],Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,0.0,,,,,,,,,1.0,1.0,,HXIQYSLFEXIOAV-UHFFFAOYSA-N,7308.0,"This molecule appears as white or light gray to tan powder. (NTP, 1992)",CHEMBL1526319,,293273.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],COc1ccccc1N1CCNCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VNZLQLYBRIOLFZ-UHFFFAOYSA-N,1346.0,This molecule is a member of piperazines.,CHEMBL9666,,2157.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1Nc1ccccc1,0.0,,1.0,,0.0,,,1.0,0.0,1.0,,0.0,NFCPRRWCTNLGSN-UHFFFAOYSA-N,,,CHEMBL1547352,,298562.0
+[C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],CCC[N+]1(C)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YQFWGCSKGJMGHE-UHFFFAOYSA-N,12059918.0,"cid is 12059918,compound_name is 1-Methyl-1-propylpyrrolidinium,cid_paras is 12059918,Molecular_Weight is 128.24,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 2,Exact_Mass is 128.143924578,Monoisotopic_Mass is 128.143924578,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 1,Complexity is 82.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3305958,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][I],CCCCCCCCCCCCCCCCI,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMWHQYDMBYABKL-UHFFFAOYSA-N,,,CHEMBL1233571,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc2[nH]ncc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WSGURAYTCUVDQL-UHFFFAOYSA-N,,,CHEMBL165372,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C],CCC(C)(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,AEXMKKGTQYQZCS-UHFFFAOYSA-N,11229.0,"This molecule is a natural product found in Hypericum rumeliacum, Halocarpus bidwillii, and other organisms with data available., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",CHEMBL3188231,,
+[C][N][C][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,DWPQODZAOSWNHB-UHFFFAOYSA-N,135659063.0,"This molecule is under investigation in clinical trial NCT00637221 (Open Label Study Investigating Safety and Efficacy of This molecule anhydrous 50 mg - 150 mg on Prepulse Inhibition Tests and Continuous Performance Tasks, Adults With Fragile X Syndrome).",CHEMBL239800,,
+[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][=N][C],CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,WYQPLTPSGFELIB-JTQPXKBDSA-N,443936.0,This molecule is a corticosteroid hormone and a butyrate ester.,CHEMBL1201749,,
+[C][=C][C][C][C][=C],C=CCCC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PYGSKMBEVAICCR-UHFFFAOYSA-N,,,CHEMBL31747,,
+[Br][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],BrCCOc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJFOBACUIRKUPN-UHFFFAOYSA-N,,,CHEMBL3188706,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CJBJHOAVZSMMDJ-HEXNFIEUSA-N,213039.0,"This molecule is an antiretroviral protease inhibitor that is used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent, acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with darunavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL1323,,
+[C][C@][O][C@H1][Branch1][#Branch2][C][C@][Ring1][Branch1][Branch1][C][O][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][N][C][Ring1][#C][=O],C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,0.0,,,1.0,,,,,,,1.0,1.0,UIARLYUEJFELEN-LROUJFHJSA-N,126565.0,This molecule is an indolocarbazole.,CHEMBL603469,,209113.0
+[Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@H1][C@H1][Branch1][#Branch2][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,QBYJBZPUGVGKQQ-WVWMLWNASA-N,,,CHEMBL3186986,,
+[C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGEKLUUHTZCSIP-FOGDFJRCSA-N,637531.0,"This molecule is a natural product found in Santolina villosa, Chrysanthemum indicum, and other organisms with data available.",CHEMBL3183823,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2],CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DTGKSKDOIYIVQL-MRTMQBJTSA-N,6321405.0,"This molecule is a natural product found in Curcuma amada, Santolina villosa, and other organisms with data available.",CHEMBL3560760,,
+[C][O][P][Branch1][C][N][=Branch1][C][=S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFVOXLJXJBQDEF-UHFFFAOYSA-N,90479.0,"This molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It is functionally related to an isopropyl salicylate.",CHEMBL3185588,,
+[C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FAFMZORPAAGQFV-BREBYQMCSA-N,,,CHEMBL3187995,,
+[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IJFPVINAQGWBRJ-UHFFFAOYSA-N,33934.0,"This molecule is an oily colorless liquid with a slight ester odor. Denser than water. Insoluble in water. (USCG, 1999)",CHEMBL3186540,,
+[C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBNIPVLIXGKUHK-UHFFFAOYSA-N,,,CHEMBL3187595,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NHTMVDHEPJAVLT-UHFFFAOYSA-N,10907.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound., This molecule is released to the environment through the manufacture, use, and disposal of products associated with the petroleum and gasoline industry. During an accident, 2,2,4-trimethylpentane penetrated the skin of a human which caused necrosis of the skin and tissue in the hand and required surgery. No other information is available on the acute (short-term) effects in humans. Irritation of the lungs, edema, and hemorrhage have been reported in rodents acutely exposed by inhalation and injection. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of 2,2,4-trimethylpentane in humans. Kidney and liver effects have been observed in rats chronically exposed via gavage (experimentally placing the chemical in the stomach) and inhalation. EPA has not classified 2,2,4-trimethylpentane with respect to potential carcinogenicity., This molecule is a natural product found in Zingiber officinale with data available., This molecule is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)",CHEMBL1797261,,
+[C][C][C][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C],CCCSC(=O)N(CCC)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OKUGPJPKMAEJOE-UHFFFAOYSA-N,16003.0,This molecule is a tertiary amine.,CHEMBL1865907,,
+[O][=P][Branch1][=Branch2][O][C][C][Branch1][C][Br][C][Br][Branch1][=Branch2][O][C][C][Branch1][C][Br][C][Br][O][C][C][Branch1][C][Br][C][Br],O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,1.0,,PQYJRMFWJJONBO-UHFFFAOYSA-N,31356.0,"This molecule is a clear colorless to pale yellow viscous liquid. (NTP, 1992)",CHEMBL1904600,,
+[C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O],COc1c(Cl)ccc(Cl)c1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IWEDIXLBFLAXBO-UHFFFAOYSA-N,3030.0,"This molecule is a white solid dissolved in a liquid carrier. The carrier is water emulsifiable. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a herbicide.",CHEMBL476936,,
+[Br][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Brc1ccc(Oc2ccc(Br)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,YAWIAFUBXXPJMQ-UHFFFAOYSA-N,16305.0,"These molecules are organobromine compounds, as well as polybrominated diphenyl ethers containing two bromine atoms. Polybrominated diphenyl ethers (PBDEs) are flame-retardant man-made chemicals found in plastics used in a variety of consumer products to make them difficult to burn. PBDEs exist as mixtures of similar chemicals called congeners. Because they are mixed into plastics and foams rather than bound to them, PBDEs can leave the products that contain them and enter the environment. (L628)",CHEMBL1894292,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Br][Br],ClC(Cl)(Br)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IHUREIPXVFKEDT-UHFFFAOYSA-N,,,,ClC(Cl)(Br)Br,
+[Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Brc1ccc(Br)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SWJPEBQEEAHIGZ-UHFFFAOYSA-N,7804.0,This molecule is a dibromobenzene.,CHEMBL195407,,
+[O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1CCCCC1c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AAIBYZBZXNWTPP-UHFFFAOYSA-N,,,CHEMBL3183424,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=S(=O)([O-])c1ccc2ccccc2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVBGVZZKJNLNJU-UHFFFAOYSA-M,3769791.0,This molecule is a naphthalenemonosulfonate.,,O=S(=O)([O-])c1ccc2ccccc2c1,
+[C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CCC(C)COC(=O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CYGPPWVXOWCHJB-UHFFFAOYSA-N,62445.0,This molecule is a fatty acid ester.,CHEMBL3182254,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O],Cc1ccccc1OCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QJVXBRUGKLCUMY-UHFFFAOYSA-N,,,CHEMBL3182758,,
+[C][C][=C][C][=Branch1][C][=O][C][C][C][C],CC=CC(=O)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FMDLEUPBHMCPQV-UHFFFAOYSA-N,,,CHEMBL3185048,,
+[C][C][C][C][C][C][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAPVNKQEZNTYQV-UHFFFAOYSA-N,,,CHEMBL3188500,,
+[F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][#Branch2][F],Fc1c(F)c(F)c(Br)c(F)c1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XEKTVXADUPBFOA-UHFFFAOYSA-N,,,CHEMBL1231233,,
+[C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCc1ccc(O)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,1.0,0.0,CYYZDBDROVLTJU-UHFFFAOYSA-N,15420.0,This molecule is a member of phenols.,CHEMBL152295,,
+[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C/C=C(\C)C(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,QRGSTISKDZCDHV-XCVCLJGOSA-N,250096.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3186295,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Cl],CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,XLEUIPVVUKAVGL-UHFFFAOYSA-N,21619272.0,"cid is 21619272,compound_name is 2-Acetoxy-5-nitrobenzyl chloride,cid_paras is 21619272,Molecular_Weight is 229.62,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 229.0141854,Monoisotopic_Mass is 229.0141854,Topological_Polar_Surface_Area is 72.1,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 253.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188882,,
+[C][S][C][C][C][N][=C][=S],CSCCCN=C=S,0.0,0.0,0.0,0.0,0.0,,,1.0,,,1.0,1.0,LDKSCZJUIURGMW-UHFFFAOYSA-N,62351.0,This molecule is a natural product found in Brassica oleracea with data available.,CHEMBL3186484,,406522.0
+[C][C][=N][C][Branch1][C][C][O][C][Ring1][=Branch1][C],CC1=NC(C)OC1C,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,0.0,0.0,YFSGRMONVCFYTC-UHFFFAOYSA-N,31492.0,This molecule is an oxazole.,CHEMBL3188899,,
+[C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][/C][Ring1][=C][=N][/N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C][O],CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O,,,,,,,,,,1.0,,,XDXWLKQMMKQXPV-HPNDGRJYSA-N,,,CHEMBL478463,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1],O=C(O)c1ccc(O)nc1,,,,,,,,0.0,,0.0,,,BLHCMGRVFXRYRN-UHFFFAOYSA-N,72924.0,"This molecule is a monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has a role as a mouse metabolite, a human urinary metabolite and an Arabidopsis thaliana metabolite. It is functionally related to a nicotinic acid. It is a conjugate acid of a 6-hydroxynicotinate(1-).",CHEMBL95293,,
+[C][N][C][C][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,,,,,,,,0.0,,0.0,,,VZSXTYKGYWISGQ-UHFFFAOYSA-N,72075.0,This molecule is an aromatic amine.,CHEMBL520400,,
+[C][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O],Cc1ccc2ccc(Cl)cc2n1,,,,,,,,0.0,,0.0,,,WQZQFYRSYLXBGP-UHFFFAOYSA-N,,,CHEMBL3561836,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YTZKOQUCBOVLHL-UHFFFAOYSA-N,7366.0,This molecule is a natural product found in Chrysanthemum indicum and Gossypium hirsutum with data available.,CHEMBL1797277,,
+[O][=C][C][C][C][C][=C][C][C][C][C][C][C][C][C][C][C][Ring1][S],O=C1CCCC=CCCCCCCCCCC1,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,1.0,0.0,ABRIMXGLNHCLIP-UHFFFAOYSA-N,5362736.0,This molecule is a cyclic ketone.,CHEMBL3188464,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCOC(=O)COc1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,UMNOIMVMNARUSB-UHFFFAOYSA-N,4047281.0,This molecule is a monocarboxylic acid.,CHEMBL3186260,,
+[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],1.0,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VQODGRNSFPNSQE-CXSFZGCWSA-L,40468194.0,This molecule is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate.,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)([O-])[O-],
+[C][C][Branch1][C][C][Branch1][C][O][C][#N],CC(C)(O)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MWFMGBPGAXYFAR-UHFFFAOYSA-N,6406.0,"This molecule appears as a colorless liquid. Flash point 165 °F. Lethal by inhalation and highly toxic or lethal by skin absorption. Density 7.8 lb / gal (less dense than water). Vapors heavier than air. Produces toxic oxides of nitrogen during combustion., This molecule is a cyanohydrin., This molecule is a chemical compound of cyanide. It is used in the production of methyl methacrylate, the monomer of the transparent plastic polymethyl methacrylate (PMMA), also known as acrylic.",CHEMBL1231861,,
+[N][O],NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AVXURJPOCDRRFD-UHFFFAOYSA-N,787.0,"This molecule is an odorless white crystalline solid. Sinks and mixes with water. (USCG, 1999)",CHEMBL1191361,,
+[NH3+1][O].[NH3+1][O],[NH3+]O.[NH3+]O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,DQSRBMHZGDUDAB-UHFFFAOYSA-N,,,,[NH3+]O.[NH3+]O,
+[N][C][C][N][C][C][O],NCCNCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LHIJANUOQQMGNT-UHFFFAOYSA-N,8112.0,"This molecule appears as a clear colorless liquid with an ammonia-like odor. Corrosive to tissue. Combustible, but may be difficult to ignite. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used to make other chemicals.",CHEMBL3186403,,
+[N][#C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CC(O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NNICRUQPODTGRU-UHFFFAOYSA-N,10758.0,"Reddish-brown to dark red-brown liquid. (NTP, 1992)",CHEMBL1393845,,
+[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NO)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,VDEUYMSGMPQMIK-UHFFFAOYSA-N,10313.0,"Rhombic crystals or light beige solid. (NTP, 1992)",CHEMBL16300,,
+[O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][S][S][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,0.0,0.0,,,1.0,1.0,0.0,1.0,0.0,1.0,1.0,0.0,AHXGXXJEEHFHDK-UHFFFAOYSA-N,,,CHEMBL1489064,,283765.0
+[C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@@H](C(=O)O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ACWBQPMHZXGDFX-JOCHJYFZSA-N,,,CHEMBL115622,,67406.0
+[C][C][C][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][=O],CCCC(CCC)C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OMOMUFTZPTXCHP-UHFFFAOYSA-N,71113.0,"This molecule is a fatty amide derived from valproic acid. It has a role as a metabolite, a teratogenic agent and a geroprotector. It is functionally related to a valproic acid.",CHEMBL93836,,
+[Cl][V][Branch1][C][Cl][Branch1][Branch2][C][C][=C][C][=C][Ring1][Branch1][C][C][=C][C][=C][Ring1][Branch1],Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1,0.0,,0.0,,0.0,,,1.0,0.0,,0.0,,MDWJZZZKWHLMQP-UHFFFAOYSA-L,,,,Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1,
+[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring1][S][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1,,,,,,,,0.0,,0.0,,,XURCIPRUUASYLR-UHFFFAOYSA-N,155794.0,This molecule is a member of benzimidazoles.,CHEMBL892,,
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C@@H1][Ring2][Ring2][Branch1][O][C],COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,,,,,,,,,,0.0,,,MMUMZMIKZXSFSD-ADSVITMPSA-N,5282209.0,This molecule is an organic molecular entity.,CHEMBL2103886,,
+[C][/C][=Branch2][Ring1][#C][=C][Branch1][S][/O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=C][N][=C][Ring1][Branch1],C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1,,,,,,,,,,1.0,,,JMFOSJNGKJCTMJ-ZHZULCJRSA-N,3033988.0,This molecule is a dichlorobenzene.,CHEMBL2046550,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][C@H1][C@H1][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Cl],NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl,,,,,,,,0.0,,0.0,,,UHLOVGKIEARANS-FZMOHWGLSA-N,5282210.0,This molecule is an organic molecular entity.,CHEMBL3560343,,
+[Cl][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N],Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,,,,,,,,,,1.0,,,ZCJYUTQZBAIHBS-UHFFFAOYSA-N,51755.0,"This molecule is a member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1. It is a member of imidazoles, a dichlorobenzene, an ether and an aryl sulfide.",CHEMBL1651990,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],Nc1ccccc1C(=O)OCC(O)CO,,,,,,,,,,0.0,,,VHWSRELATOUTAG-UHFFFAOYSA-N,,,CHEMBL3187415,,
+[C][C][C][C][C][C][C][C][C][/C][=C][\C][=C][/C][=C][\C][=C][/C][=C][\C][=Branch1][C][=O][O][C][C],CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC,,,,,,,,,,0.0,,,DTEMJWLYSQBXEL-FHLCVKDKSA-N,,,CHEMBL3183842,,
+[C][N][Branch1][C][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=O],CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,,,,,,,,0.0,,0.0,,,KACVTTZEMNWITH-UHFFFAOYSA-N,,,CHEMBL2110673,,
+[C][C][C][C][C][C][C][C][C][O][C][C][C][O][Ring1][Ring1],CCCCCCCCCOCC1CO1,,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEKXMAURKVLACV-UHFFFAOYSA-N,,,CHEMBL3181869,,
+[C][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O][C][C],CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC,,,,,,,,,,0.0,,,ZLVMAMIPILWYHQ-INIZCTEOSA-N,71137.0,This molecule is an organic molecular entity.,CHEMBL2106351,,
+[C][C][Branch1][C][C][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,,,,,,,,0.0,,0.0,,,UCEWGESNIULAGX-UHFFFAOYSA-N,52195.0,This molecule is a member of fluorenes.,CHEMBL1201242,,
+[N][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],N#CCc1ccccc1[N+](=O)[O-],0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YPRFCQAWSNWRLM-UHFFFAOYSA-N,11888.0,"This molecule is a light brown solid. (NTP, 1992)",CHEMBL1300441,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc(CCO)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IKMXRUOZUUKSON-UHFFFAOYSA-N,7494.0,"This molecule appears as yellow needles (from aqueous methanol) or orange solid. (NTP, 1992)",CHEMBL1485974,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=[N+]([O-])c1cccc(O)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,RTZZCYNQPHTPPL-UHFFFAOYSA-N,11137.0,"This molecule is a colorless to pale yellow crystalline solid. Sinks in and mixes with water. (USCG, 1999)",CHEMBL13888,,
+[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],Cc1ccc2ccccc2c1[N+](=O)[O-],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IZNWACYOILBFEG-UHFFFAOYSA-N,13432.0,"This molecule is a yellow solid. (NTP, 1992)",CHEMBL1452824,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O],O=[N+]([O-])c1ccccc1CCO,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLRIOXRBAPBGEI-UHFFFAOYSA-N,27054.0,"This molecule appears as needles dark brown liquid. (NTP, 1992)",CHEMBL2137523,,
+[O][=C][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1],O=C1CCCC(=O)C1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HJSLFCCWAKVHIW-UHFFFAOYSA-N,10434.0,This molecule is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a beta-diketone and a cyclohexanedione.,CHEMBL363919,,
+[C][O][C][=C][C][Branch2][Ring1][=N][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch2][O],COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,0.0,0.0,,,1.0,0.0,1.0,1.0,0.0,1.0,1.0,1.0,VFLDPWHFBUODDF-FCXRPNKRSA-N,969516.0,"This molecule appears as orange-yellow needles. (NTP, 1992)",CHEMBL140,,
+[C][C][O][C][Branch1][C][N][=O],CCOC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JOYRKODLDBILNP-UHFFFAOYSA-N,5641.0,"This molecule appears as odorless colorless crystals or white powder. Sublimes readily at 217 °F and 54 mmHg. Cooling saline taste., This molecule is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen., This molecule was determined to be carcinogenic and was removed from the Canadian, US, and UK markets in 1963., This molecule is used as an intermediate in the synthesis of a number of chemicals. Acute (short-term) exposure of humans to high levels of ethyl carbamate may result in injury to the kidneys and liver and induce vomiting, coma, or hemorrhages. No information is available on the chronic (long-term), reproductive, or developmental effects of ethyl carbamate in humans. An increased incidence of lung tumors has been observed in rodents exposed to ethyl carbamate by oral or inhalation exposure. The International Agency for Research on Cancer (IARC) has classifed ethyl carbamate as a Group 2B, possibly carcinogenic to humans., This molecule is a colorless and odorless, crystalline compound that emits toxic fumes of nitrogen oxides when heated to decomposition. Urethan is mainly used in the production of amino resins, but is also used in the manufacture of pesticides, fumigants, cosmetics and pharmaceuticals. Exposure to urethan can affect the central nervous system, liver and can cause bone marrow suppression. Urethan is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Trypanosoma brucei with data available., This molecule is an ester of carbamic acid.  It is not a component of polyurethanes.  Urethane can be produced by the reaction of ammonia with ethyl chloroformate or by heating urea nitrate and ethyl alcohol. It was first prepared in the mid 1800’s. Ethyl carbamate was used as an antineoplastic agent in the treatment of multiple myeloma before it was found in 1943 to be toxic, carcinogenic and largely ineffective. Japanese usage in medical injections continued and from 1950 to 1975. Ethyl carbamate has now been withdrawn from pharmaceutical use. However, small quantities of ethyl carbamate are also used in laboratories as an anesthetic for animals. Studies have shown that most, if not all, yeast-fermented alcoholic beverages contain traces of ethyl carbamate (15 ppb to 12 ppm). Other foods and beverages prepared by means of fermentation also contain ethyl carbamate. For example, bread has been found to contain 2 ppb while as much as 20 ppb has been found in some samples of soy sauce.  “Natural” ethyl carbamate is formed during distillation from natural precursors such as cyanide, urea, citrulline and other N-carbamoyl compounds.",CHEMBL462547,,
+[N][C][Branch1][C][N][=O],NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSQUKJJJFZCRTK-UHFFFAOYSA-N,1176.0,"This molecule appears as solid odorless white crystals or pellets. Density 1.335 g /cc. Noncombustible., This molecule is a carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It is functionally related to a carbonic acid. It is a tautomer of a carbamimidic acid., A compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids., This molecule is a nitrogenous compound containing a carbonyl group attached to two amine groups with osmotic diuretic activity. In vivo, urea is formed in the liver via the urea cycle from ammonia and is the final end product of protein metabolism. Administration of urea elevates blood plasma osmolality, resulting in enhanced flow of water from tissues, including the brain, cerebrospinal fluid and eye, into interstitial fluid and plasma, thereby decreasing pressure in those tissues and increasing urine outflow., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Panaeolus antillarum, Ascochyta medicaginicola, and other organisms with data available., This molecule is a mineral with formula of CO(N3-H2)2 or CO(NH2)2. The corresponding IMA (International Mineralogical Association) number is IMA1972-031. The IMA symbol is Ur.",CHEMBL985,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring2],COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ICMGLRUYEQNHPF-UHFFFAOYSA-N,5639.0,This molecule is a member of piperazines.,CHEMBL279229,,
+[O][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][#Branch1],O=c1cc[nH]c(=O)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISAKRJDGNUQOIC-UHFFFAOYSA-N,1174.0,"This molecule is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ficus septica, Fritillaria cirrhosa, and other organisms with data available.",CHEMBL566,,
+[C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CCc1ccc(Br)cc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,URFPRAHGGBYNPW-UHFFFAOYSA-N,,,CHEMBL3188177,,
+[C][C][C][C][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl],CCCC[Sn](Cl)(Cl)Cl,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YMLFYGFCXGNERH-UHFFFAOYSA-K,14236.0,"This molecule is an organotin compound. Tin is a chemical element with the symbol Sn and atomic number 50. It is a natural component of the earth's crust and is obtained chiefly from the mineral cassiterite, where it occurs as tin dioxide. (L307, L309)",,CCCC[Sn](Cl)(Cl)Cl,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N],O=C(O)c1ccc2cc(C(=O)O)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXOHFPCZGPKIRD-UHFFFAOYSA-N,14357.0,This molecule is a dicarboxylic acid. It derives from a hydride of a naphthalene.,CHEMBL1205452,,
+[C][O][/C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][C][=N][Ring1][#C],CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,,,WFDXOXNFNRHQEC-GHRIWEEISA-N,3034285.0,"This molecule is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant, an antifungal agrochemical and a quinone outside inhibitor. It is a nitrile, an aryloxypyrimidine, an enoate ester, an enol ether, a methyl ester and a methoxyacrylate strobilurin antifungal agent.",CHEMBL230001,,
+[C][C][C][O][C][C][Branch1][C][C][O],CCCOCC(C)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FENFUOGYJVOCRY-UHFFFAOYSA-N,15286.0,"CID is 15286,compound_name is 1-Propoxy-2-propanol,cid_paras is 15286,Molecular_Weight is 118.17,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 118.099379685,Monoisotopic_Mass is 118.099379685,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 45.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid,Boiling_Point is 150.2°C,Flash_Point is 48°C(118°F)-closedcup,Solubility is Misciblewithwater,Density is 0.8886g/cucmat20°C",CHEMBL1487817,,
+[C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring1][Cl],C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JEDYYFXHPAIBGR-UHFFFAOYSA-N,11826859.0,This molecule is under investigation in clinical trial NCT03760328 (Effect of Upper Airway Stimulation in Patients With Obstructive Sleep Apnea).,CHEMBL1867342,,
+[C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C],CCCCCCC(CO)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMVBHZBLHNOQON-UHFFFAOYSA-N,19800.0,"This molecule is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.",CHEMBL3183262,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][=N],O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CARJPEPCULYFFP-UHFFFAOYSA-M,,,,O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1,
+[C][O][/N][=C][Branch2][Ring2][=C][/C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#C][C][N+1][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=Ring1][=Branch2][C][S][C@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QDUIJCOKQCCXQY-HEOFFLBTSA-N,,,CHEMBL472175,,
+[C][O][C][Branch1][C][C][C][C][O],COC(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JSGVZVOGOQILFM-UHFFFAOYSA-N,17291.0,"This molecule is a primary alcohol that is butane-1,3-diol in which the hydroxy group at position 3 is replaced by a methoxy group. It is a primary alcohol and an ether. It is functionally related to a butane-1,3-diol.",CHEMBL3186019,,
+[C][O][/N][=C][Branch2][Ring2][S][/C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][C][S][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DASYMCLQENWCJG-VCUHZILTSA-N,,,CHEMBL2365687,,
+[C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ABJKWBDEJIDSJZ-UHFFFAOYSA-N,2484.0,"These molecules is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a tertiary amine and a member of naphthalenes.",CHEMBL990,,
+[C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1],CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,0.0,0.0,,0.0,,0.0,0.0,,0.0,,,0.0,RHLJLALHBZGAFM-UHFFFAOYSA-N,2472.0,This molecule is a member of quinazolines.,CHEMBL188185,,
+[C][C][Branch1][C][C][Branch1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O],CC(C)(S)C(=O)N[C@@H](CS)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VUAFHZCUKUDDBC-BYPYZUCNSA-N,656604.0,This molecule is an organic molecular entity.,CHEMBL80830,,
+[C][/C][=Branch2][Branch1][=N][=C][Branch1][S][\C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][S][/C][Branch1][S][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][/C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,IWXAZSAGYJHXPX-LYWFMZLMSA-N,20054849.0,"cid is 20054849,compound_name is Bisbentiamine disulfide,cid_paras is 20054849,Molecular_Weight is 770.9,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 19,Exact_Mass is 770.26687344,Monoisotopic_Mass is 770.26687344,Topological_Polar_Surface_Area is 247,""Unit"":""Ų"",Heavy_Atom_Count is 54,Formal_Charge is 0,Complexity is 1200,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2105814,,
+[C][C][#C][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][N][O][C@H1][Ring1][#C][C][C@H1][Ring2][Ring1][C][O],CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,,,0.0,CTPOHARTNNSRSR-APJZLKAGSA-M,154824089.0,"This molecule is a monocarboxylic acid anion that is conjugate base of beraprost, arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a beraprost.",,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)[O-])cccc3C21,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)CCCCCCCC(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RISLXYINQFKFRL-UHFFFAOYSA-N,,,CHEMBL3182086,,
+[C][=C][C][Br],C=CCBr,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BHELZAPQIKSEDF-UHFFFAOYSA-N,7841.0,"This molecule appears as a clear colorless to light yellow liquid with an irritating unpleasant odor. Flash point 30 °F. Irritates eyes, skin, and respiratory system. Toxic by skin absorption. Denser than water and slightly soluble in water.",CHEMBL1429506,,
+[C][C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C],CCC1(C2=NCCN2)Cc2ccccc2O1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,RATZLMXRALDSJW-UHFFFAOYSA-N,72016.0,This molecule is a member of 1-benzofurans.,CHEMBL57895,,31186.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2],Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,BCTQJXQXJVLSIG-UHFFFAOYSA-N,41632.0,"This molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether and a benzanilide fungicide.",CHEMBL1615095,,
+[C][S][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][C][=C][Ring1][#C],CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZJKNESGOIKRXQY-UHFFFAOYSA-N,53708.0,This molecule is an aromatic ketone.,CHEMBL249856,,
+[C][N][Branch1][C][C][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ODQWQRRAPPTVAG-GZTJUZNOSA-N,,,CHEMBL860,,21960.0
+[C][C][=C][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][O][C][C][C][C][C][C][C][C][C][C][N+1][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,,0.0,,PCSWXVJAIHCTMO-UHFFFAOYSA-P,2993.0,"This molecule is a quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has a role as an antifungal agent, an antineoplastic agent, an antiseptic drug and a mitochondrial NADH:ubiquinone reductase inhibitor.",CHEMBL333826,,
+[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C)CCOC(=O)COc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XZTYGFHCIAKPGJ-UHFFFAOYSA-N,4039.0,This molecule is a monocarboxylic acid.,CHEMBL64545,,
+[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1],CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,UIAYVIIHMORPSJ-UHFFFAOYSA-N,2753.0,This molecule is a member of quinolines.,CHEMBL34431,,17079.0
+[N][=C][Branch1][C][N][N][C][=Branch1][C][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],N=C(N)NC(=N)NCCc1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ICFJFFQQTFMIBG-UHFFFAOYSA-N,8249.0,"This molecule is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent, a geroprotector and a hypoglycemic agent. It is functionally related to a biguanide.",CHEMBL170988,,
+[C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C],C=CCOC(=O)CCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFLWLDDOGSNSKO-UHFFFAOYSA-N,61410.0,"This molecule is a clear very slightly yellow liquid with a fruity odor. (NTP, 1992)",CHEMBL1506537,,
+[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N],COc1cc([N+](=O)[O-])ccc1N,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GVBHRNIWBGTNQA-UHFFFAOYSA-N,,,CHEMBL1518220,,
+[C][=C][C][S][S][C][C][C],C=CCSSCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FCSSPCOFDUKHPV-UHFFFAOYSA-N,16591.0,"This molecule is a clear pale yellow liquid with a pungent odor. (NTP, 1992)",CHEMBL3187351,,
+[C][=C][C][N][C][Branch1][C][N][=S],C=CCNC(N)=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HTKFORQRBXIQHD-UHFFFAOYSA-N,1549517.0,"This molecule is a white crystalline solid with a slight garlic odor. (NTP, 1992)",CHEMBL1451910,,
+[C][Si][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[Si](Cl)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,OJZNZOXALZKPEA-UHFFFAOYSA-N,,,CHEMBL3182736,,
+[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O],CC(C)C(O)C(C)(C)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JCTXKRPTIMZBJT-UHFFFAOYSA-N,,,CHEMBL3184961,,
+[C][C@][C][C][C@@H1][C@H1][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,UBWXUGDQUBIEIZ-QNTYDACNSA-N,229455.0,This molecule is a 3-phenylpropionate ester. It has a role as an anabolic agent and an androgen. It is functionally related to a nandrolone.,CHEMBL1200412,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C],CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,JKWKMORAXJQQSR-MOPIKTETSA-N,9677.0,This molecule is a steroid ester.,CHEMBL1200946,,
+[C][C@][C][C][C@@H1][C@H1][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,NPAGDVCDWIYMMC-IZPLOLCNSA-N,9904.0,"This molecule is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.",CHEMBL757,,
+[C][C][C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][Ring1][C][C][C][Ring2][Ring1][Branch2][=Ring1][N],CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RQTOOFIXOKYGAN-UHFFFAOYSA-N,50294.0,"This molecule is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).",CHEMBL746,,
+[Cl][Nd][Branch1][C][Cl][Cl],Cl[Nd](Cl)Cl,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ATINCSYRHURBSP-UHFFFAOYSA-K,,,,Cl[Nd](Cl)Cl,
+[C][C][O][Si][Branch1][=C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDUKMRHNZZLJRB-UHFFFAOYSA-N,,,CHEMBL3187959,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CCOC(=O)c1ccc(N(C)C)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FZUGPQWGEGAKET-UHFFFAOYSA-N,25127.0,"This molecule is a benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is a benzoate ester, a tertiary amino compound and an ethyl ester.",CHEMBL3185245,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(=O)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JDQVBGQWADMTAM-UHFFFAOYSA-N,7655.0,This molecule is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It is functionally related to a 2-phenylethanol and an isobutyric acid.,CHEMBL3184929,,
+[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OCC=Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WJSDHUCWMSHDCR-UHFFFAOYSA-N,7660.0,"This molecule is a natural product found in Nicotiana bonariensis, Nicotiana langsdorffii, and other organisms with data available.",CHEMBL3185011,,
+[O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],OCCc1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BXGYBSJAZFGIPX-UHFFFAOYSA-N,7675.0,"CID is 7675,compound_name is 2-Pyridineethanol,cid_paras is 7675,Molecular_Weight is 123.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 123.068413911,Monoisotopic_Mass is 123.068413911,Topological_Polar_Surface_Area is 33.1,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 75.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid,Boiling_Point is 190°C@200mmHg;170°C@100mmHg,Melting_Point is -7.8°C,Solubility is Verysolubleinalcohol,chloroform;slightlysolubleinether"",""Markup"":[{""Start"":25,""Length"":10,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/chloroform"",""Type"":""PubChemInternalLink"",""Extra"":""CID-6212,Density is 1.091@25°C/0°C",CHEMBL3186451,,
+[C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCNc1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GUYMMHOQXYZMJQ-UHFFFAOYSA-N,7603.0,This molecule appears as a light amber liquid. Less dense than water and insoluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make other chemicals.,CHEMBL3182610,,
+[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],c1ccc(Oc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,USIUVYZYUHIAEV-UHFFFAOYSA-N,7583.0,"This molecule appears as colorless liquid with a mild pleasant odor. May float or sink in water. Freezing point is 81 °F. (USCG, 1999)",CHEMBL38934,,18723.0
+[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFBPFSWMIHJQDM-UHFFFAOYSA-N,7515.0,"This molecule appears as a colorless to brown viscous liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals., This molecule is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It is functionally related to an aniline., This molecule is a natural product found in Lupinus albus and Camellia sinensis with data available.",CHEMBL170781,,
+[N][#C][C][=C][C][=C][C][=N][Ring1][=Branch1],N#Cc1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFNVQNRYTPFDDP-UHFFFAOYSA-N,7522.0,This molecule is a cyanopyridine carrying the cyano group at position 2.,CHEMBL3185861,,
+[O][N][=C][C][C][C][C][C][Ring1][=Branch1],ON=C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEZUQRBDRNJBJY-UHFFFAOYSA-N,7517.0,"Prisms, liquid or light tan crystalline solid. (NTP, 1992)",CHEMBL137035,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)c1ccccc1C(=O)OCc1ccccc1,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,XIKIUQUXDNHBFR-UHFFFAOYSA-N,31736.0,This molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It is functionally related to a benzyl alcohol.,CHEMBL1466083,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O],COc1ccccc1NC(=O)c1cc2ccccc2cc1O,0.0,0.0,1.0,1.0,,0.0,,,0.0,,,,AQYMRQUYPFCXDM-UHFFFAOYSA-N,,,CHEMBL2094499,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O],O=C(Oc1ccccc1)c1ccc2ccccc2c1O,0.0,0.0,,,,0.0,0.0,0.0,1.0,0.0,,0.0,QHDYIMWKSCJTIM-UHFFFAOYSA-N,,,CHEMBL3186248,,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Branch1][C][O][=C][Ring2][Ring1][C],COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,SODJJEXAWOSSON-UHFFFAOYSA-N,8570.0,"CID is 8570,compound_name is 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone,cid_paras is 8570,Molecular_Weight is 274.27,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 274.08412354,Monoisotopic_Mass is 274.08412354,Topological_Polar_Surface_Area is 76,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 302.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Color/Form is Crystals,Melting_Point is 139.1°C",CHEMBL1598017,,311394.0
+[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CJFLBOQMPJCWLR-UHFFFAOYSA-N,,,CHEMBL3184158,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][S],O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MWAGUKZCDDRDCS-UHFFFAOYSA-N,,,CHEMBL2270117,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],COc1ccc(OC)c(OC)c1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,AGIQIOSHSMJYJP-UHFFFAOYSA-N,67284.0,This molecule is a member of methoxybenzenes.,CHEMBL1668605,,319341.0
+[C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UZFLPKAIBPNNCA-BQYQJAHWSA-N,5282108.0,"This molecule is an ionone, an enone and a methyl ketone.",CHEMBL472877,,
+[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],O=c1ccc2ccccc2o1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,323.0,"This molecule appears as colorless crystals, flakes or colorless to white powder with a pleasant fragrant vanilla odor and a bitter aromatic burning taste. (NTP, 1992)",CHEMBL6466,,
+[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2],COc1ccc(N)c(C)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CDGNLUSBENXDGG-UHFFFAOYSA-N,7610.0,"Crystals or brick red liquid. (NTP, 1992)",CHEMBL1361784,,
+[C][N][C@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2],CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,0.0,,,0.0,0.0,,,,1.0,,1.0,1.0,NNJPGOLRFBJNIW-HNNXBMFYSA-N,220401.0,"This molecule is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound.",CHEMBL312862,,
+[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(=O)OCCC(C)CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DGKXDLCVQSQVBC-UHFFFAOYSA-N,,,CHEMBL3188283,,
+[Co+2],[Co+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XLJKHNWPARRRJB-UHFFFAOYSA-N,104729.0,"This molecule is a divalent metal cation, a cobalt cation and a monoatomic dication. It has a role as a cofactor.",,[Co+2],
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][=C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2],COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,OROGSEYTTFOCAN-DNJOTXNNSA-N,5284371.0,"This molecule appears as colorless to white crystalline solid or white powder. Sublimes at 284 °F. Odorless. Bitter taste. pH (saturated aqueous solution) 9.8. (NTP, 1992)",CHEMBL485,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],CCCCCCCCCCCC(=O)OCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ARIWANIATODDMH-UHFFFAOYSA-N,14871.0,This molecule is a 1-monoglyceride with dodecanoyl (lauroyl) as the acyl group. It is a 1-monoglyceride and a dodecanoate ester.,CHEMBL510533,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N],CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BXNANOICGRISHX-UHFFFAOYSA-N,2871.0,"This molecule appears as slightly brownish crystals with a slight sulfurous odor. Used for the control of a wide variety of livestock insects including cattle grubs, lice, scabies, flies, and ticks; the common ectoparasites of sheep, goats, horse, swine, and poultry as well as for screwworms in all these animals. (EPA, 1998)",CHEMBL251680,,
+[C][C][C][C][=C][Branch1][=N][O][C][C][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1][O],CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,MWYHLEQJTQJHSS-UHFFFAOYSA-N,3969.0,"This molecule is a member of the class of acetophenones that is 1-phenylethanone substituted at position 2 by a hydroxy group, a propyl group at position 3 and a 4-(1H-tetrazol-5-yl)butoxy group at position 4. A leukotriene antagonist, it exhibits anti-asthmatic activity. It has a role as a leukotriene antagonist and an anti-asthmatic drug. It is a member of tetrazoles, a member of acetophenones, a member of phenols and an aromatic ether.",CHEMBL162358,,95530.0
+[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Cu+2],CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],0.0,,,,,1.0,,,1.0,1.0,,0.0,ZOUQIAGHKFLHIA-UHFFFAOYSA-L,,,,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],
+[C][C][C][C][N+1][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCCC[n+]1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DADKKHHMGSWSPH-UHFFFAOYSA-N,3510569.0,"cid is 3510569,compound_name is 1-Butyl-3-methylpyridinium,cid_paras is 3510569,Molecular_Weight is 150.24,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 3,Exact_Mass is 150.128274515,Monoisotopic_Mass is 150.128274515,Topological_Polar_Surface_Area is 3.9,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 101,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1194342,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][S],O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FPKCTSIVDAWGFA-UHFFFAOYSA-N,,,CHEMBL3186676,,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Cc1nc2ccccc2s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DXYYSGDWQCSKKO-UHFFFAOYSA-N,8446.0,This molecule is a natural product found in Camellia sinensis var. assamica and Camellia sinensis with data available.,CHEMBL2393325,,
+[N][#C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],N#Cc1c2ccccc2cc2ccccc12,0.0,,,,,,,,0.0,,1.0,1.0,KEQZHLAEKAVZLY-UHFFFAOYSA-N,,,CHEMBL3185506,,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CC=C(c1ccccc1)c1ccccc1,0.0,0.0,,,0.0,0.0,,1.0,0.0,,1.0,,MWAFWBDWAWZJGK-UHFFFAOYSA-N,,,CHEMBL3182992,,
+[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,0.0,,0.0,,0.0,,0.0,0.0,1.0,,,,WDZGGAFMGIOIQS-DHZHZOJOSA-N,,,CHEMBL106771,,61811.0
+[C][C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],CCC1(c2cnc[nH]2)Cc2ccccc2C1,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,HSWPZIDYAHLZDD-UHFFFAOYSA-N,71310.0,This molecule is a synthetic α2 adrenoceptor antagonistused to reverse the sedative and analgesic effects of dexmedetomidine and medetomidine in dogs. It has also been undergone research as a potential anti-Parkinsonian drug for humans.,CHEMBL353972,,
+[C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVDDUSFOSWWJJH-UHFFFAOYSA-N,,,CHEMBL1229271,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@@H1][Branch1][C][O][C][=C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][Ring1][S],COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ASUTZQLVASHGKV-JDFRZJQESA-N,9651.0,This molecule is an oral acetylcholinesterase inhibitor used for therapy of Alzheimer disease. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and has not been implicated as a cause of clinically apparent liver injury.,CHEMBL659,,
+[C][C][C][C][C][=O],CCCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HGBOYTHUEUWSSQ-UHFFFAOYSA-N,8063.0,"This molecule appears as a colorless liquid. Slightly soluble in water and less dense than water. Flash point 54 °F. Vapors heavier than air. Used to make artificial flavorings and rubber., This molecule is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite., This molecule is a solid. This compound belongs to the polyamines. These are compounds containing more than one amine group. This drug targets the protein cAMP-dependent protein kinase catalytic subunit alpha., This molecule is a natural product found in Cichorium endivia, Castanopsis cuspidata, and other organisms with data available.",CHEMBL18602,,
+[O][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JFCQEDHGNNZCLN-UHFFFAOYSA-N,743.0,"This molecule appears as colorless crystals or white solid. (NTP, 1992)",CHEMBL1162495,,
+[C][C][C][C][C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,0.0,0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,0.0,WPSYTTKBGAZSCX-UHFFFAOYSA-N,2798.0,This molecule is an organic amino compound and a member of benzenes.,CHEMBL9484,,2049.0
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BGRJTUBHPOOWDU-UHFFFAOYSA-N,5355.0,"This molecule is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides.",CHEMBL26,,
+[O][=C][O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Ring1][=N][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2][Br][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring2][Ring1][S],O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,0.0,0.0,,,0.0,0.0,,0.0,0.0,1.0,,,ZYIBVBKZZZDFOY-UHFFFAOYSA-N,83511.0,"These molecules is a xanthene dye that is fluorescein in which the hydrogens at positions 2',4',5' and 7' are replaced by bromo groups, and the hydrogens at positions 4,5,6 and 7 are replaced by chloro groups. It is a red synthetic pigment which is widely used in colored cosmetics (e.g. lipsticks and blushers). It has a role as a fluorescent dye. It is a xanthene dye, a member of 2-benzofurans, a gamma-lactone, an organic heteropentacyclic compound, a polyphenol, an oxaspiro compound, a dibromobenzene and a tetrachlorobenzene. It is functionally related to a fluorescein (lactone form).",CHEMBL1580759,,307100.0
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1],C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-],1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PBKZPPIHUVSDNM-WNHSNXHDSA-M,24776140.0,This molecule is a steroid acid anion. It is a conjugate base of a canrenoic acid.,,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZVFDTKUVRCTHQE-UHFFFAOYSA-N,33599.0,"This molecule appears as colorless liquid. May float or sink in water. (USCG, 1999)",CHEMBL3183266,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2],CC(=O)c1ccc(C(C)=O)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKBBQSLSGRSQAJ-UHFFFAOYSA-N,,,CHEMBL3186189,,
+[C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C],CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DROMNWUQASBTFM-UHFFFAOYSA-N,6787.0,"This molecule is an odorless colorless liquid. (USCG, 1999)",CHEMBL3186308,,
+[C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],CN(C)c1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHYFNPMBLIVWCW-UHFFFAOYSA-N,14284.0,This molecule is a dialkylarylamine and a tertiary amino compound.,CHEMBL3561645,,441710.0
+[F][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch2][O][C][C][N][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S],Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,0.0,,0.0,,,0.0,,,,,,,NAUWTFJOPJWYOT-UHFFFAOYSA-N,3455.0,"This molecule is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an organofluorine compound, a tertiary amino compound and an ether. It is a conjugate base of a vanoxerine(2+).",CHEMBL281594,,
+[C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,0.0,,0.0,,,,,1.0,0.0,1.0,,,ZZYSLNWGKKDOML-UHFFFAOYSA-N,86354.0,This molecule is a pyrazole acaricide and a pyrazole insecticide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.,CHEMBL1897070,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OKISUZLXOYGIFP-UHFFFAOYSA-N,7034.0,This molecule is a member of benzophenones.,CHEMBL1870191,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,IMSSROKUHAOUJS-MJCUULBUSA-N,6291.0,"This molecule is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It is functionally related to a 17beta-estradiol.",CHEMBL1201151,,
+[C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][C],C=C(C#N)C(=O)OCC,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,FGBJXOREULPLGL-UHFFFAOYSA-N,81530.0,"This molecule is a chemical compound of cyanide. It is used as the main component of certain cyanoacrylate glues, such as the well known Super Glue and Krazy Glue. (L605)",CHEMBL1564920,,
+[C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][C][C][C][=Branch1][C][=O][O],Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MYDPDVXVDQMNLD-UHFFFAOYSA-N,,,CHEMBL3182052,,
+[O][=C][Branch1][C][O][C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C@H1][Ring2][Ring1][Ring2][O][C][C][C][C][Ring2][Ring1][=N],O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1,0.0,0.0,0.0,0.0,,,,1.0,0.0,,0.0,,KMNLXCBYBKHKSK-BKMJKUGQSA-N,15235356.0,"cid is 15235356,compound_name is 1-{3-[([1,1'-Biphenyl]-4-yl)methyl]-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}cyclopentane-1-carboxylic acid,cid_paras is 15235356,Molecular_Weight is 428.5,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 428.19875937,Monoisotopic_Mass is 428.19875937,Topological_Polar_Surface_Area is 66.8,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 627,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL51770,,25306.0
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][O],Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,0.0,0.0,0.0,,0.0,0.0,1.0,1.0,0.0,0.0,,,OMSPUVWUIHNYCS-UHFFFAOYSA-N,,,CHEMBL3186355,,
+[C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][Branch1],Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEYPDXWCYTVSDN-UHFFFAOYSA-N,,,CHEMBL608990,,208623.0
+[C][N][C][=Branch1][C][=O][C@H1][O][C@@H1][Branch2][Ring2][N][N][C][=N][C][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][N],CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PKUZHLZHLVHAIO-QYUDBREXSA-N,,,CHEMBL116878,,70160.0
+[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][Ring2],NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,0.0,,1.0,,,0.0,,,0.0,,,1.0,TVBUSVDXSSKDSK-UHFFFAOYSA-N,,,CHEMBL3188947,,
+[N][C][=Branch1][C][=O][N][Branch1][C][O][C@@H1][C][=C][C@H1][Branch2][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][Ring2],NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1,0.0,0.0,,,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,CJFQUWMJNVTKDJ-DYVFJYSZSA-N,,,CHEMBL3183228,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C],O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXOFVDLJLONNDW-UHFFFAOYSA-N,1775.0,"This molecule appears as fine white or almost white crystalline powder. Odorless or almost odorless. Tasteless. (NTP, 1992)",CHEMBL16,,
+[C][O][C@H1][O][C@@H1][O][C@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#C][C][C][Ring1][=Branch2][Ring1][#C][O][O][Ring1][#C],CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C42OO3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SXYIRMFQILZOAM-IQLIQLLCSA-N,,,CHEMBL10033,,
+[C][C@@H1][C][C][C@H1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@][Branch1][C][C][C][C][C@@H1][Ring1][S][C][Ring1][Branch2][Ring1][=C][O][O][Ring1][Branch2],C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4,,,,,,,,,,0.0,,,BLUAFEHZUWYNDE-XRNKLDBLSA-N,,,CHEMBL77,,
+[O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=N][/C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C],O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IPOKCKJONYRRHP-FMQUCBEESA-N,54585.0,"This molecule is an anti-inflammatory drug used in the treatment of Inflammatory Bowel Disease. It is sold under the name ""Colazal"" in the US and ""Colazide"" in the UK.  The chemical name is (E)-5-[[-4-(2-carboxyethyl) aminocarbonyl] phenyl]azo] -2-hydroxybenzoic acid. It is usually administered as the disodium salt.  This molecule works by deliverying mesalazine to the large intestine to act directly on ulcerative colitis. Mesalazine is also known as 5-aminosalicylic acid, or 5-ASA.",CHEMBL1201346,,
+[C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],CC(C)C(Br)C(=O)NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,CMCCHHWTTBEZNM-UHFFFAOYSA-N,2447.0,This molecule is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound.,CHEMBL1515611,,
+[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1CCC[C@H]1c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SNICXCGAKADSCV-JTQLQIEISA-N,89594.0,This molecule appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion.,CHEMBL3,,
+[C][C][=C][Branch1][=C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C],Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVWZTYCIRDMTEY-UHFFFAOYSA-M,3110.0,This molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole.,,Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,
+[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,DTUQWGWMVIHBKE-UHFFFAOYSA-N,998.0,"This molecule is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Lonicera japonica, and other organisms with data available., This molecule is one important oxidation-related aldehyde. Exposure to styrene gives phenylacetaldehyde as a secondary metabolite. Styrene has been implicated as reproductive toxicant, neurotoxicant, or carcinogen in vivo or in vitro. This molecule could be formed by diverse thermal reactions during the cooking process together with C8 compounds is identified as a major aroma- active compound in cooked pine mushroom. This molecule is readily oxidized to phenylacetic acid. Therefore will eventually be hydrolyzed and oxidized to yield phenylacetic acid that will be excreted primarily in the urine in conjugated form. (A7898, A7899, A7900). This molecule is an aromatic compound found in buckwheat, chocolate and many other foods and flowers. It is also responsible for the antibiotic activity of maggot therapy and it is also a compound that is added to cigarettes to improve their aroma.",CHEMBL1233464,,
+[C][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][O][C][C@H1][Branch1][S][C][C@@H1][O][C@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O],C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MINDHVHHQZYEEK-HBBNESRFSA-N,446596.0,"This molecule is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has a role as a bacterial metabolite, an antibacterial drug and a protein synthesis inhibitor. It is a monocarboxylic acid, a member of oxanes, an epoxide, a secondary alcohol, a triol and an alpha,beta-unsaturated carboxylic ester. It is a conjugate acid of a mupirocin(1-).",CHEMBL719,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O],CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,,,JRURYQJSLYLRLN-BJMVGYQFSA-N,5281081.0,"This molecule is a catechol-O-methyltransferase inhibitor used in the therapy of Parkinson disease as adjunctive therapy in combination with levodopa and carbidopa. This molecule has been associated with a low rate of serum enzyme elevations during treatment, but has yet to be implicated in cases of clinically apparent acute liver injury with jaundice.",CHEMBL953,,
+[N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][F],Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,,0.0,0.0,1.0,WDDPHFBMKLOVOX-AYQXTPAHSA-N,119182.0,"This molecule is a purine analogue and antineoplastic agent used in the therapy of acute lymphoblastic leukemia (ALL) in children. This molecule is associated with frequent transient serum enzyme elevations during therapy, but they are usually asymptomatic and transient and it has only rarely been implicated in causing clinically apparent acute liver injury with jaundice.",CHEMBL1750,,
+[O][=C][Branch1][=C][C][S][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][N][C][/C][=C][\C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=N][Ring1][=N],O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMZQAVXSMUKBPD-DJWKRKHSSA-N,5282136.0,This molecule is an organic molecular entity.,CHEMBL1742461,,
+[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=C][S][C][C][N][C][=N][C][=N+1][Ring1][Branch1][C][Ring1][Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C],C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MRMBZHPJVKCOMA-YJFSRANCSA-N,71339.0,"This molecule is a carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has a role as an antibacterial drug. It is a member of carbapenems, a pyrazolotriazole and an organic sulfide.",CHEMBL285347,,
+[C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1],CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QMLVECGLEOSESV-RYUDHWBXSA-N,71335.0,This molecule is an antibiotic agent from the family of the fluoroquinolones used in veterinary medicine.,CHEMBL157548,,
+[C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IXTMWRCNAAVVAI-UHFFFAOYSA-N,71329.0,"This molecule is an oral class III antiarrhythmic agent used for treatment and prevention of atrial fibrillation and flutter. This molecule has had limited clinical use, but has not been linked to an increased rate of serum enzyme elevations during therapy or to instances of clinically apparent liver injury.",CHEMBL473,,
+[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][C@H1][Ring1][S][Ring1][=N],C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HGGAKXAHAYOLDJ-FHZUQPTBSA-N,65894.0,This molecule is a faropenem. It is a conjugate acid of a 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate.,CHEMBL556262,,
+[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],C=C(C)C1CC=C(C)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULDHMXUKGWMISQ-UHFFFAOYSA-N,7439.0,"This molecule is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent.",CHEMBL15676,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S],Cc1ccccc1S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,LXUNZSDDXMPKLP-UHFFFAOYSA-N,8712.0,This molecule is a thiol.,CHEMBL3182595,,
+[O][=C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],O=C1CCCCC1C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UOBQDYFTAJKQAL-UHFFFAOYSA-N,,,CHEMBL3183461,,
+[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VQODGRNSFPNSQE-DVTGEIKXSA-L,40473193.0,This molecule is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is a conjugate base of a betamethasone phosphate.,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)([O-])[O-],
+[C][C][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C][Ring1][=Branch2][C],CCC(=O)C1CC(C(C)C)CC=C1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DZSVIVLGBJKQAP-UHFFFAOYSA-N,,,CHEMBL3183144,,
+[C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)=CCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,INVWRXWYYVMFQC-UHFFFAOYSA-N,21265.0,This molecule is a benzoate ester.,CHEMBL2260710,,
+[C][O][C][=C][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][O][O],COc1cc(CCC(C)=O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OJYLAHXKWMRDGS-UHFFFAOYSA-N,31211.0,"This molecule is a methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has a role as an antioxidant, an anti-inflammatory agent, a radiation protective agent, an antiemetic, a flavouring agent, a fragrance and a plant metabolite. It is a member of phenols, a monomethoxybenzene and a methyl ketone.",CHEMBL25894,,
+[O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FBPFZTCFMRRESA-GUCUJZIJSA-N,11850.0,"This molecule is an optically inactive hexitol having meso-configuration. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite.",CHEMBL1773904,,
+[N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],N[C@H](C(=O)O)c1ccc(O)cc1,,,,,,,,0.0,,0.0,,,LJCWONGJFPCTTL-ZETCQYMHSA-N,36143.0,This molecule is the L-enantiomer of 4-hydroxyphenylglycine. It is an enantiomer of a D-4-hydroxyphenylglycine.,CHEMBL1232077,,
+[C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Branch1][N][=O],COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ACTIUHUUMQJHFO-UPTCCGCDSA-N,5281915.0,"This molecule is a ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has a role as a human metabolite, a ferroptosis inhibitor and an antioxidant.",CHEMBL454801,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,0.0,0.0,,,,0.0,,,,,,,SYHDSBBKRLVLFF-UHFFFAOYSA-N,6536.0,This molecule is a stilbenoid. It has a role as an anticoronaviral agent.,CHEMBL187709,,113839.0
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C(O)c1ccc(O)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YQUVCSBJEUQKSH-UHFFFAOYSA-N,72.0,"These molecules is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.",CHEMBL37537,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][C],O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,0.0,,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,BBNQQADTFFCFGB-UHFFFAOYSA-N,6683.0,"This molecule is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.",CHEMBL294264,,30046.0
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FRZPYEHDSAQGAS-UHFFFAOYSA-M,,,CHEMBL3183478,,
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1.0,1.0,0.0,0.0,,0.0,,1.0,0.0,0.0,0.0,,WKSAUQYGYAYLPV-UHFFFAOYSA-N,4993.0,This molecule is an odorless white crystalline powder. Tasteless. An antimalarial drug.,CHEMBL36,,
+[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,REFJWTPEDVJJIY-UHFFFAOYSA-N,5280343.0,"This molecule appears as yellow needles or yellow powder. Converts to anhydrous form at 203-207 °F. Alcoholic solutions taste very bitter. (NTP, 1992)",CHEMBL50,,
+[N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,,,,,,,,0.0,,0.0,,,AXKPFOAXAHJUAG-UHFFFAOYSA-N,4830.0,"This molecule is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+).",CHEMBL440294,,
+[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=S][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1],Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,,,,,,,,,,0.0,,,CANCCLAKQQHLNK-UHFFFAOYSA-N,5506.0,This molecule is a monothiocarbamic ester. It has a role as an antifungal drug.,CHEMBL2105485,,
+[O][=C][Branch1][Ring2][C][C][Cl][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCCl)NCc1ccccc1,,,,,,,,0.0,,0.0,,,JPYQFYIEOUVJDU-UHFFFAOYSA-N,10391.0,This molecule is a member of benzenes.,CHEMBL64195,,
+[C][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O],COc1ccc(/C=C/C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AFDXODALSZRGIH-QPJJXVBHSA-N,699414.0,This molecule is a methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring. It is functionally related to a cinnamic acid.,CHEMBL95770,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N][C][C][C][Branch1][C][C][C],CC(C)CCCC(C)NCCC(C)C,,,,,,,,0.0,,0.0,,,RRWTWWBIHKIYTH-UHFFFAOYSA-N,10406.0,This molecule is a secondary amino compound.,CHEMBL2105132,,
+[C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCCCCCCCn1cc[n+](C)c1,0.0,,0.0,1.0,,,,1.0,0.0,0.0,1.0,,LDVVBLGHGCHZBJ-UHFFFAOYSA-N,2734226.0,This molecule is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is decyl.,CHEMBL3139958,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][O],O=S(=O)([O-])CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DETXZQGDWUJKMO-UHFFFAOYSA-M,,,,O=S(=O)([O-])CO,
+[C][=C][C][C][C][C][C][C][C][C],C=CCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AFFLGGQVNFXPEV-UHFFFAOYSA-N,13381.0,"This molecule is a colorless watery liquid with a pleasant odor. Floats on water. (USCG, 1999)",CHEMBL3187990,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N],O=C1CCCCCCCCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,SXVPOSFURRDKBO-UHFFFAOYSA-N,13246.0,This molecule is a cyclic ketone.,CHEMBL1883853,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,,XXYMSQQCBUKFHE-UHFFFAOYSA-N,,,CHEMBL1323785,,241339.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1],O=[N+]([O-])c1ccc([O-])cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BTJIUGUIPKRLHP-UHFFFAOYSA-M,644235.0,This molecule is a phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenol.,,O=[N+]([O-])c1ccc([O-])cc1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=S(=O)([O-])c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FEPBITJSIHRMRT-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1ccc(O)cc1,
+[C][=C][C][Branch1][S][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring1][#C][C][C][=C][C][=C][Branch1][S][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][C][C][O][Ring1][Ring1][C][=C][Ring1][#C],c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,0.0,,0.0,,,,,1.0,1.0,1.0,,1.0,FAUAZXVRLVIARB-UHFFFAOYSA-N,,,CHEMBL3186444,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PKOFBDHYTMYVGJ-UHFFFAOYSA-N,124202578.0,"cid is 124202578,compound_name is N4-Acetylsulfanilamide-(ring-13C6), VETRANAL(TM), analytical standard,cid_paras is 124202578,Molecular_Weight is 220.20,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 220.06134237,Monoisotopic_Mass is 220.06134237,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 299,Isotope_Atom_Count is 6,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL687,,9750.0
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(OCc1ccccc1)c1ccccc1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZCTQGTTXIYCGGC-UHFFFAOYSA-N,8363.0,"This molecule is a colorless liquid. Melting point near room temperature (18-20 °C). (NTP, 1992)",CHEMBL460124,,174052.0
+[C][=C][C][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],c1ccc(CSCc2ccccc2)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,LUFPJJNWMYZRQE-UHFFFAOYSA-N,10867.0,"This molecule appears as colorless plates or pale beige crystalline solid with a crippling stench. (NTP, 1992)",CHEMBL1369381,,
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1ccccc1)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MIYFJEKZLFWKLZ-UHFFFAOYSA-N,60999.0,"This molecule is a clear colorless liquid with a honey-like odor. (NTP, 1992)",CHEMBL1303827,,
+[C][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C],CC(=O)C(Cl)C(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,QJACRCAPQIYMIH-UHFFFAOYSA-N,,,CHEMBL3187440,,
+[N][#C][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1],N#CC1(N)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HUMMCZRNZCKXHL-UHFFFAOYSA-N,79635.0,"CID is 79635,compound_name is 1-Aminocyclohexanecarbonitrile,cid_paras is 79635,Molecular_Weight is 124.18,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 124.100048391,Monoisotopic_Mass is 124.100048391,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 136.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185775,,
+[O][=C][C][C][C][C][C][N][Ring1][#Branch1][S][S][N][C][C][C][C][C][C][Ring1][#Branch1][=O],O=C1CCCCCN1SSN1CCCCCC1=O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,LGBYJXBCVZKJBL-UHFFFAOYSA-N,,,CHEMBL3185848,,
+[C][C][O][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][N][N][Branch1][Ring1][C][C][C][C][Branch1][C][C][O][N][=N][Ring1][=N],CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QLTVVOATEHFXLT-UHFFFAOYSA-N,2515.0,This molecule is an organic molecular entity.,CHEMBL2106561,,
+[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C].[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,RGHAZVBIOOEVQX-UHFFFAOYSA-N,62937.0,This molecule is an alcohol and a member of phenols.,CHEMBL2356097,,
+[S][=C][Branch1][#C][S][S][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0.0,,,,,1.0,0.0,,1.0,,0.0,0.0,KNBRWWCHBRQLNY-UHFFFAOYSA-N,7188.0,"This molecule is a Standardized Chemical Allergen. The physiologic effect of dipentamethylenethiuram disulfide is by means of Increased Histamine Release, and Cell-mediated Immunity.",CHEMBL121516,,
+[C][O][C][=Branch1][C][=O][C][C][#N],COC(=O)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ANGDWNBGPBMQHW-UHFFFAOYSA-N,7747.0,This molecule is an alkyl cyanoacetate ester.,CHEMBL1532013,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][N],CC(C)CCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DZDVMKLYUKZMKK-UHFFFAOYSA-N,,,CHEMBL3187450,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][O][C],CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,,,,0.0,,1.0,0.0,KUVIULQEHSCUHY-XYWKZLDCSA-N,21700.0,"This molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a beclomethasone.",CHEMBL1200500,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C],CC(C)NC(=O)NC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGRWYRAHAFMIBJ-UHFFFAOYSA-N,,,CHEMBL3186988,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCC(Br)C(=O)O,0.0,0.0,0.0,0.0,0.0,,1.0,,0.0,,1.0,,DPRAYRYQQAXQPE-UHFFFAOYSA-N,82145.0,"This molecule is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It is functionally related to a hexadecanoic acid.",CHEMBL118417,,69225.0
+[C][=C][C][O][C][C][Branch1][C][O][C][O],C=CCOCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PAKCOSURAUIXFG-UHFFFAOYSA-N,,,CHEMBL3182656,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC(=O)c1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNKZMNRKLCTJAY-UHFFFAOYSA-N,8500.0,This molecule is an aromatic ketone.,CHEMBL271871,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O],O=C(O)c1cc(O)c2ccccc2c1O,0.0,0.0,1.0,,,0.0,,1.0,0.0,,,,VOJUXHHACRXLTD-UHFFFAOYSA-N,671.0,"This molecule is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a dihydroxy monocarboxylic acid, a naphthoic acid, a member of naphthalenediols and a naphthohydroquinone. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.",CHEMBL1232286,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],O=S(=O)(O)CCCN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DVLFYONBTKHTER-UHFFFAOYSA-N,70807.0,"This molecule is a Good's buffer substance, pKa = 7.2 at 20 ℃. It is a member of morpholines, a MOPS and an organosulfonic acid. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholiniumyl)propanesulfonate.",CHEMBL1234443,,
+[C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCNc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VSHTWPWTCXQLQN-UHFFFAOYSA-N,14310.0,This molecule appears as an amber colored liquid. Slightly denser than water and insoluble in water. May be toxic by skin absorption and ingestion. Severely irritates skin and eyes. Used to make dyes.,CHEMBL3187651,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],FC(F)(F)c1ccc(Cl)cc1Cl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KALSHRGEFLVFHE-UHFFFAOYSA-N,,,CHEMBL3185099,,
+[O][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Oc1ccc(Sc2ccc(O)cc2)cc1,0.0,0.0,0.0,0.0,1.0,1.0,,1.0,0.0,0.0,1.0,,VWGKEVWFBOUAND-UHFFFAOYSA-N,17570.0,This molecule is a member of phenols. It derives from a hydride of a diphenyl sulfide.,CHEMBL3183502,,406427.0
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,0.0,,,,1.0,1.0,0.0,1.0,0.0,0.0,,0.0,RUETVLNXAGWCDS-UHFFFAOYSA-N,,,CHEMBL1438628,,270900.0
+[O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],Oc1ccc(Nc2ccccc2)cc1,0.0,0.0,,0.0,1.0,1.0,,,0.0,0.0,1.0,,JTTMYKSFKOOQLP-UHFFFAOYSA-N,,,CHEMBL1885160,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C],C=CC(=O)OCCCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVGFPWDANALGOY-UHFFFAOYSA-N,14899.0,"This molecule is a colorless liquid with a weak odor. Floats on water. (USCG, 1999)",CHEMBL3186945,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O],O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,,,0.0,1.0,0.0,ZRDYULMDEGRWRC-UHFFFAOYSA-N,,,CHEMBL3182152,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][#N],CCCCC(CC)COC(=O)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZNYBQVBNSXLZNI-UHFFFAOYSA-N,,,CHEMBL3182549,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,0.0,0.0,1.0,0.0,,0.0,,,0.0,1.0,1.0,1.0,KVSKGMLNBAPGKH-UHFFFAOYSA-N,14868.0,This molecule is a salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. It is functionally related to a salicylanilide.,CHEMBL24944,,8768.0
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCN(CCCC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMFACGCPASFAPR-UHFFFAOYSA-N,7622.0,"This molecule appears as a pale yellow liquid with an ammonia-like odor. Less dense than water. Very irritating to skin, mucous membranes, and eyes. May be toxic by skin absorption. Low toxicity. Used as an inhibitor in hydraulic fluids.",CHEMBL1877658,,
+[C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][O],Cc1cc(O)c(C)c(C)c1O,,,,,,,,,,0.0,,,AUFZRCJENRSRLY-UHFFFAOYSA-N,12785.0,"This molecule is a member of the class of hydroquinones that is hydroquinone substituted by methyl groups at positions 2, 3 and 5. It is a member of hydroquinones and a methylbenzene.",CHEMBL3182864,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2],CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,,,,,,,,1.0,,0.0,,,BOEGTKLJZSQCCD-UEKVPHQBSA-N,47965.0,"This molecule is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).",CHEMBL1644,,
+[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QYIYFLOTGYLRGG-GPCCPHFNSA-N,51039.0,"This molecule is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen.",CHEMBL680,,
+[O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][C][Cl],O=NN(CCCl)C(=O)NCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,DLGOEMSEDOSKAD-UHFFFAOYSA-N,2578.0,"This molecule is an orange-yellow solid. (NTP, 1992)",CHEMBL513,,
+[C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O],CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,0.0,1.0,,1.0,,1.0,,,1.0,,1.0,1.0,XREUEWVEMYWFFA-CSKJXFQVSA-N,443831.0,"This molecule is a toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of tetracenequinones, a member of p-quinones and a tertiary alpha-hydroxy ketone. It is a conjugate base of a carminomycin(1+). It derives from a hydride of a tetracene.",CHEMBL474260,,180047.0
+[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDTNNGKXZGSZIP-UHFFFAOYSA-N,9564.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL448570,,
+[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Ring1][=C][=O],CC1(c2ccccc2)OC(C(=O)O)=CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DFDGRKNOFOJBAJ-UHFFFAOYSA-N,51576.0,This molecule is an agonist of niacin receptors capable of mimicking niacin's ability to increase high-density lipoprotein (HDL). This molecule produces these effects at lower doses and without the skin flushing side-effects associated with niacin treatment.,CHEMBL278488,,5702.0
+[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,FEROPKNOYKURCJ-UHFFFAOYSA-N,108182.0,This molecule is a member of benzamides.,CHEMBL18041,,6652.0
+[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C],CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WAOQONBSWFLFPE-VIFPVBQESA-N,3033769.0,This molecule is a member of salicylamides.,CHEMBL8809,,
+[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SGOOQMRIPALTEL-UHFFFAOYSA-N,54676478.0,This molecule is an aromatic amide.,CHEMBL11672,,
+[C][C@H1][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][#Branch1],C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1,,,,,,,,,,0.0,,,GUDVQJXODNJRIJ-CALCHBBNSA-N,53389.0,This molecule is a member of carbazoles.,CHEMBL275707,,4066.0
+[C][C][Branch1][P][N][/C][=Branch1][Ring2][=N][\C][#N][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IVVNZDGDKPTYHK-UHFFFAOYSA-N,4826.0,This molecule is a member of pyridines.,CHEMBL1159,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YSGASDXSLKIKOD-UHFFFAOYSA-N,60511.0,This molecule is a stilbenoid.,CHEMBL25843,,
+[C][C][O][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](OCC)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BOTDANWDWHJENH-UHFFFAOYSA-N,6517.0,This molecule appears as a clear colorless liquid with a faint odor. Flash point 125 °F. Less dense than water. Vapors are heavier than air.,CHEMBL3187981,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZJUVVIWVWFLCD-UHFFFAOYSA-N,56971.0,This molecule is a N-arylpiperazine.,CHEMBL8412,,1276.0
+[O][=C][Branch1][C][O][C][C][/C][=C][\C][C][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][N][C][C][C][C][C][Ring1][=Branch1],O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[C@H](O)[C@@H]1N1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,GQGRDYWMOPRROR-XUSMOFMBSA-N,6918030.0,"cid is 6918030,compound_name is Vapiprost,cid_paras is 6918030,Molecular_Weight is 477.6,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 11,Exact_Mass is 477.28790873,Monoisotopic_Mass is 477.28790873,Topological_Polar_Surface_Area is 70,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 647,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL65030,,
+[O][=C][C][=C][C][=C][O][Ring1][Branch1],O=Cc1ccco1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HYBBIBNJHNGZAN-UHFFFAOYSA-N,7362.0,"This molecule appears as colorless or reddish-brown mobile liquids with a penetrating odor. Flash points 140 °F. Denser than water and soluble in water. Vapors heavier than air. May be toxic by ingestion, skin absorption or inhalation., This molecule is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It has a role as a Maillard reaction product and a metabolite. It is a member of furans and an aldehyde. It is functionally related to a furan., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Campsis grandiflora, and other organisms with data available.",CHEMBL189362,,
+[C][C][=C][O][C][=Ring1][Branch1],c1ccoc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLQBMQCUIZJEEH-UHFFFAOYSA-N,8029.0,"This molecule appears as a clear colorless liquid with a strong odor. Flash point below 32 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31℃) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene., This molecule is a clear, colorless, flammable liquid cyclic ether with an ethereal odor. This molecule is used as an intermediate in the production of tetrahydrofuran, pyrrole and thiophene. Inhalation exposure to this substance causes eye and skin irritation and central nervous system depression. This molecule is mutagenic in animals and is reasonably anticipated to be a human carcinogen based on evidence of carcinogenicity in experimental animals. (NCI05), This molecule is a natural product found in Coffea arabica, Solanum lycopersicum, and Perilla frutescens with data available., This molecule is a colorless, flammable, highly volatile liquid with a boiling point close to room temperature. It is soluble in common organic solvents, including alcohol, ether and acetone, but is insoluble in water. It is toxic and may be carcinogenic. This molecule is used as a starting point to other specialty chemicals. This molecule is a heterocyclic organic compound, consisting of a five-membered aromatic ring with four carbon atoms and one oxygen. The class of compounds containing such rings are also referred to as furans. This molecule is aromatic because one of the lone pairs of electrons on the oxygen atom is delocalized into the ring, creating a 4n+2 aromatic system (see Huckel's rule) similar to benzene. Because of the aromaticity, the molecule is flat and lacks discrete double bonds. The other lone pair of electrons of the oxygen atom extends in the plane of the flat ring system. The sp2 hybridization is to allow one of the lone pairs of oxygen to reside in a p orbital and thus allow it to interact within the pi-system. The Feist-Benary synthesis is a classic way to synthesize furans, although many syntheses have been developed. One of the simplest synthesis methods for furans is the reaction of 1,4-diketones with phosphorus pentoxide (P2O5) in the Paal-Knorr Synthesis. The thiophene formation reaction of 1,4-diketones with Lawesson's reagent also forms furans as side products. 2,4-Disubstituted furans can be synthesized by sulfone-mediated cyclization of 1,3-diketones",CHEMBL278980,,5724.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][Ring1][Ring1],CCCCCCCCCCCCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IOHJQSFEAYDZGF-UHFFFAOYSA-N,18604.0,"This molecule is a clear colorless mobile liquid with an ether-like odor. (NTP, 1992)",CHEMBL1598368,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],COc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LHGVFZTZFXWLCP-UHFFFAOYSA-N,460.0,"This molecule appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28 °C (82.4 °F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble. Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints., This molecule is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol., This molecule is an agent thought to have disinfectant properties and used as an expectorant. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Verbascum lychnitis, Castanopsis cuspidata, and other organisms with data available., This molecule is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. This molecule is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. This molecule is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. This molecule is also used in the preparation of synthetic vanillin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma. (A3556, A3559).",CHEMBL13766,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Ring1][C][F][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][=N][=O],Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,1.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,VDOSWXIDETXFET-UHFFFAOYSA-N,2040.0,This molecule is an organic molecular entity.,CHEMBL2105918,,
+[C][=C][C][C][O][Ring1][Ring1],C=CC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GXBYFVGCMPJVJX-UHFFFAOYSA-N,13586.0,"This molecule is a clear light yellow liquid. (NTP, 1992)",CHEMBL1299388,,235225.0
+[C][=C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring1][#Branch2][=S],C=CCN1C(=O)C(CC(C)C)NC1=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RATGSRSDPNECNO-UHFFFAOYSA-N,3032361.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL327235,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZUFCTLCJUWOSV-UHFFFAOYSA-N,3440.0,"This molecule is an odorless white to slightly yellow crystalline powder. A diuretic drug. Almost tasteless. (NTP, 1992)",CHEMBL35,,
+[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P],CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,YOSHYTLCDANDAN-UHFFFAOYSA-N,3749.0,This molecule is an angiotensin II receptor blocker used alone or in combination with other agents in the therapy of hypertension and diabetic nephropathy. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1513,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][N],CC(C)CC(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UNBMPKNTYKDYCG-UHFFFAOYSA-N,7908.0,"This molecule appears as a liquid with a fishlike odor. Less dense than water. Flash point 39 - 55 °F. Vapors heavier than air. May be toxic by ingestion, inhalation and skin absorption.",CHEMBL1447446,,
+[C][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch2][I],COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,,,,,,,,0.0,,0.0,,,DGAIEPBNLOQYER-UHFFFAOYSA-N,3736.0,"This molecule is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It is functionally related to an isophthalamide and a glycerol.",CHEMBL1725,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][P][I][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring2][Ring2][=Branch1][I],CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TYYBFXNZMFNZJT-UHFFFAOYSA-N,3742.0,"This molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.",CHEMBL1201291,,
+[C][C][C][C][C][C][C][C][S][C][C][O],CCCCCCCCSCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KXPXKNBDCUOENF-UHFFFAOYSA-N,19079.0,This molecule is an organic sulfide.,CHEMBL3183276,,
+[C][N][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C@H1][O][C@@H1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][O][O][C@H1][Ring2][Ring1][Branch1][Ring1][=N],CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UNFWWIHTNXNPBV-WXKVUWSESA-N,15541.0,"This molecule is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+).",CHEMBL1167,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],O=Cc1ccccc1C=O,0.0,1.0,0.0,,1.0,0.0,,0.0,1.0,0.0,1.0,1.0,ZWLUXSQADUDCSB-UHFFFAOYSA-N,4807.0,These molecules is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes.,CHEMBL160145,,94126.0
+[C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1],CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,MJFJKKXQDNNUJF-UHFFFAOYSA-N,4167.0,"This molecule is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.",CHEMBL1201342,,
+[C][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][O][N][=Ring1][Branch2],Cc1cc(C)n(CO)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OBENDWOJIFFDLZ-UHFFFAOYSA-N,,,CHEMBL1828958,,334573.0
+[O][=C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][#C][Ring1][O],O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ANSXAPJVJOKRDJ-UHFFFAOYSA-N,,,CHEMBL3182140,,
+[C][C][N][C][N][Branch1][Ring1][C][C][C][N][Branch1][Ring1][C][C][C][Ring1][#Branch2],CCN1CN(CC)CN(CC)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XYRTVIAPRQLSOW-UHFFFAOYSA-N,,,CHEMBL3188974,,
+[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][Branch1][C][O][C][Cl],Cc1ncc([N+](=O)[O-])n1CC(O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,IPWKIXLWTCNBKN-UHFFFAOYSA-N,28061.0,"These molecules is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug, an epitope and an antiamoebic agent. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.",CHEMBL1449676,,
+[N][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2],NCC1CCC(C(=O)O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GYDJEQRTZSCIOI-UHFFFAOYSA-N,5526.0,This molecule is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It is functionally related to a cyclohexanecarboxylic acid.,CHEMBL292500,,
+[C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][=N][Ring1][P],COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WMPXPUYPYQKQCX-UHFFFAOYSA-N,5332.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL462990,,
+[C][O][C][=C][C][Branch1][C][O][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O],COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXVGEDCSTKKODG-UHFFFAOYSA-N,19988.0,This molecule is a member of benzophenones.,CHEMBL2059073,,
+[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COC(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WOZQBERUBLYCEG-UHFFFAOYSA-N,15969.0,This molecule is a carbamate ester.,CHEMBL1573885,,305427.0
+[C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring2][N][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][#Branch1][#Branch2][O],CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MYPYJXKWCTUITO-KIIOPKALSA-N,,,CHEMBL3301825,,
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][S][C][Branch1][O][C@H1][Branch1][C][N][C@H1][Branch1][C][C][C][C][=N][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][C][N][N][C][Ring2][Branch1][N][=O],CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@H](N)[C@H](C)CC)=N1)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,CLKOFPXJLQSYAH-YBVXDRQKSA-N,60196264.0,This molecule is a natural product found in Bacillus licheniformis with data available.,CHEMBL3183126,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],O=S(=O)([O-])c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)[O-])cc2)cc1,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,1.0,SQAKQVFOMMLRPR-UHFFFAOYSA-L,3480138.0,"cid is 3480138,compound_name is 2-[2-[4-[4-[2-(2-Sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate,cid_paras is 3480138,Molecular_Weight is 516.6,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 516.07013070,Monoisotopic_Mass is 516.07013070,Topological_Polar_Surface_Area is 131,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is -2,Complexity is 852,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 2,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)[O-])cc2)cc1,
+[O][=C][/C][Branch1][C][Cl][=C][Branch1][C][/Cl][C][=Branch1][C][=O][O],O=C/C(Cl)=C(/Cl)C(=O)O,0.0,0.0,0.0,,0.0,0.0,,1.0,1.0,,,1.0,LUMLZKVIXLWTCI-IHWYPQMZSA-N,,,CHEMBL1879926,,
+[Cl][C@H1][O][C][C][O][C@@H1][Ring1][=Branch1][Cl],Cl[C@H]1OCCO[C@@H]1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOZUXFQYIYUIND-IMJSIDKUSA-N,,,CHEMBL3185144,,
+[C][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHNUZKMIPFFYSO-UHFFFAOYSA-N,32154.0,This molecule is a white solid. Used as a selective herbicide.,CHEMBL283487,,
+[N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2],Nc1cc(Cl)c(N)c(Cl)c1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,HQCHAOKWWKLXQH-UHFFFAOYSA-N,11860.0,"This molecule appears as gray, microcrystalline powder or solid. (NTP, 1992)",CHEMBL551154,,
+[N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl],Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BIXZHMJUSMUDOQ-UHFFFAOYSA-N,7430.0,"This molecule appears as yellow crystals or solid. Slight aniline odor. Used as a fungicide. Insoluble in water, but often formulated as a wettable powder (easily dispersed in water).",CHEMBL504381,,
+[O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,0.0,0.0,1.0,1.0,,,0.0,,0.0,1.0,1.0,,SVPKNMBRVBMTLB-UHFFFAOYSA-N,8342.0,"This molecule is a yellow crystalline solid dissolved in a water-emulsifiable liquid carrier. Can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Can easily penetrate the soil and contaminate groundwater and nearby streams. Used as a fungicide.",CHEMBL318782,,56027.0
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,1.0,1.0,VCBRBUKGTWLJOB-UHFFFAOYSA-N,16560.0,This molecule is an anilide.,CHEMBL3184602,,
+[O][=C][Branch1][C][O][C][Branch1][C][Cl][Cl],O=C(O)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JXTHNDFMNIQAHM-UHFFFAOYSA-N,6597.0,This molecule appears as a colorless crystalline solid melting at 49 °F. Corrosive to metals and tissue.,CHEMBL13960,,
+[C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SHZIWNPUGXLXDT-UHFFFAOYSA-N,31265.0,This molecule is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.,,CCCCCC(=O)OCC,
+[C][C][C][C][O][C][Branch1][C][C][=O],CCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKPFZGUDAPQIHT-UHFFFAOYSA-N,31272.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 72 - 88 °F. Density 7.4 lb / gal (less than water). Hence floats on water. Vapors heavier than air., This molecule is the acetate ester of butanol. It has a role as a metabolite. It is functionally related to a butan-1-ol., This molecule is a natural product found in Vitis rotundifolia, Thymus longicaulis, and other organisms with data available.",CHEMBL284391,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N],CCCCCCCCCCCCN,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JRBPAEWTRLWTQC-UHFFFAOYSA-N,13583.0,"This molecule appears as a yellow liquid with an ammonia-like odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.",CHEMBL109904,,65433.0
+[C][C][C][C][O][P][=Branch1][C][=O][Branch1][=Branch1][O][C][C][C][C][O][C][C][C][C],CCCCOP(=O)(OCCCC)OCCCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,STCOOQWBFONSKY-UHFFFAOYSA-N,31357.0,This molecule is an odorless colorless to yellow liquid. Toxic by ingestion and inhalation.,CHEMBL1371096,,
+[C][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S+1][=C][Ring1][=N][C][=C][Ring1][P][N],Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N,0.0,,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,1.0,RQNADZJRELIICT-UHFFFAOYSA-N,,,CHEMBL1622638,,
+[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,LHJGJYXLEPZJPM-UHFFFAOYSA-N,7271.0,"This molecule appears as colorless needles, gray flakes or off-white lumpy solid. Phenolic odor. Formerly used as a fungicide and bactericide.",CHEMBL109095,,
+[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CCC(C)(CCC(C)C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PKJSRUTWBDIWAR-UHFFFAOYSA-N,,,CHEMBL3188877,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring2][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1,,,,,,,,0.0,,0.0,,,OTTHUQAYARCXLP-UHFFFAOYSA-N,,,CHEMBL2105881,,
+[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OCKPCBLVNKHBMX-UHFFFAOYSA-N,7705.0,This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Used to make plastics and as a solvent.,CHEMBL195441,,116088.0
+[O][=C][NH1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][NH1][Ring1][#Branch2],O=c1[nH]c(=O)c2c[nH]nc2[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HXNFUBHNUDHIGC-UHFFFAOYSA-N,135398752.0,This molecule is a metabolite of allopurinol.,CHEMBL859,,
+[C][=C][C][S][S][C][C][=C],C=CCSSCC=C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,PFRGXCVKLLPLIP-UHFFFAOYSA-N,16590.0,"This molecule is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite.",CHEMBL366603,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC,0.0,,,,,,1.0,1.0,,1.0,1.0,,LPUCKLOWOWADAC-UHFFFAOYSA-M,16682828.0,This molecule is a liquid. Irritates skin and eyes.,,C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CC(C)CCCC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HGDVHRITTGWMJK-UHFFFAOYSA-N,,,CHEMBL3187118,,
+[C][C][C][/C][=C][/C][=O],CCC/C=C/C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MBDOYVRWFFCFHM-SNAWJCMRSA-N,5281168.0,"This molecule is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.",CHEMBL2228570,,
+[C][=C][O][C][C][C][Ring1][=Branch1],C1=COCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BUDQDWGNQVEFAC-UHFFFAOYSA-N,8080.0,This molecule appears as a clear colorless liquid with an ethereal odor. Less dense than water. Vapors heavier than air.,CHEMBL3184439,,
+[O][=C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1],O=C(O)c1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SMNDYUVBFMFKNZ-UHFFFAOYSA-N,6919.0,"This molecule is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.",CHEMBL1232797,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N],COc1cc(OC)c2ccc(=O)oc2c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,NXJCRELRQHZBQA-UHFFFAOYSA-N,2775.0,This molecule is a member of coumarins.,CHEMBL481049,,180066.0
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=C][Ring1][=Branch2],Cc1cc(=O)oc2cc(N(C)C)ccc12,0.0,,,,0.0,,,,1.0,,,1.0,GZEYLLPOQRZUDF-UHFFFAOYSA-N,,,CHEMBL3186529,,
+[C][=C][N][C][C][C][C][C][C][Ring1][#Branch1][=O],C=CN1CCCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JWYVGKFDLWWQJX-UHFFFAOYSA-N,,,CHEMBL3188330,,
+[C][C][O][C][=C][C][=Ring1][Branch1][S],Cc1occc1S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,RUYNUXHHUVUINQ-UHFFFAOYSA-N,34286.0,This molecule is a heteroarene.,CHEMBL3188696,,
+[C][C][C][O][C][Branch1][C][C][=O],CCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKYONYBAUNKHLG-UHFFFAOYSA-N,7997.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 58 °F. Less dense than water, Vapors are heavier than air., This molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It is functionally related to a propan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Zingiber mioga, Saussurea involucrata, and other organisms with data available.",CHEMBL44857,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1],Cc1ccc2c(c1)CCCN2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOKMRXSMOHCNIX-UHFFFAOYSA-N,,,CHEMBL3188227,,
+[C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@@][Branch1][C][C][O][C][C][C@H1][Ring1][O][Ring1][=Branch1],CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,YPZUZOLGGMJZJO-LQKXBSAESA-N,10857465.0,"This molecule is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid.",CHEMBL496447,,
+[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S],O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BFUJHVVEMMWLHC-UHFFFAOYSA-N,3351.0,This molecule is a member of benzodioxoles.,CHEMBL254857,,
+[N][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NNC(=O)OCc1ccccc1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXUBZLMIGSAPEJ-UHFFFAOYSA-N,,,CHEMBL3187376,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],CC(C)c1ccc(C#N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFDJCWXBKWRDPW-UHFFFAOYSA-N,,,CHEMBL3560297,,
+[Cl][Yb][Branch1][C][Cl][Cl],Cl[Yb](Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CKLHRQNQYIJFFX-UHFFFAOYSA-K,9860484.0,This molecule is the trichloride salt of ytterbium(III). It has a role as a NMR shift reagent. It contains a ytterbium(3+).,,Cl[Yb](Cl)Cl,
+[C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2],COc1cc(C)cc(O)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOTCZLKDULMKBR-UHFFFAOYSA-N,76674.0,This molecule is a member of phenols and a member of methoxybenzenes.,CHEMBL3187650,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCCCCCCOC(=O)C=C,0.0,1.0,0.0,,0.0,,1.0,1.0,1.0,1.0,0.0,1.0,FIHBHSQYSYVZQE-UHFFFAOYSA-N,25644.0,"This molecule is a clear yellow liquid. (NTP, 1992)",CHEMBL1530684,,
+[C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C],C=CC(C)(C)CC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MKLKDUHMZCIBSJ-UHFFFAOYSA-N,,,CHEMBL3182689,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UUGLJVMIFJNVFH-UHFFFAOYSA-N,23235.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL2260717,,
+[C][=C][C][C][C][C],C=CCCCC,,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LIKMAJRDDDTEIG-UHFFFAOYSA-N,11597.0,"This molecule appears as a clear colorless liquid with a petroleum like odor. Flash point -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.",CHEMBL1548726,,
+[C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C],CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,VADSDVGLFDVIMG-UHFFFAOYSA-N,38764.0,"Milky-white thick liquid. (NTP, 1992)",CHEMBL1442113,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C],C=C(C)C(=O)OCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LNCPIMCVTKXXOY-UHFFFAOYSA-N,8872.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1422108,,
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch2][C@H1][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][O][C][O][Ring1][O],COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JZUTXVTYJDCMDU-MOPGFXCFSA-N,197835.0,This molecule is a member of isoquinolines. It has a role as a metabolite.,CHEMBL1256919,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=[N+]([O-])c1ccccc1-c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YOJKKXRJMXIKSR-UHFFFAOYSA-N,6829.0,"Gold to tan crystals or brown solid. (NTP, 1992)",CHEMBL1391678,,258828.0
+[N][=C][Branch1][C][N][N].[N][=C][Branch1][C][N][N].[O][=C][Branch1][C][O][O],N=C(N)N.N=C(N)N.O=C(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,STIAPHVBRDNOAJ-UHFFFAOYSA-N,,,CHEMBL3187576,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl],O=[N+]([O-])c1ccccc1CCl,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,BXCBUWKTXLWPSB-UHFFFAOYSA-N,11921.0,This molecule appears as pale yellow crystals. Insoluble in water. Is thermally unstable.,CHEMBL175193,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2],O=[N+]([O-])c1ccc(CCl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KGCNHWXDPDPSBV-UHFFFAOYSA-N,7482.0,"This molecule is a solid. (EPA, 1998)",CHEMBL176410,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(Cl)c1ccc([N+](=O)[O-])cc1,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKDHHIUENRGTHK-UHFFFAOYSA-N,8502.0,"This molecule appears as yellow needles or powder with a pungent odor. (NTP, 1992)",CHEMBL1599838,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2],O=[N+]([O-])c1cccc(CCl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,APGGSERFJKEWFG-UHFFFAOYSA-N,12078.0,"This molecule is a yellow to brown solid. (NTP, 1992)",CHEMBL1344952,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Cl)c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NXTNASSYJUXJDV-UHFFFAOYSA-N,8495.0,This molecule is a yellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.,CHEMBL1517721,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],O=C(Cl)c1ccccc1[N+](=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BWWHTIHDQBHTHP-UHFFFAOYSA-N,11875.0,This molecule is a crystalline solid. It is shock sensitive.,CHEMBL1897082,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CC(C)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GWYFCOCPABKNJV-UHFFFAOYSA-N,10430.0,This molecule is a colorless liquid with a penetrating odor. It is slightly soluble in water. It is corrosive to metals and to tissue.,CHEMBL568737,,
+[N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],Nc1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HVBSAKJJOYLTQU-UHFFFAOYSA-M,3335443.0,This molecule is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.,,Nc1ccc(S(=O)(=O)[O-])cc1,
+[C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2],Cc1nc(N)nc(N)n1,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJYZCEFQAIUHSD-UHFFFAOYSA-N,10949.0,"This molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6.",CHEMBL1738722,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=[N+]([O-])c1ccccc1Nc1ccccc1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUKISNQKOIKZGT-UHFFFAOYSA-N,8407.0,"This molecule appears as red-brown crystalline powder or reddish-brown solid. (NTP, 1992)",CHEMBL1450018,,273864.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEMQGTRYUADPNZ-UHFFFAOYSA-N,10465.0,"This molecule is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.",CHEMBL1172910,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O],NS(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IIACRCGMVDHOTQ-UHFFFAOYSA-N,5987.0,"This molecule appears as a white crystalline solid. Density 2.1 g / cm3. Melting point 205 °C. Combustible. Irritates skin, eyes, and mucous membranes. Low toxicity. Used to make dyes and other chemicals.",CHEMBL68253,,38205.0
+[PbH2+2],[PbH2+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RVPVRDXYQKGNMQ-UHFFFAOYSA-N,73212.0,"This molecule is a lead cation, a divalent metal cation and a monoatomic dication. It has a role as a cofactor.",,[PbH2+2],
+[C][C][O][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,,,,,,,,0.0,,0.0,,,RHUWRJWFHUKVED-UHFFFAOYSA-N,17036.0,This molecule is a diarylmethane.,CHEMBL2104309,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,CZIHNRWJTSTCEX-UHFFFAOYSA-N,5897.0,"This molecule appears as white powder or light beige solid. (NTP, 1992)",CHEMBL311469,,46678.0
+[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O],O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VQVIHDPBMFABCQ-UHFFFAOYSA-N,,,CHEMBL3183537,,
+[C][C][Branch1][C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CC(C)(C)N(CCO)CCO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XHJGXOOOMKCJPP-UHFFFAOYSA-N,,,CHEMBL3184494,,
+[C][C][Branch1][Ring1][C][O][C][O],CC(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWGRWMMWNDWRQN-UHFFFAOYSA-N,75103.0,"CID is 75103,compound_name is 2-Methyl-1,3-propanediol,cid_paras is 75103,Molecular_Weight is 90.12,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 90.068079557,Monoisotopic_Mass is 90.068079557,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 24.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid,Color/Form is Liquid,Odor is Littleornoodor,Boiling_Point is 211°C,Melting_Point is -91°C,Flash_Point is 127°C,Solubility is Inwater,greaterthanorequalto3000mg/Lat25°C"",""Markup"":[{""Start"":3,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962,Density is 1.015g/cucmat25°C",CHEMBL3183047,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C],C=C(C)C(=O)OCCCCCCCCCCCCC,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEROTHRUZYBWCY-UHFFFAOYSA-N,,,CHEMBL3185924,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],C=C(C)C(=O)OCCC[Si](OC)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XDLMVUHYZWKMMD-UHFFFAOYSA-N,,,CHEMBL1887024,,
+[C][=C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],C=CC(C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUDNBFMOXDUIIE-UHFFFAOYSA-N,17090.0,"This molecule is a natural product found in Corymbia citriodora, Murraya paniculata, and Perilla frutescens with data available.",CHEMBL2268551,,
+[C][=C][C][C][C][C][C][C][C][C][C][C][C],C=CCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VQOXUMQBYILCKR-UHFFFAOYSA-N,17095.0,"Watery colorless liquid with a mild pleasant odor. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",CHEMBL3186542,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,,,,,,,,0.0,,0.0,,,WUSAVCGXMSWMQM-UHFFFAOYSA-N,10616.0,This molecule is an amino acid amide.,CHEMBL2104638,,
+[O][C][C][Branch1][C][S][C][S],OCC(S)CS,0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,WQABCVAJNWAXTE-UHFFFAOYSA-N,3080.0,This molecule is a clear colorless viscous liquid with a pungent offensive odor of mercaptans. Used as a medicine and an antidote to the chemical warfare agent LEWISITE.,CHEMBL1597,,
+[C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring2][N][Ring2][Branch1][Ring1][C][Ring2][Ring2][#Branch1][Branch1][C][C][C],CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,ZDZOTLJHXYCWBA-VCVYQWHSSA-N,148124.0,"This molecule is an antineoplastic agent that has a unique mechanism of action as an inhibitor of cellular mitosis and that currently plays a central role in the therapy of many solid tumors including breast and lung cancer. This molecule therapy is frequently associated with serum enzyme elevations which are usually transient and mild, but more importantly has been linked to rapid onset, severe hypersensitivity reactions that can be associated with acute hepatic necrosis, liver failure and death.",CHEMBL92,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],CCCN(CCC)CCc1c[nH]c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BOOQTIHIKDDPRW-UHFFFAOYSA-N,,,CHEMBL1779153,,
+[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],CN(C)CCc1c[nH]c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,DMULVCHRPCFFGV-UHFFFAOYSA-N,6089.0,"This molecule is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It is functionally related to a tryptamine. It is a conjugate base of a N,N-dimethyltryptaminium.",CHEMBL12420,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1].[C][C][N][Branch1][Ring1][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,ZSAWHBYOIIYEJO-UHFFFAOYSA-N,,,,CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12,
+[C][C][C][C][C][=C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][NH1][C][=Ring1][O][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NNOPDLNHPOLRRE-UHFFFAOYSA-N,26383.0,This molecule is an antiprotozoan used as a coccidiostat for poultry and rabbits. This molecule belongs to the family of Hydroquinolones. These are compounds containing an hydrogenated quinoline bearing a ketone group.,CHEMBL2104807,,
+[N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],NC1(c2ccccc2)CCCCC1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,RGZGRPPQZUQUCR-UHFFFAOYSA-N,,,CHEMBL253838,,
+[C][O][C][=C][C][=C][NH1][C][=C][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][C],COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,DNBPMBJFRRVTSJ-UHFFFAOYSA-N,151182.0,"This molecule is a member of tryptamines. It has a role as a hallucinogen. It is functionally related to a N,N-diisopropyltryptamine and a 5-methoxytryptamine.",CHEMBL2140942,,
+[O][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][#Branch1][C@H1][Ring1][#Branch2][O],O=C1O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]2[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OGLCQHRZUSEXNB-WHDMSYDLSA-N,,,CHEMBL3184229,,
+[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][=C][Ring1][O],CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QVDSEJDULKLHCG-UHFFFAOYSA-N,10624.0,"This molecule is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or ""magic mushrooms""). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It is functionally related to a psilocin. It is a conjugate acid of a psilocybin(1-).",CHEMBL194378,,
+[C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][S][N][Ring1][Branch1][C],COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZPUCINDJVBIVPJ-LJISPDSOSA-N,446220.0,"This molecule is a benzoid acid ester that that was originally used as a local anesthetic, but is no longer used because of its potent addictive qualities. When given in high doses systemically, cocaine has mood elevating effects that have led to its widescale abuse. High doses of cocaine can be associated with toxic reactions including hyperthermia, rhabdomyolysis, shock and acute liver injury which can be severe and even fatal.",CHEMBL370805,,
+[C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N],c1ccc(CN2CCNCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,IQXXEPZFOOTTBA-UHFFFAOYSA-N,75994.0,"This molecule is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.",CHEMBL113600,,
+[C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][C][Branch1][C][N][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][=Branch2][C][Branch1][C][C][O][C][Branch2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Ring1][=N][O][C][=C][NH1][C][=N][Ring1][Branch1],Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCN[C@@H](C)c3ccccc3)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,1.0,QIMGFXOHTOXMQP-IZSDKEPHSA-N,,,CHEMBL2365763,,
+[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QTQPVLDZQVPLGV-UHFFFAOYSA-N,19396.0,This molecule is a member of phenothiazines.,CHEMBL2104734,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,RDOIQAHITMMDAJ-UHFFFAOYSA-N,3955.0,This molecule is synthetic opioid that primarily affects opiate receptors in the intestine and is used to treat diarrhea. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL841,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N],CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YMBXTVYHTMGZDW-UHFFFAOYSA-N,3965.0,"This molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It is functionally related to a propionic acid. It is a conjugate acid of a loxoprofen(1-).",CHEMBL19299,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][C][Ring1][S][C],Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQCHWTWZEMGIFD-UHFFFAOYSA-N,4170.0,"This molecule is a quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has a role as a diuretic, an antihypertensive agent and an ion transport inhibitor. It is a member of quinazolines, an organochlorine compound and a sulfonamide.",CHEMBL878,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCN(CC)CC(=O)Nc1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NNJVILVZKWQKPM-UHFFFAOYSA-N,3676.0,"This molecule is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It is functionally related to a glycinamide.",CHEMBL79,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][O][Ring1][N],c1ccc2c(c1)OCC(C1=NCCN1)O2,0.0,0.0,0.0,,,0.0,,1.0,0.0,1.0,1.0,0.0,HPMRFMKYPGXPEP-UHFFFAOYSA-N,54459.0,"This molecule is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of imidazolines.",CHEMBL10316,,
+[O][=C][C][C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=N][N][Ring1][P],O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VXMYWVMXSWJFCV-UHFFFAOYSA-N,,,CHEMBL12831,,4144.0
+[O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YEJCDKJIEMIWRQ-UHFFFAOYSA-N,3932.0,This molecule is a member of indoles.,CHEMBL319111,,
+[C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],CCn1ccnc1CC1COc2ccccc2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UXABARREKCJULM-UHFFFAOYSA-N,133621.0,This molecule is a benzodioxine.,CHEMBL347695,,95337.0
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TTWJBBZEZQICBI-UHFFFAOYSA-N,4168.0,"This molecule is an oral prokinetic and antiemetic agent used in the therapy of gastroesophageal reflux disease, gastroparesis and severe or chemotherapy induced nausea. This molecule has been linked to rare instances of clinically apparent liver injury that are typically cholestatic and can be associated with bile duct loss.",CHEMBL86,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0,0.0,1.0,0.0,,,,,,0.0,0.0,OOEMZCZWZXHBKW-SCFUHWHPSA-N,6603914.0,"cid is 6603914,compound_name is Lopac-M-225,cid_paras is 6603914,Molecular_Weight is 371.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 371.15935417,Monoisotopic_Mass is 371.15935417,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 500,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL331382,,68862.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][S][O][C][O][Ring1][=Branch1],COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,0.0,,,,,0.0,,1.0,0.0,0.0,1.0,1.0,BBFQZRXNYIEMAW-UHFFFAOYSA-M,,,,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],COc1ccccc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VMPITZXILSNTON-UHFFFAOYSA-N,7000.0,"This molecule appears as clear, yellowish to reddish or brown liquid with an amine (fishy) odor. (NTP, 1992), This molecule is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound., This molecule is used in the manufacture of dyes. Workers in the dye industry may be occupationally exposed to it. Acute (short-term) exposure to o-anisidine results in skin irritation in humans. Workers exposed to o-anisidine by inhalation for 6 months developed headaches, vertigo, and effects on the blood. Animal studies have reported effects on the blood from chronic (long-term) dermal exposure to o- anisidine. No information is available on the reproductive, developmental, or carcinogenic effects of o- anisidine in humans. Animal studies have reported tumors of the urinary bladder from oral exposure to o- anisidine. EPA has not classified o-anisidine for carcinogenicity. The International Agency for Research on Cancer (IARC) has classified o-anisidine as a Group 2B, possible human carcinogen.",CHEMBL1612004,,315014.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,6115.0,"This molecule is a clear to slightly yellow liquid with a characteristic odor. It does not readily evaporate at room temperature. This molecule is slightly soluble in water and mixes readily with most organic solvents. This molecule is used to make a wide variety of products such as polyurethane foam, agricultural chemicals, synthetic dyes, antioxidants, stabilizers for the rubber industry, herbicides, varnishes and explosives, This molecule appears as a yellowish to brownish oily liquid with a musty fishy odor. Melting point -6 °C; boiling point 184 °C; flash point 158 °F. Denser than water (8.5 lb / gal) and slightly soluble in water. Vapors heavier than air. Toxic by skin absorption and inhalation. Produces toxic oxides of nitrogen during combustion. Used to manufacture other chemicals, especially dyes, photographic chemicals, agricultural chemicals and others., This molecule is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines., This molecule is an organic compound with the formula C6H5NH2. Consisting of an amine attached to a benzene ring, aniline is the prototypical aromatic amine. Being a precursor to many industrial chemicals, its main use is in the manufacture of precursors to polyurethane. Like most volatile amines, it possesses the somewhat unpleasant odour of rotten fish. Aniline is colorless, but it slowly oxidizes and resinifies in air, giving a red-brown tint to aged samples., This molecule is produced or used. The acute (short-term) and chronic (long-term) effects of aniline in humans consist mainly of effects on the lung, such as upper respiratory tract irritation and congestion. Chronic exposure may also result in effects on the blood. Human cancer data are insufficient to conclude that aniline is a cause of bladder tumors while animal studies indicate that aniline causes tumors of the spleen. EPA has classified aniline as a Group B2, probable human carcinogen., This molecule is a natural product found in Camellia sinensis and Trigonella foenum-graecum with data available., This molecule is an organic chemical compound, specifically a primary aromatic amine. It consists of a benzene ring attached to an amino group. This molecule is oily and, although colorless, it can be slowly oxidized and resinified in air to form impurities which can give it a red-brown tint. Its boiling point is 184 degree centigrade and its melting point is -6 degree centegrade. It is a liquid at room temperature. Like most volatile amines, it possesses a somewhat unpleasant odour of rotten fish, and also has a burning aromatic taste; it is a highly acrid poison. It ignites readily, burning with a large smoky flame. This molecule reacts with strong acids to form salts containing the anilinium (or phenylammonium) ion (C6H5-NH3+), and reacts with acyl halides (such as acetyl chloride (ethanoyl chloride), CH3COCl) to form amides. The amides formed from aniline are sometimes called anilides, for example CH3-CO-NH-C6H5 is acetanilide, for which the modern name is N-phenyl ethanamide. Like phenols, aniline derivatives are highly reactive in electrophilic substitution reactions. For example, sulfonation of aniline produces sulfanilic acid, which can be converted to sulfanilamide. Sulfanilamide is one of the sulfa drugs which were widely used as antibacterial in the early 20th century. This molecule was first isolated from the destructive distillation of indigo in 1826 by Otto Unverdorben. In 1834, Friedrich Runge isolated from coal tar a substance which produced a beautiful blue color on treatment with chloride of lime; this he named kyanol or cyanol. In 1841, C. J. Fritzsche showed that by treating indigo with caustic potash it yielded an oil, which he named aniline, from the specific name of one of the indigo-yielding plants, Indigofera anil, anil being derived from the Sanskrit, dark-blue.",CHEMBL538,,
+[C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][O][C][C][Cl],CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKFRAOGHWKADFJ-UHFFFAOYSA-N,8809.0,This molecule is an alkylbenzene.,CHEMBL1903447,,
+[O][=C][Branch1][C][O-1][C][O][Sb][O][C][=Branch1][C][=O][C][Branch1][Ring2][O][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Sb][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][O][Ring1][=Branch1],O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2,0.0,,,,,0.0,,1.0,0.0,1.0,0.0,1.0,JFVMOLRNQCNLCH-UHFFFAOYSA-J,,,,O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],O=C1c2ccccc2C(=O)c2ccccc21,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,RZVHIXYEVGDQDX-UHFFFAOYSA-N,6780.0,"This molecule appears as yellow crystals or powder. (NTP, 1992)",CHEMBL55659,,27382.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Nc1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWZYAGGXGHYGMB-UHFFFAOYSA-N,227.0,"This molecule appears as odorless white to pale-yellow or tan crystalline powder with a sweetish taste. (NTP, 1992)",CHEMBL14173,,
+[C][=C][C][C][Branch1][Branch2][C@H1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KQPKPCNLIDLUMF-MRVPVSSYSA-N,5193.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It is functionally related to a barbituric acid. It is a conjugate acid of a secobarbital (1-).",CHEMBL3561391,,
+[C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBGIVFWFUFKIQN-SECBINFHSA-N,65801.0,This molecule is the R-enantiomer of fenfluramine. It is an enantiomer of a (S)-fenfluramine.,CHEMBL438145,,
+[C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@H](C)Cc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MYWUZJCMWCOHBA-SECBINFHSA-N,36604.0,This molecule is a member of amphetamines.,CHEMBL1927030,,
+[C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MYWUZJCMWCOHBA-VIFPVBQESA-N,10836.0,"This molecule is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It is functionally related to a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).",CHEMBL1201201,,
+[C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](N)C(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PUAQLLVFLMYYJJ-SSDOTTSWSA-N,,,CHEMBL3301840,,
+[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](N)C(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PUAQLLVFLMYYJJ-ZETCQYMHSA-N,62258.0,This molecule is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid.,CHEMBL2104047,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C],CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NMCHYWGKBADVMK-UHFFFAOYSA-N,19527.0,This molecule is an oxopurine.,CHEMBL2111152,,
+[C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN[C@@H](C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YAGBSNMZQKEFCO-JTQLQIEISA-N,,,CHEMBL3301837,,
+[C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBGIVFWFUFKIQN-VIFPVBQESA-N,66265.0,"This molecule is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine.",CHEMBL248702,,
+[C][C@H1][N][=C][Branch1][C][N][O][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]1N=C(N)O[C@H]1c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LJQBMYDFWFGESC-VXNVDRBHSA-N,15560173.0,"cid is 15560173,compound_name is (4R,5R)-4-Methylaminorex,cid_paras is 15560173,Molecular_Weight is 176.21,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 176.094963011,Monoisotopic_Mass is 176.094963011,Topological_Polar_Surface_Area is 47.6,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 209,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2355728,,
+[C][=C][C][O][C][Branch1][C][C][=O],C=CCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FWZUNOYOVVKUNF-UHFFFAOYSA-N,11584.0,This molecule appears as a liquid. Insoluble in water and slightly less dense than water. Hence floats on water. Poisonous by ingestion and moderately toxic by inhalation and skin contact. Irritating to skin and eyes.,CHEMBL1890774,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGCLLPNLLBQHPF-UHFFFAOYSA-N,3032604.0,"This molecule is a pale yellow oily liquid with a faint odor. Used as an insecticide for citrus, cotton, and deciduous fruit and nuts. and as an acaricide. (EPA, 1998)",CHEMBL3182713,,
+[O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],Oc1ccc(-c2ccccc2)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,1.0,0.0,,0.0,YXVFYQXJAXKLAK-UHFFFAOYSA-N,7103.0,This molecule is a member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4.,CHEMBL73380,,40489.0
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1-c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,LLEMOWNGBBNAJR-UHFFFAOYSA-N,7017.0,"This molecule appears as light lavender crystals or solid. (NTP, 1992)",CHEMBL108829,,64018.0
+[C][C][=Branch1][C][=O][O][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)O[Hg]c1ccccc1,0.0,1.0,,,,1.0,1.0,1.0,,1.0,,1.0,XEBWQGVWTUSTLN-UHFFFAOYSA-M,16682730.0,"Small lustrous prisms. Toxic by ingestion, inhalation and skin absorption. May severely irritate skin and eyes. Used as an herbicide and fungicide. as such, is mixed with organic solvent for the purpose of application.",,CC(=O)O[Hg]c1ccccc1,
+[O][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0.0,1.0,,,,1.0,,,1.0,1.0,1.0,,BFWMWWXRWVJXSE-UHFFFAOYSA-M,9907219.0,"This molecule is an Agricultural fungicide for potatoes, sugar beet, pecans and peanuts. This molecule belongs to the family of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic.",,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,
+[C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C],CCCOC(=O)CCCCC(=O)OCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NKOUWLLFHNBUDW-UHFFFAOYSA-N,7790.0,This molecule is a fatty acid ester.,CHEMBL3187954,,
+[O][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C1OC(=O)c2ccccc21,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGRFSURHDFAFJT-UHFFFAOYSA-N,6811.0,This molecule appears as a colorless to white lustrous solid in the form of needles with a mild distinctive odor. Moderately toxic by inhalation or ingestion and a skin irritant. Melting point 64 °F Flash point 305 °F. Forms a corrosive solution when mixed with water. Used in the manufacture of materials such as artificial resins.,CHEMBL1371297,,253671.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],NC(=O)c1ccccc1C(N)=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,NAYYNDKKHOIIOD-UHFFFAOYSA-N,6956.0,"This molecule appears as colorless crystals or off-white powder. (NTP, 1992)",CHEMBL3189112,,
+[C][C][O][P][=Branch1][C][=S][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,AIGRXSNSLVJMEA-UHFFFAOYSA-N,16421.0,"Light yellow crystalline powder with an aromatic odor. Used as an insecticide for cotton and an acaricide. (EPA, 1998)",CHEMBL3184641,,
+[N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],NC(=O)c1c(Cl)cccc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JHSPCUHPSIUQRB-UHFFFAOYSA-N,16183.0,This molecule is a member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has a role as a herbicide and a marine xenobiotic metabolite. It is a dichlorobenzene and a member of benzamides.,CHEMBL3184754,,
+[C][C][C][C][C][C][C][C][C][C][N],CCCCCCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHZGKXUYDGKKIU-UHFFFAOYSA-N,8916.0,This molecule is an alkylamine.,CHEMBL109819,,65331.0
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2],CNC(=O)Oc1ccc(N(C)C)c(C)c1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,16247.0,"This molecule is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It is functionally related to a methylcarbamic acid.",CHEMBL1079605,,
+[Cl][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Clc1nc(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,DNDPLEAVNVOOQZ-UHFFFAOYSA-N,12003655.0,"cid is 12003655,compound_name is 2,3,4,5,6-pentachloro(2,6-14C2)pyridine,cid_paras is 12003655,Molecular_Weight is 255.3,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 254.850871,Monoisotopic_Mass is 252.853821,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 129,Isotope_Atom_Count is 2,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1872753,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCOC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,,1.0,0.0,1.0,0.0,ULULAZKOCFNOIM-UHFFFAOYSA-N,,,CHEMBL2271366,,
+[N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],NC[C@H](O)c1ccc(O)c(O)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SFLSHLFXELFNJZ-QMMMGPOBSA-N,439260.0,"This molecule is the R-enantiomer of noradrenaline. It has a role as a vasoconstrictor agent, an alpha-adrenergic agonist, a sympathomimetic agent, a mouse metabolite and a neurotransmitter. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (S)-noradrenaline.",CHEMBL1437,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],O=C(c1ccccc1)C1(O)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNODIIQQMGDSEF-UHFFFAOYSA-N,,,,O=C(c1ccccc1)C1(O)CCCCC1,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEXQDZTYJVXMOS-UHFFFAOYSA-N,13654.0,This molecule is a benzoate ester.,CHEMBL2260721,,
+[C][C][C][C][N][P][Branch1][C][N][Branch1][C][N][=S],CCCCNP(N)(N)=S,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HEPPIYNOUFWEPP-UHFFFAOYSA-N,,,CHEMBL3186430,,
+[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],CN1Cc2c(N)cccc2C(c2ccccc2)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXPANQJNYNUNES-UHFFFAOYSA-N,4528.0,"This molecule is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor.",CHEMBL273575,,
+[C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][S][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=N][Ring1][=Branch2],CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SGXXNSQHWDMGGP-UHFFFAOYSA-N,4513.0,This molecule is a histamine type 2 receptor antagonist (H2 blocker) which is widely used for treatment of acid-peptic disease and heartburn. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL3183075,,
+[C][N][/C][=N][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],CN/C=N/c1ccc(C)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JIIOLEGNERQDIP-UHFFFAOYSA-N,36326.0,"This molecule is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines.",CHEMBL1192540,,
+[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,UIAGMCDKSXEBJQ-UHFFFAOYSA-N,4497.0,This molecule is a second generation calcium channel blocker used in the treatment of cerebral vasospasm after subarachnoid hemorrhage. This molecule is not widely used and has not been implicated in causing clinically apparent acute liver injury.,CHEMBL1428,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)OC(=O)CCC(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YPLYFEUBZLLLIY-UHFFFAOYSA-N,,,CHEMBL3187741,,
+[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2],O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJONHKAYOJNZEC-UHFFFAOYSA-N,4506.0,"This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.",CHEMBL13209,,
+[C][C][C][C][C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][=Branch1][C],CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,0.0,0.0,,,0.0,0.0,1.0,0.0,1.0,1.0,0.0,DOMWKUIIPQCAJU-LJHIYBGHSA-N,169870.0,This molecule is a corticosteroid hormone.,CHEMBL1200848,,
+[F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Cl],Fc1cccc(Cl)c1CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,MJGOLNNLNQQIHR-UHFFFAOYSA-N,,,CHEMBL3186001,,
+[C][O][C][=Branch1][C][=O][N][/N][=C][/C][=C][N+1][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][O][O-1],COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],,,,,,,,0.0,,0.0,,,OVGGLBAWFMIPPY-WUXMJOGZSA-N,135511839.0,This molecule is a quinoxaline derivative.,CHEMBL13779,,
+[C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P],CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,LWRBVKNFOYUCNP-UHFFFAOYSA-N,,,CHEMBL1411716,,
+[O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UNXHWFMMPAWVPI-ZXZARUISSA-N,222285.0,"This molecule is the meso-diastereomer of butane-1,2,3,4-tetrol. It has a role as an antioxidant, a plant metabolite and a human metabolite.",CHEMBL349605,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S][Cl],Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MVWHGTYKUMDIHL-UHFFFAOYSA-N,37034.0,This molecule is a hexachlorobiphenyl.,CHEMBL14377,,4948.0
+[C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,PMATZTZNYRCHOR-CGLBZJNRSA-N,5284373.0,"This molecule is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an anticoronaviral agent and a geroprotector.",CHEMBL160,,
+[C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch2][C],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,UWFYSQMTEOIJJG-FDTZYFLXSA-N,9880.0,"This molecule is a steroid ester resulting from the formal condensation of the carboxy group of acetic acid with the 17-hydroxy group of cyproterone. It is an antiandrogenic drug which has recently been recognized to promote the occurrence and growth of intracranial meningiomas. It has a role as an androgen antagonist, a progestin and a geroprotector. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It is functionally related to a cyproterone.",CHEMBL139835,,
+[N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O],N[C@@H](CS)C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XUJNEKJLAYXESH-REOHCLBHSA-N,5862.0,"This molecule is an optically active form of cysteine having L-configuration. It has a role as a flour treatment agent, a human metabolite and an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It is a serine family amino acid, a proteinogenic amino acid, a cysteine and a L-alpha-amino acid. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine. It is a tautomer of a This molecule zwitterion.",CHEMBL863,,
+[C][=C][C][=C][S][C][Branch1][O][S][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P],c1ccc2sc(SNC3CCCCC3)nc2c1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,1.0,1.0,0.0,DEQZTKGFXNUBJL-UHFFFAOYSA-N,7232.0,This molecule is a rubber cure accelerator. It is also a known allergen and dermatological sensitizer.   Sensitivity to This molecule may be identified with a clinical patch test.,CHEMBL1591074,,
+[N][C][C][C][C][C][C][Ring1][=Branch1],NC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PAFZNILMFXTMIY-UHFFFAOYSA-N,7965.0,This molecule appears as a clear colorless to yellow liquid with an odor of ammonia. Flash point 90 °F. Irritates the eyes and respiratory system. Skin contact may cause burns. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL1794762,,
+[O][N][=C][C][C][C][C][Ring1][Branch1],ON=C1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGNXYFLJZILPEK-UHFFFAOYSA-N,14500.0,This molecule is a ketoxime.,CHEMBL3188176,,
+[C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][Branch1][C][Br][=C][\C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1,0.0,1.0,0.0,,0.0,0.0,1.0,1.0,1.0,,0.0,1.0,UPZFHUODAYGHDZ-RMKNXTFCSA-M,,,,COc1ccc(C(=O)C(Br)=CC(=O)[O-])cc1,
+[C][N][Branch1][C][C][N][=N][C][N][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][N][=O],CN(C)N=Nc1nc[nH]c1C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDKXTQMXEQVLRF-UHFFFAOYSA-N,2942.0,"This molecule appears as white to ivory microcrystals or off-white crystalline solid. (NTP, 1992)",CHEMBL1574179,,
+[C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(C)(O)C(Cl)(Cl)Cl,,,,,,,,0.0,,0.0,,,OSASVXMJTNOKOY-UHFFFAOYSA-N,5977.0,This molecule is a tertiary alcohol.,CHEMBL1439973,,
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Cl],O=c1[nH]c2ccccc2c(=O)n1CCCl,,,,,,,,0.0,,0.0,,,HWFSVCPXNLEACG-UHFFFAOYSA-N,,,CHEMBL159446,,
+[C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][=Branch2],CC1=CCC(C(C)C)=CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKFLAYDHMOASIY-UHFFFAOYSA-N,7461.0,"This molecule is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has a role as an antioxidant, a plant metabolite, a volatile oil component and a human xenobiotic metabolite. It is a monoterpene and a cyclohexadiene.",CHEMBL449693,,
+[C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCC(C)CCCC(C)(C)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,WRFXXJKURVTLSY-UHFFFAOYSA-N,,,CHEMBL3188990,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][/N][=C][/N][Branch1][C][C][C],Cc1cc(Cl)ccc1/N=C/N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,STUSTWKEFDQFFZ-KPKJPENVSA-N,22544.0,"This molecule is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.",CHEMBL2288609,,
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,FJLGEFLZQAZZCD-MCBHFWOFSA-M,37888681.0,"This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is a conjugate base of a (3R,5S)-fluvastatin. It is an enantiomer of a (3S,5R)-fluvastatin(1-).",,CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,
+[C][C][C][C][C][Branch1][S][C][C][Ring1][Branch1][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][C][C],CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,0.0,0.0,0.0,,1.0,1.0,0.0,,0.0,,1.0,,BWVZAZPLUTUBKD-UHFFFAOYSA-N,103005.0,This molecule is a monoterpenoid.,CHEMBL3182308,,
+[C][C][=C][C][Branch1][C][O][=C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring2][=Branch2],Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,PWAUCHMQEXVFJR-PMAPCBKXSA-N,636405.0,"This molecule is a third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefpiramide(1-).",CHEMBL1201204,,
+[C][C][O][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BSHWLCACYCVCJE-UHFFFAOYSA-N,3245.0,"These molecules is a member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. It has a role as a mucolytic. It is a N-alkylpiperazine, an ether and an aromatic ketone. It is a conjugate base of an eprazinone(2+).",CHEMBL1885437,,
+[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LNPDTQAFDNKSHK-UHFFFAOYSA-N,119607.0,"This molecule is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide., This molecule was removed from the Canadian, U.S., and E.U. markets in 2005 due to concerns about a possible increased risk of heart attack and stroke., This molecule is a sulfonamide derivative and non-steroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic, and antipyretic activities. This molecule selectively binds to and inhibits cyclooxygenase (COX)-2, thereby preventing the conversion of arachidonic acid into prostaglandins, which are involved in the regulation of pain, inflammation, and fever. This NSAID does not inhibit COX-1 at therapeutic concentrations and therefore does not interfere with blood coagulation.",CHEMBL865,,
+[C][C][C][S][S][C][Branch1][Ring2][C][C][O][=C][Branch1][C][C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,UDCIYVVYDCXLSX-UHFFFAOYSA-N,,,CHEMBL2361888,,
+[C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][S][O][C][C],CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,YPTFHLJNWSJXKG-UHFFFAOYSA-N,5536.0,This molecule is an organic molecular entity.,CHEMBL1725880,,
+[N][N][C][=Branch1][C][=O][C][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PMHFLBQRALFMRT-UHFFFAOYSA-N,,,CHEMBL1357989,,
+[C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KTXBOOWDLPUROC-UHFFFAOYSA-N,71234.0,"CID is 71234,compound_name is Nicaraven,cid_paras is 71234,Molecular_Weight is 284.31,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 284.12732577,Monoisotopic_Mass is 284.12732577,Topological_Polar_Surface_Area is 84,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 362.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1705525,,
+[O][=C][Branch1][P][C][C][C][N][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PQLYZHNINGGVMB-UHFFFAOYSA-N,6540811.0,"cid is 6540811,compound_name is (R)-azabuperone,cid_paras is 6540811,Molecular_Weight is 290.38,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 290.17944152,Monoisotopic_Mass is 290.17944152,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 355,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1965536,,
+[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PZMAHNDJABQWGS-UHFFFAOYSA-N,65600.0,This molecule is a diarylmethane.,CHEMBL1187694,,
+[C][O][C][=C][C][=C][Branch1][S][/C][=N][\N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2][O][C],COc1ccc(/C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HSYFNANHKYNZNI-NVMNQCDNSA-N,6871212.0,This molecule is a derivative of isoniazid with antitubercular activity.,CHEMBL1433067,COc1ccc(C=NNC(=O)c2ccncc2)c(C(=O)O)c1OC,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][Ring1][Branch2][=C][Ring1][N],CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,WGMYEOIMVYADRJ-UHFFFAOYSA-N,8708.0,This molecule is a member of benzothiazoles.,CHEMBL1184360,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,ZZKWNLZUYAGVOT-UHFFFAOYSA-N,,,CHEMBL290624,,
+[C][N][C][C][N][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][N],CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,DOUQJBPSTIKRPH-UHFFFAOYSA-N,,,CHEMBL1620387,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OEGDFSLNGABBKJ-UHFFFAOYSA-N,3275.0,This molecule is an aromatic compound.,CHEMBL1736151,,
+[C][C][=N][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][P][C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][N][=N][O][Ring2][Ring2][Ring2],Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1,0.0,1.0,0.0,0.0,,1.0,,,1.0,1.0,0.0,1.0,IRGFNBRYIWLUOO-AWNIVKPZSA-N,,,CHEMBL3303795,,
+[O][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,ZDKIAVFEUPUCMR-UHFFFAOYSA-N,,,CHEMBL3185722,,
+[C][C][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][N][Branch2][Ring2][Branch2][C][C@H1][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C@@H1][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N],CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,ZTENZJJCFACIAK-ADWVOTLJSA-N,,,CHEMBL3182547,,
+[C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N],CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,0.0,,,,,0.0,,,,,1.0,,WXAKEEQOWUHGCI-UHFFFAOYSA-N,,,CHEMBL1628625,,
+[C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][=C][Ring1][=C][C][C][Ring2][Ring1][N],Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,0.0,0.0,0.0,,,0.0,,1.0,,0.0,1.0,0.0,ZETBBVYSBABLHL-UHFFFAOYSA-N,443391.0,This molecule is an indolyl carboxylic acid.,CHEMBL14460,,5035.0
+[N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1][=N][N-1][Ring2][Ring1][O],NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1,0.0,0.0,0.0,,,0.0,,1.0,,,,,DGNIQYCTNDYIBI-UHFFFAOYSA-M,,,,NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1,
+[C][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=C],Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZJJXGWJIGJFDTL-UHFFFAOYSA-N,3478.0,"This molecule is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide.",CHEMBL1073,,
+[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][#C],CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEBLZLNTKCEFIT-VSXGLTOVSA-N,6215.0,"This molecule is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.",CHEMBL989,,
+[C][C][C][=C][Branch1][C][C][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#C][=O],CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,WIGIZIANZCJQQY-RUCARUNLSA-N,3476.0,"This molecule is a fat soluble vitamin and potent antioxidant that is believed to be important in protecting cells from oxidative stress, regulating immune function, maintaining endothelial cell integrity and balancing normal coagulation. There is no evidence that vitamin E, in physiologic or even super-physiologic, high doses, causes liver injury or jaundice.",CHEMBL1481,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S],COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,0.0,1.0,1.0,,1.0,,0.0,,1.0,,1.0,1.0,HDDSHPAODJUKPD-UHFFFAOYSA-N,3334.0,"This molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug. It is a member of benzimidazoles, a carbamate ester and an aryl sulfide.",CHEMBL37161,,
+[C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=O],COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,0.0,,0.0,,,0.0,,0.0,,0.0,,1.0,JGPMMRGNQUBGND-UHFFFAOYSA-N,3686.0,"This molecule is a member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has a role as an antioxidant and a ferroptosis inhibitor. It is a primary alcohol and a member of 1,4-benzoquinones.",CHEMBL252556,,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][Ring1][=N][=C][Ring1][P],CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,SFBODOKJTYAUCM-UHFFFAOYSA-N,3747.0,"This molecule is a member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has a role as a bone density conservation agent. It is a member of isoflavones and an aromatic ether.",CHEMBL165790,,
+[C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=N][C][=C][C][Branch1][=Branch1][O][C][C][O][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][O],C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,1.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,0.0,,0.0,AAKJLRGGTJKAMG-UHFFFAOYSA-N,176870.0,This molecule is a tyrosine kinase receptor inhibitor that is used in the therapy of advanced or metastatic pancreatic or non-small cell lung cancer. This molecule therapy is associated with transient elevations in serum aminotransferase levels during therapy and rare instances of clinically apparent acute liver injury.,CHEMBL553,,
+[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][Ring1][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][N][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C@][Ring2][Branch1][#Branch1][Ring2][Ring1][Branch1][C],CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LJVAJPDWBABPEJ-PNUFFHFMSA-N,3002190.0,"This molecule is a ketolide, a novel form of macrolide antibiotic that is recommended for treatment of community acquired pneumonia. This molecule was approved for use in the United States in 2004 and subsequently linked to several cases of severe drug induced liver injury.",CHEMBL1136,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,0.0,,0.0,,0.0,0.0,,1.0,,0.0,1.0,0.0,KJHKTHWMRKYKJE-SUGCFTRWSA-N,92727.0,"This molecule is an antiretroviral protease inhibitor used in combination with ritonavir in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and, rarely, clinically apparent, acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with lopinavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL729,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1],Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MNJVRJDLRVPLFE-UHFFFAOYSA-N,123619.0,"This molecule is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.",CHEMBL416146,,
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][S][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1],CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,0.0,,1.0,,,0.0,,0.0,1.0,0.0,1.0,,UCHDWCPVSPXUMX-TZIWLTJVSA-M,24771777.0,This molecule is an aromatic compound.,,CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,
+[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F],CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GAGWJHPBXLXJQN-UORFTKCHSA-N,60953.0,"This molecule is a pyrimidine analogue used as an antineoplastic agent to treat metastatic and advanced forms of breast and colon cancer, often in combination with other agents. This molecule is associated with a low rate of transient serum aminotransferase elevations during therapy but has been only rarely implicated in cases of clinically apparent acute liver injury.",CHEMBL1773,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C@][Ring1][O][Ring1][#Branch1][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F],C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,JWJOTENAMICLJG-QWBYCMEYSA-N,6918296.0,"This molecule is a 5-alpha reductase inhibitor used in the therapy of symptomatic benign prostatic hypertrophy. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL1200969,,
+[C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0.0,,,0.0,0.0,0.0,,,0.0,,1.0,,JZCPYUJPEARBJL-UHFFFAOYSA-N,104850.0,"This molecule is a carbohydrazide obtained by formal condensation of the carboxy group of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. It is a potent and selective cannabinoid receptor 1 (CB1R) antagonist. Besides its antagonistic properties, numerous studies have shown that, at micromolar concentrations rimonabant behaves as an inverse agonist at CB1 receptors. The drug was the first selective CB1 antagonist/inverse agonist introduced into clinical practice to treat obesity and metabolic-related disorders. It was later withdrawn from market due to CNS-related adverse effects including depression and suicidal ideation. It has a role as an anti-obesity agent, a CB1 receptor antagonist and an appetite depressant. It is a member of pyrazoles, a dichlorobenzene, a carbohydrazide, an amidopiperidine and a member of monochlorobenzenes.",CHEMBL111,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][O][O],C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,,,,,,,,,,0.0,,,FRPJXPJMRWBBIH-RBRWEJTLSA-N,259331.0,"This molecule is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It is functionally related to a 17beta-estradiol.",CHEMBL1575,,
+[N][C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FHRSHSOEWXUORL-HDJSIYSDSA-N,2680.0,This molecule is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.,CHEMBL1187445,,
+[N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O],NC(CS)C(=O)O,,,,,,,,0.0,,0.0,,,XUJNEKJLAYXESH-UHFFFAOYSA-N,594.0,"This molecule is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.",CHEMBL54943,,28138.0
+[N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QIVBCDIJIAJPQS-SECBINFHSA-N,9060.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL292303,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][Ring1][N],CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,0.0,0.0,1.0,,,0.0,0.0,,0.0,0.0,,0.0,TZBPRYIIJAJUOY-UHFFFAOYSA-N,31957.0,"Straw colored liquid. Used as a pesticide. (EPA, 1998)",CHEMBL1315977,,239309.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][N][=O],CC(C)(C)NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLEHSYHLHLHPAL-UHFFFAOYSA-N,14233.0,"CID is 14233,compound_name is tert-Butylurea,cid_paras is 14233,Molecular_Weight is 116.16,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 116.094963011,Monoisotopic_Mass is 116.094963011,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 93.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184658,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCC[N+](C)(C)C,0.0,,0.0,1.0,,0.0,,1.0,0.0,0.0,0.0,,VICYBMUVWHJEFT-UHFFFAOYSA-N,8153.0,This molecule is a quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen.,CHEMBL1180004,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)c1ccc(O)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YQUQWHNMBPIWGK-UHFFFAOYSA-N,7465.0,This molecule is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.,CHEMBL29966,,
+[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N],Cc1cccc(N)c1N,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,AXNUJYHFQHQZBE-UHFFFAOYSA-N,17593.0,"CID is 17593,compound_name is 2,3-Diaminotoluene,cid_paras is 17593,Molecular_Weight is 122.17,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 122.084398327,Monoisotopic_Mass is 122.084398327,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 92.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is OtherSolid,Color/Form is Crystals,Boiling_Point is 255°C,Melting_Point is 63.5°C,Solubility is Verysolubleinacetone,benzene,ethanol"",""Markup"":[{""Start"":16,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/acetone"",""Type"":""PubChemInternalLink"",""Extra"":""CID-180""",CHEMBL3183504,,406428.0
+[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C([O-])COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVSKIKFHRZPJSS-UHFFFAOYSA-M,3388301.0,"This molecule is a chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2,4-D.",,O=C([O-])COc1ccc(Cl)cc1Cl,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCC[N+](C)(C)C,0.0,,0.0,,,0.0,,1.0,0.0,,1.0,,GLFDLEXFOHUASB-UHFFFAOYSA-N,,,CHEMBL1180003,,
+[C][C][Branch1][C][C][Branch1][Ring2][N][=C][=O][C][=C][C][=C][C][Branch1][O][C][Branch1][C][C][Branch1][C][C][N][=C][=O][=C][Ring1][N],CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AZYRZNIYJDKRHO-UHFFFAOYSA-N,,,CHEMBL3183020,,
+[C][C][O][Si][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCCNC(N)=O)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVNLBBGBASVLLI-UHFFFAOYSA-N,,,CHEMBL3187819,,
+[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][Branch1][C][N][=Branch1][C][=O][=O],COC(=O)c1sccc1S(N)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PMXNPOJHBQDJKS-UHFFFAOYSA-N,,,CHEMBL3184199,,
+[N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O],NC(=O)CN1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GMZVRMREEHBGGF-UHFFFAOYSA-N,4843.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.,CHEMBL36715,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O],O=C(c1ccccc1)c1ccc(O)c(O)c1O,0.0,0.0,,0.0,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,HTQNYBBTZSBWKL-UHFFFAOYSA-N,70837.0,"This molecule is a benzenetriol that is benzophenone in which one of the phenyl groups is substituted by hydroxy groups at positions 2, 3, and 4. It is a redox mediator. It has a role as a quorum sensing inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, a human urinary metabolite, a rat metabolite and a drug metabolite. It is a hydroxybenzophenone and a benzenetriol.",CHEMBL1527,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C],CCCCCOC(=O)CCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WRFZKAGPPQGDDQ-UHFFFAOYSA-N,10886.0,This molecule is a fatty acid ester.,CHEMBL3187784,,
+[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Oc1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GHMLBKRAJCXXBS-UHFFFAOYSA-N,5054.0,"This molecule is a very white crystalline solid that becomes pink on exposure to light if not completely pure. Burns although ignition is difficult. Density approximately 1.28 g / cm3. Irritating to skin and eyes. Toxic by skin absorption. Used to make plastics and pharmaceuticals., This molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol, a member of resorcinols and a phenolic donor., This molecule is a 1,3-isomer (or meta-isomer) of benzenediol with the formula C6H4(OH)2. It is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts. It exerts a keratolytic activity. This molecule works by helping to remove hard, scaly, or roughened skin.  Although it is primarily indicated for use as a topical application, resorcinol also possesses a well-documented anti-thyroidal activity that is generally not relied upon for any kind of formal therapeutic indication., This molecule is a natural product found in Xanthium orientale, Anacardium occidentale, and other organisms with data available., This molecule is found in alcoholic beverages. This molecule is present in roasted barley, cane molasses, coffee, beer and wine. This molecule is a flavouring ingredientThis molecule belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.",CHEMBL24147,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C],CCCCCCOC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOKKOFHHJFGZHW-UHFFFAOYSA-N,88454.0,This molecule is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It is functionally related to a hexan-1-ol.,CHEMBL3186132,,
+[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],CC/C=C\CCOC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OSMAJVWUIUORGC-WAYWQWQTSA-N,5352539.0,This molecule is a carboxylic ester.,CHEMBL3183445,,
+[C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCC(=O)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BUYNWUMUDHPPDS-UHFFFAOYSA-N,61384.0,This molecule is a natural product found in Nicotiana tabacum with data available.,CHEMBL3185758,,
+[C][C][/C][=C][\C][C][C][C][C][O],CC/C=C\CCCCCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XJHRZBIBSSVCEL-ARJAWSKDSA-N,5362792.0,"This molecule is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.",CHEMBL3182724,,
+[C][C][C][C][C][C][=C][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1],CCCCCc1cccc(=O)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MAUFTTLGOUBZNA-UHFFFAOYSA-N,33960.0,This molecule is a member of 2-pyranones. It has a role as a metabolite.,CHEMBL503899,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O-1][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2],O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,LAINPTZBIXYTIZ-UHFFFAOYSA-L,3507056.0,"cid is 3507056,compound_name is Sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-9-xanthenyl)benzoate,cid_paras is 3507056,Molecular_Weight is 833.9,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 833.6394,Monoisotopic_Mass is 833.6394,Topological_Polar_Surface_Area is 89.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is -2,Complexity is 797,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][=Branch2][/N][=N][/C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2][C][=C][Ring2][Ring1][N][C],Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OQQYJPVCDFFEIV-QZQOTICOSA-L,,,,Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C,
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][=Branch1][O][C],COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,0.0,1.0,1.0,,1.0,,0.0,0.0,0.0,1.0,0.0,QEVHRUUCFGRFIF-MDEJGZGSSA-N,5770.0,"This molecule appears as white or cream to slightly yellow crystals or crystalline powder. Odorless with a bitter taste. (NTP, 1992)",CHEMBL772,,
+[C][O][C][=C][C][=C][C][=C][N+1][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#C][O][C][O][Ring1][#Branch1],COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,1.0,YBHILYKTIRIUTE-UHFFFAOYSA-N,2353.0,"This molecule is an organic heteropentacyclic compound, an alkaloid antibiotic, a botanical anti-fungal agent and a berberine alkaloid. It has a role as an antilipemic drug, a hypoglycemic agent, an antioxidant, a potassium channel blocker, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor, an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor, an EC 1.21.3.3 (reticuline oxidase) inhibitor, an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, a geroprotector and a metabolite.",CHEMBL295124,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=O+1][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][C][C],CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,FNZDMJUSJBQBQL-UHFFFAOYSA-M,,,,CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C,
+[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C],CC[N+](C)(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SEACXNRNJAXIBM-UHFFFAOYSA-N,,,CHEMBL3305894,,
+[O][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br],O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br,0.0,0.0,0.0,0.0,1.0,,,0.0,1.0,0.0,,1.0,QXWJDGMLSMFETH-FNORWQNLSA-N,,,CHEMBL3182313,,
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][C][O][O][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#C],CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,0.0,0.0,,,,,,,,,,1.0,KCIDXSZMKJKCSV-UHFFFAOYSA-N,10345790.0,"cid is 10345790,compound_name is PharmaGSID_48519,cid_paras is 10345790,Molecular_Weight is 498.3,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 497.06987,Monoisotopic_Mass is 497.06987,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 674,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188518,,
+[O][=C][Branch2][Ring1][Ring1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],O=C([N-]S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1Cl,0.0,0.0,0.0,,,0.0,,,1.0,0.0,,1.0,AUMLVMKWJGCERZ-CMDGGOBGSA-M,,,,O=C([N-]S(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1Cl,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][N][N][Branch1][Ring1][C][C][C][C][N][Branch1][C][C][C],CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,AUEUBSJNKBZSKK-UHFFFAOYSA-N,,,CHEMBL3303793,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][N][C][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Cl],CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XEANIURBPHCHMG-SWLSCSKDSA-N,10432339.0,"cid is 10432339,compound_name is Piragliatin,cid_paras is 10432339,Molecular_Weight is 421.9,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 421.0863050,Monoisotopic_Mass is 421.0863050,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 681,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1783734,,327898.0
+[C][C][C][C][C@H1][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=C][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1],CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXXVJZRGOOIVOD-SANMLTNESA-N,,,CHEMBL1078231,,216036.0
+[O][=C][C][Branch1][C][Cl][C][Branch1][Ring1][C][Cl][C][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OQZCSNDVOWYALR-UHFFFAOYSA-N,91677.0,"This molecule is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide.",CHEMBL2272973,,372827.0
+[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IWVCMVBTMGNXQD-PXOLEDIWSA-N,,,CHEMBL1517,,
+[N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Nc1ccc(Oc2ccc(N)cc2)cc1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HLBLWEWZXPIGSM-UHFFFAOYSA-N,7579.0,"This molecule appears as odorless colorless crystals or an odorless fine, beige powder. (NTP, 1992)",CHEMBL354663,,98705.0
+[C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,IPPAUTOBDWNELX-UHFFFAOYSA-N,,,CHEMBL3185853,,
+[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C],C=CCOc1ccccc1OCC(O)CNC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CEMAWMOMDPGJMB-UHFFFAOYSA-N,4631.0,This molecule is an aromatic ether.,CHEMBL546,,
+[O][=C][Branch1][C][O][C][F],O=C(O)CF,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEWYKACRFQMRMB-UHFFFAOYSA-N,5237.0,This molecule appears as a colorless crystalline solid. May be toxic by ingestion. Used to make other chemicals.,CHEMBL509273,,
+[C][C][C][N][C][C@H1][Branch1][Ring2][C][S][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1],CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YEHCICAEULNIGD-MZMPZRCHSA-N,47811.0,This molecule is an oral dopamine receptor agonist used predominantly in the therapy of Parkinson disease. This molecule therapy is associated with low rate of transient serum enzyme elevations during treatment and has been implicated in rare cases of acute liver injury.,CHEMBL531,,
+[C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,QOFQTBTZCJVITI-UHFFFAOYSA-N,,,CHEMBL3182951,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][Ring1][S],O=C1CCCCCCCCCCCCCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FKUPPRZPSYCDRS-UHFFFAOYSA-N,235414.0,This molecule is a macrolide.,CHEMBL3560504,,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=S][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring2][Ring1][S][C][=C][Ring2][Ring1][#Branch2][O][C],COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC,0.0,,,,0.0,0.0,0.0,,0.0,,0.0,0.0,IFSLBHIBVNZLNQ-UHFFFAOYSA-N,,,CHEMBL2362515,,
+[C][N+1][Branch1][C][C][Branch2][Ring1][P][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HDZAQYPYABGTCL-UHFFFAOYSA-N,3601.0,This molecule is a quaternary ammonium salt.,CHEMBL1201349,,
+[C][=C][C][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],c1ccc(CNCc2ccccc2)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BWLUMTFWVZZZND-UHFFFAOYSA-N,7656.0,This molecule is an aromatic amine.,CHEMBL3182419,,
+[C][O][C][=C][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XCWPUUGSGHNIDZ-UHFFFAOYSA-N,4640.0,This molecule is an organic molecular entity.,CHEMBL2107011,,
+[C][/N][=C][Branch1][Ring1][\N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][/N][=C][Branch1][Ring1][\N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,CRMILLNSJNPAOQ-UHFFFAOYSA-N,,,,CN=C(NC)NCc1ccccc1.CN=C(NC)NCc1ccccc1,
+[O][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCNCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XNIOWJUQPMKCIJ-UHFFFAOYSA-N,4348.0,This molecule is an aromatic amine.,CHEMBL119890,,
+[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,1.0,PQHLRGARXNPFCF-UHFFFAOYSA-N,213037.0,This molecule has been investigated for the basic science of Aortic Valve Stenosis.,CHEMBL2107729,,
+[C][N][C@@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],CN[C@@]1(c2ccccc2Cl)CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YQEZLKZALYSWHR-CYBMUJFWSA-N,644025.0,"This molecule is the R- (less active) enantiomer of ketamine. It has a role as an intravenous anaesthetic, an analgesic and a NMDA receptor antagonist. It is an enantiomer of an esketamine.",CHEMBL467505,,179859.0
+[Cl][C][C][N][Branch1][Ring2][C][C][Cl][C][C][Cl],ClCCN(CCCl)CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,FDAYLTPAFBGXAB-UHFFFAOYSA-N,5561.0,"This molecule is a liquid with faint odor of fish and soap, no odor when pure. Used as a delayed-action casualty military agent.",CHEMBL443613,,
+[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CRZQGDNQQAALAY-UHFFFAOYSA-N,7559.0,This molecule is a member of benzenes.,CHEMBL3189123,,
+[C][C][C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCC[n+]1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,AMKUSFIBHAUBIJ-UHFFFAOYSA-N,,,CHEMBL1195735,,
+[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1].[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,BLAOCPWZWQXYTM-HWTADWFPSA-N,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1.CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1,
+[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BRVHCCPVIILNPA-UHFFFAOYSA-N,,,CHEMBL3186622,,
+[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],CC[N+]1(C)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIHOUJYFWMURBG-UHFFFAOYSA-N,,,CHEMBL3305970,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],CCCC[N+]1(C)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXELHGDYRQLRQO-UHFFFAOYSA-N,,,CHEMBL3305900,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[N][#C][N][=C][=N-1],CCCC[N+]1(C)CCCC1.N#CN=C=[N-],0.0,0.0,,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,LBHLGZNUPKUZJC-UHFFFAOYSA-N,,,CHEMBL3187914,,
+[C][/C][=Branch2][Branch1][#Branch1][=C][Branch1][=N][\C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][S][S][/C][Branch1][=N][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][C][/C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,,,,,,,,0.0,,0.0,,,CKHJPWQVLKHBIH-ZDSKVHJSSA-N,20055424.0,"cid is 20055424,compound_name is Bisibutiamine,cid_paras is 20055424,Molecular_Weight is 702.9,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 19,Exact_Mass is 702.29817356,Monoisotopic_Mass is 702.29817356,Topological_Polar_Surface_Area is 247,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1050,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,
+[C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DKNRELLLVOYIIB-UHFFFAOYSA-N,,,CHEMBL3184156,,
+[C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,0.0,0.0,1.0,,,0.0,1.0,,0.0,1.0,,GXZCAMSPWNHTAE-UHFFFAOYSA-N,,,CHEMBL609570,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1],O=S(=O)(O)c1cc(I)c(O)c2ncccc12,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZBJWWKFMHOAPNS-UHFFFAOYSA-N,11043.0,This molecule is a hydroxyquinoline.,CHEMBL1788402,,328550.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][Branch1][C][O][=N][\C][Branch1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NINIWPMFBXIDMU-UHFFFAOYSA-N,,,CHEMBL159047,,
+[C][O][C@@][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][S][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring2][C],CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SRZNHPXWXCNNDU-RHBCBLIFSA-N,53025.0,"This molecule is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).",CHEMBL474579,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,
+[C][O][C@@][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][#Branch2],CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZOZEZRFJCJXNZ-ZBFHGGJFSA-N,441199.0,"This molecule is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-).",CHEMBL996,,
+[C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2],CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,0.0,,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,FIADGNVRKBPQEU-UHFFFAOYSA-N,27400.0,"This molecule is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It is functionally related to a piperidine. It is a conjugate base of a pizotifen(1+).",CHEMBL294951,,
+[C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@H1][Ring2][Ring2][Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][N],CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,0.0,,,1.0,,0.0,,,0.0,,1.0,1.0,CFCUWKMKBJTWLW-GWRQQDNDSA-N,,,CHEMBL1881779,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,
+[C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/O],C[n+]1ccccc1/C=N/O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBKPUQTUERUYQE-UHFFFAOYSA-O,135398747.0,"This molecule is an antidote to organophosphate pesticides and chemicals. Organophosphates bind to the esteratic site of acetylcholinesterase, which results initially in reversible inactivation of the enzyme. If given within 24 hours,after organophosphate exposure, pralidoxime reactivates the enzyme cholinesterase by cleaving the phosphate-ester bond formed between the organophosphate and acetylcholinesterase.",CHEMBL1420,,
+[C][C][C][N][C@H1][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][Ring1][#Branch2],CCCN[C@H]1CCc2nc(N)sc2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FASDKYOPVNHBLU-ZETCQYMHSA-N,119570.0,"This molecule is a selective dopamine receptor agonist used in the therapy of Parkinson disease. This molecule therapy is associated with a low rate of transient serum enzyme elevations during treatment, but has not been implicated in cases of clinically apparent acute liver injury.",CHEMBL301265,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O],CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TVQZAMVBTVNYLA-UHFFFAOYSA-N,4888.0,This molecule is a pyridochromene.,CHEMBL367463,,
+[O][=C][Branch1][C][Cl][C][Cl],O=C(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VGCXGMAHQTYDJK-UHFFFAOYSA-N,6577.0,This molecule appears as a colorless to light yellow liquid with a very pungent odor. Very toxic by inhalation. Corrosive to metals and tissue.,CHEMBL3187685,,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][=Branch1][C][=O][N][O],CC(=O)NO,,,,,,,,0.0,,0.0,,,RRUDCFGSUDOHDG-UHFFFAOYSA-N,1990.0,This molecule is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It is functionally related to an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.,CHEMBL734,,
+[C][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,VABCILAOYCMVPS-UHFFFAOYSA-N,54676537.0,"This molecule is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.",CHEMBL397420,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,FSQKKOOTNAMONP-UHFFFAOYSA-N,1981.0,"This molecule is a carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a monocarboxylic acid, a carboxylic ester, an indol-3-yl carboxylic acid and a member of monochlorobenzenes. It is functionally related to an indometacin.",CHEMBL189171,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FZERHIULMFGESH-UHFFFAOYSA-N,904.0,"This molecule is a white to gray solid. (NTP, 1992)",CHEMBL269644,,3773.0
+[C][C][=C][N][=C][Branch2][O][#Branch1][C][=C][N][=C][Branch2][=Branch2][=Branch2][C][Branch1][C][C][=C][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@][Branch1][C][C][Branch2][=Branch1][S][C@@H1][N][=C][Ring2][Ring1][N][C@][Branch1][C][C][Branch2][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C@@H1][Ring2][Ring1][C][O][C@H1][Ring2][Ring2][=Branch1][C][C][Branch1][C][N][=O][N][Ring2][Branch1][#Branch2][Co+1][C][#N][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@H1][Ring2][=Branch1][=Branch2][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][=Branch1][C][C][C][Branch1][C][N][=O],CC1=C2N=C(C=C3N=C(C(C)=C4[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n6cnc7cc(C)c(C)cc76)[C@@H]1O)[C@H]5CC(N)=O)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,RMRCNWBMXRMIRW-WZHZPDAFSA-L,,,,CC1=C2N=C(C=C3N=C(C(C)=C4C(CCC(N)=O)C(C)(CC(N)=O)C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)([O-])OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)N4[Co+]C#N)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O,
+[C][C][N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C],CCNc1cc(O)ccc1C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,CTGSQPRDMHCIMM-UHFFFAOYSA-N,8428.0,"This molecule is a purple solid. (NTP, 1992)",CHEMBL1520783,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,NYPJDWWKZLNGGM-UHFFFAOYSA-N,3347.0,This molecule appears as a clear viscious yellow liquid with a mild odor. Used as broad spectrum insecticide.,CHEMBL492491,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2],COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PNVJTZOFSHSLTO-UHFFFAOYSA-N,3346.0,"This molecule is a yellow to tan oily liquid with a slight odor of garlic. (NTP, 1992)",CHEMBL1604375,,
+[Fe+3],[Fe+3],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VTLYFUHAOXGGBS-UHFFFAOYSA-N,29936.0,"This molecule is an iron cation and a monoatomic trication. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.",,[Fe+3],
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DBEPLOCGEIEOCV-WSBQPABSSA-N,57363.0,"This molecule is a 5-alpha reductase inhibitor used to treat symptoms of benign prostatic hypertrophy and male pattern baldness. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of clinically apparent, acute liver injury.",CHEMBL710,,
+[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Fe+3],CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],0.0,,,,,0.0,,,,1.0,,0.0,WHDGWKAJBYRJJL-UHFFFAOYSA-K,26710.0,"This molecule is a dark brown to black odorless solid. Used as a fungicide. (NIOSH, 2022)",,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],
+[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFHAOTPXVQNOHP-UHFFFAOYSA-N,3365.0,This molecule is a triazole fungistatic agent used in the treatment of systemic and superficial fungal infections. This molecule therapy can cause transient mild-to-moderate serum aminotransferase elevations and is a known cause of clinically apparent acute drug induced liver injury.,CHEMBL106,,
+[O][=C][Branch1][O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F],O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DJBNUMBKLMJRSA-UHFFFAOYSA-N,3356.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+).",CHEMBL652,,
+[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F],O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,0.0,0.0,1.0,,,0.0,0.0,,0.0,0.0,,0.0,XPHPBNGAXWJHHP-UHFFFAOYSA-N,,,CHEMBL82129,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RZILCCPWPBTYDO-UHFFFAOYSA-N,16562.0,This molecule appears as white crystals or powder. Melting point 163-164 °C. Readily soluble in organic solvents. Used for pre- and post-emergence weed control in cotton.,CHEMBL1569926,,304445.0
+[C][S][/C][Branch1][C][C][=N][/O][C][=Branch1][C][=O][N][Branch1][C][C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\C][S][C],CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,,XDOTVMNBCQVZKG-MKICQXMISA-N,9601227.0,"This molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",CHEMBL1864989,,
+[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IVDRCZNHVGQBHZ-UHFFFAOYSA-N,,,CHEMBL3184836,,
+[C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][/C][=C][Branch1][C][\Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][F],Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZFHGXWPMULPQSE-WTKPLQERSA-N,5281874.0,"This molecule is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is a cyclopropanecarboxylate ester, an organofluorine compound and an organochlorine compound.",CHEMBL1335810,,244571.0
+[C][#C][C][C][=C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O],C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,0.0,0.0,0.0,,,0.0,,,0.0,,,0.0,SMKRKQBMYOFFMU-USXIJHARSA-N,16760153.0,"This molecule is a pyrethroid insecticide. This molecule 1.6% w/w liquid vaporizer is a repellent insecticide which is generally used for the control of mosquitoes in the household. It is also the primary insecticide in certain products for killing wasps and hornets, including their nests. Its mode of action is through contact, with rapid knock down effect. It acts on the insects nervous system.",CHEMBL1876311,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][S][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][O][Cl][C][=C][Ring2][Ring1][Ring2],CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,0.0,,0.0,1.0,,,,1.0,0.0,0.0,1.0,,DWFZBUWUXWZWKD-UHFFFAOYSA-N,91754.0,"This molecule is a pyridazinone, an organochlorine insecticide and an organochlorine acaricide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.",CHEMBL225963,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,AVOLBYOSCILFLL-UHFFFAOYSA-N,6818.0,This molecule is a benzoate ester.,CHEMBL3188746,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,1.0,YEZNLOUZAIOMLT-UHFFFAOYSA-N,610479.0,"This molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. This molecule is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an aminobenzoic acid, an organochlorine compound and a secondary amino compound. It is functionally related to an anthranilic acid.",CHEMBL121626,,
+[C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,PGIBJVOPLXHHGS-UHFFFAOYSA-N,6788.0,This molecule is a phthalate ester and a diester.,CHEMBL3182119,,
+[O][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][#Branch2][Ring1][=Branch1],O=C1NC(=O)C2CC=CCC12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIFFBTOJCKSRJY-UHFFFAOYSA-N,92888.0,This molecule is a member of isoindoles.,CHEMBL3187796,,
+[C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C],C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JBIWCJUYHHGXTC-AKNGSSGZSA-N,,,CHEMBL1433,,
+[O][=C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][#Branch2][Ring1][=Branch1],O=C1OC(=O)C2CC=CCC12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMOUUZVZFBCRAM-UHFFFAOYSA-N,6810.0,"This molecule is a clear colorless to light yellow slight viscous liquid. Highly toxic and a strong irritant to skin, eyes and mucous membranes. Corrosive to skin and metal. Used in making polyester, alkyd resins, and plasticizers.",CHEMBL8001,,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C1NC(=O)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XKJCHHZQLQNZHY-UHFFFAOYSA-N,6809.0,"This molecule is a white to light tan powder. Slightly acidic. (NTP, 1992)",CHEMBL277294,,7113.0
+[O][=C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1],O=C1OC(=O)C2CCCCC12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MUTGBJKUEZFXGO-UHFFFAOYSA-N,85689.0,This molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.,CHEMBL273968,,
+[C][#C][C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring2][Ring1][Ring1][=O],C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VPRAQYXPZIFIOH-OCCSQVGLSA-N,16722126.0,This molecule is a cyclopropanecarboxylate ester and a terminal acetylenic compound. It is functionally related to a (+)-trans-chrysanthemic acid.,CHEMBL1437391,,
+[C][=C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0.0,,1.0,1.0,,0.0,0.0,,0.0,1.0,,1.0,PZBPKYOVPCNPJY-UHFFFAOYSA-N,37175.0,This molecule is a slightly yellow to brown solidified oil. Non-corrosive. Used as a fungicide.,CHEMBL356918,,92389.0
+[C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUPJIGQFXCQJBK-UHFFFAOYSA-N,86137.0,"This molecule is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. It is a pyridinemonocarboxylic acid, an ether, an imidazolone and a member of imidazolines.",CHEMBL1881028,,
+[C][C][Branch1][C][C][C][Branch1][C][C][N][=C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring1][#C][=O],CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CLQMBPJKHLGMQK-UHFFFAOYSA-N,54738.0,"This molecule is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid.",CHEMBL1621900,,
+[C][C][Br],CCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDHPKYGYEGBMSE-UHFFFAOYSA-N,6332.0,This molecule appears as a colorless volatile liquid. Slightly soluble in water and denser than water. Flash point below 0 °F. Vapors are heavier than air. Toxic by inhalation. Irritates skin and eyes. Used to make pharmaceuticals and as a solvent.,CHEMBL156378,,
+[Cl][C][Branch1][C][Cl][Br],ClC(Cl)Br,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FMWLUWPQPKEARP-UHFFFAOYSA-N,6359.0,"This molecule is a colorless, nonflammable liquid. Small amounts are formed naturally by algae in the oceans. Some of it will dissolve in water, but it readily evaporates into air. Only small quantities of bromodichloromethane are produced in the United States. The small quantities that are produced are used in laboratories or to make other chemicals. However, most bromodichloromethane is formed as a by-product when chlorine is added to drinking water to kill bacteria.",CHEMBL346231,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=C][C][=C][Ring1][=N][N][C][C][O],O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,MIWUTEVJIISHCP-UHFFFAOYSA-N,36383.0,"This molecule is a dark blue to dark brown microcrystalline powder. (NTP, 1992)",CHEMBL1561876,,302281.0
+[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Ring1][O],O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFZXDJWFRVEWSR-BUHFOSPRSA-L,,,,O=C1C(=C2Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21,
+[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][Branch1][C][Br][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][=Branch1][C][C@H1][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][Ring2][Ring1][#C],CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,,0.0,1.0,0.0,OZVBMTJYIDMWIL-AYFBDAFISA-N,31101.0,"This molecule is an oral dopamine receptor agonist used predominantly in the therapy of Parkinson disease, but which has other activities including inhibition of prolactin and growth hormone release which has led to its use in acromegaly, infertility and galactorrhea. This molecule therapy is associated with low rate of transient serum enzyme elevations during treatment and has been implicated in rare cases of acute liver injury.",CHEMBL493,,
+[O][B][Branch1][C][O][O],OB(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGBXLFKZBHKPEV-UHFFFAOYSA-N,7628.0,"This molecule is an odorless white solid. Melting point 171 °C. Sinks and mixes with water. (USCG, 1999)",CHEMBL42403,,
+[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][S][C][C][N][C][=N][C][C@H1][Ring1][P][Ring1][=C],C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSKVGTPCRGIANV-ZXFLCMHBSA-N,104838.0,"This molecule is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems. It is a tautomer of an imipenem zwitterion.",CHEMBL148,,
+[N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NHZLNPMOSADWGC-UHFFFAOYSA-N,5338.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL1437847,,
+[O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CDAISMWEOUEBRE-GPIVLXJGSA-N,,,CHEMBL1222251,,
+[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O],O=C(O)[C@H](O)[C@@H](O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEWJPZIEWOKRBE-JCYAYHJZSA-N,444305.0,This molecule is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid.,CHEMBL1236315,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][=C][/C][=C][\C][=C][/C][=C][\C][=C][\N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Branch1][Ring2],CC1(C)C(/C=C\C=C/C=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,0.0,,,0.0,0.0,0.0,0.0,,0.0,,,0.0,BDBMLMBYCXNVMC-UHFFFAOYSA-M,,,,CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#C][I][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch1][I],CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,,,,,,,,0.0,,0.0,,,SMQYOVYWPWASGU-UHFFFAOYSA-N,25229.0,This molecule is an organic molecular entity.,CHEMBL2106389,,
+[C][C][=Branch1][C][=O][N][Branch1][O][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][N][=C][Ring1][=Branch2][I],CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,GSVQIUGOUKJHRC-UHFFFAOYSA-N,27648.0,This molecule is an aromatic amide.,CHEMBL1200770,,
+[C][O][C][=C][C][Branch2][Branch1][S][C@@H1][C][=C][C][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=N][O][C@@H1][O][C@@H1][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C@H1][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][S][O][C][O][Ring2][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O],COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.0,,,,,0.0,,,0.0,,,1.0,NRUKOCRGYNPUPR-NFIYYIGVSA-N,,,CHEMBL2355508,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZDMWZUAOSLBMEY-UHFFFAOYSA-N,12184311.0,"cid is 12184311,compound_name is 1-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide,cid_paras is 12184311,Molecular_Weight is 436.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 5,Exact_Mass is 436.09251851,Monoisotopic_Mass is 436.09251851,Topological_Polar_Surface_Area is 86,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 477,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3185380,,
+[C][O][C][C][Branch1][C][O][C][O],COCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PSJBSUHYCGQTHZ-UHFFFAOYSA-N,92822.0,This molecule is a glycerol ether.,CHEMBL3187682,,
+[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,JEZZOKXIXNSKQD-UHFFFAOYSA-N,,,CHEMBL1079395,,
+[C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][N][C][Ring2][Ring1][O][=O],CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LQZAIAZUDWIVPM-SRVKXCTJSA-N,114750.0,"This molecule is an oligopeptide comprising of (4S)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxylic acid, L-histidine and L-prolinamide joined in sequence by peptide linkages. It is a thyrotropin-releasing hormone (TRH) analog. Its tetrahydrate form is approved in Japan for the treatment of spinal muscular atrophy. It has a role as a nootropic agent, a neuroprotective agent and an analgesic.",CHEMBL2107016,,
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][O][Ring2][Ring1][Ring1],CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,RSNSKUBBVCGSND-UHFFFAOYSA-L,4565177.0,"This molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.",,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12,
+[C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][O][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O],C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,0.0,1.0,0.0,1.0,,0.0,,,,0.0,1.0,0.0,LPMXVESGRSUGHW-HBYQJFLCSA-N,439501.0,"This molecule is a steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor, a plant metabolite, a cardiotonic drug, an ion transport inhibitor and an anti-arrhythmia drug. It is a cardenolide glycoside, a steroid hormone, an alpha-L-rhamnoside, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid and an 11alpha-hydroxy steroid. It is a conjugate acid of an ouabain(1-).",CHEMBL222863,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)OC(=O)CCCCC(=O)OC(C)C,,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,ZDQWESQEGGJUCH-UHFFFAOYSA-N,23368.0,This molecule is a fatty acid ester and an isopropyl ester.,CHEMBL3184058,,
+[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O],O=C(O)CC(O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BJEPYKJPYRNKOW-UHFFFAOYSA-N,525.0,This molecule is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a malate(2-) and a malate.,CHEMBL1455497,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Si][Branch1][C][Cl][Branch1][C][Cl][Cl],C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DOGMJCPBZJUYGB-UHFFFAOYSA-N,,,CHEMBL1882487,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Branch2][S][C][Branch1][C][C][C][C][N][C][C][S][C][Ring1][Branch1][=O],CCOP(=O)(SC(C)CC)N1CCSC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DUFVKSUJRWYZQP-UHFFFAOYSA-N,91758.0,"This molecule is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.",CHEMBL1905657,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2],COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDXMLEQEMNLCQG-UHFFFAOYSA-N,52997.0,"This molecule is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea. It is functionally related to a sulfometuron.",CHEMBL513261,,184020.0
+[C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][Br][=N][C][=Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKTFQHRVFFOHTQ-UHFFFAOYSA-N,11808.0,"This molecule is the active moiety of pamabrom, a mixture of 2-amino-2-methyl-propanol and bromotheophylline. From this mixture, bromotheophylline acts as a weak diuretic that has been used along with some analgesics to relieve the symptoms of premenstrual syndrome.  This molecule is categorized on the FDA as a drug substance with an inactive state since March, 1980. It is also approved by Health Canada to be used alone or in combination with [DB00316] in OTC products.",CHEMBL316160,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2],COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0.0,1.0,0.0,1.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,AOJJSUZBOXZQNB-TZSSRYMLSA-N,31703.0,"This molecule is a deoxy hexoside, an anthracycline, an anthracycline antibiotic, an aminoglycoside, a member of tetracenequinones, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an Escherichia coli metabolite. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.",CHEMBL53463,,
+[C][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C=O)Cc1ccc(C(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFNVDHOSLNRHNN-UHFFFAOYSA-N,517827.0,This molecule is a monoterpenoid.,CHEMBL3183483,,
+[O][=C][Branch1][Ring1][C][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCl)Nc1ccccc1,0.0,0.0,0.0,,,0.0,,1.0,,1.0,0.0,0.0,VONWPEXRCLHKRJ-UHFFFAOYSA-N,,,CHEMBL2164307,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2],COc1ccc(OC)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QMXZSRVFIWACJH-UHFFFAOYSA-N,246724.0,This molecule is a dimethoxybenzene.,CHEMBL4561202,,
+[C][C][C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][O],CCCCC(CC)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSKYSDCYIODJPC-UHFFFAOYSA-N,,,CHEMBL3185639,,
+[C][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C],Cc1cc(O)c(Cl)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PSOJLBXHRBFLLQ-UHFFFAOYSA-N,,,CHEMBL3183654,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GFGSZUNNBQXGMK-UHFFFAOYSA-N,2075.0,This molecule is an organohalogen compound and a carbonyl compound.,CHEMBL1450565,,
+[C][C][=C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],CC1=CCC2C(C1)C2(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,BQOFWKZOCNGFEC-UHFFFAOYSA-N,26049.0,"This molecule is a colorless liquid with a sweet, turpentine-like odor. Floats on water. (USCG, 1999)",CHEMBL506854,,
+[O][=C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1],O=C1CC2CC1C1CCCC21,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OMIDXVJKZCPKEI-UHFFFAOYSA-N,,,CHEMBL3188674,,
+[N][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CUYKNJBYIJFRCU-UHFFFAOYSA-N,10009.0,"CID is 10009,compound_name is 3-Aminopyridine,cid_paras is 10009,Molecular_Weight is 94.11,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 94.0530982,Monoisotopic_Mass is 94.0530982,Topological_Polar_Surface_Area is 38.9,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 54.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is OtherSolid,Boiling_Point is 483.8°F,Melting_Point is 147.2°F,Flash_Point is 190.4°F",CHEMBL25541,,8982.0
+[C][C][Branch1][C][C][O][C][C][O],CC(C)OCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HCGFUIQPSOCUHI-UHFFFAOYSA-N,7996.0,This molecule appears as a clear liquid. An irritant.,CHEMBL3187409,,
+[C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C],CCc1nccnc1C,1.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LNIMMWYNSBZESE-UHFFFAOYSA-N,27457.0,"This molecule is a natural product found in Coffea arabica and Perilla frutescens with data available., This molecule is a member of pyrazines.",CHEMBL3187840,,
+[C][C][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(C)c1ccc2ncccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,NKCQEIXYLHACJC-UHFFFAOYSA-N,,,CHEMBL3183913,,
+[C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][O],Cc1cccc(C(C)(C)C)c1O,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BKZXZGWHTRCFPX-UHFFFAOYSA-N,,,CHEMBL29790,,13138.0
+[C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C],CN(C)CCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DMQSHEKGGUOYJS-UHFFFAOYSA-N,,,CHEMBL177250,,
+[C][C][NH1][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1[nH]cnc1-c1ccc(Cl)cc1,,,,,,,,0.0,,0.0,,,MBKWNJVQSFBLQI-UHFFFAOYSA-N,,,CHEMBL2111114,,
+[O][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,,,,,,,,1.0,,0.0,,,LDXSPUSKBDTEKA-UHFFFAOYSA-N,72106.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL2105059,,
+[O][=N+1][Branch1][C][O-1][C][=C][N][=C][N][Ring1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],O=[N+]([O-])c1cncn1CCN1CCOCC1,,,,,,,,0.0,,0.0,,,MDJFHRLTPRPZLY-UHFFFAOYSA-N,23009.0,This molecule is a member of imidazoles and a C-nitro compound.,CHEMBL435966,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][Ring1][#C][=O],Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,,,,,,,,0.0,,0.0,,,HCYFGRCYSCXKNQ-UHFFFAOYSA-N,69550.0,This molecule is an oxopurine.,CHEMBL70246,,
+[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C(=O)CCc1ccccc1,,,,,,,,0.0,,0.0,,,STPXIOGYOLJXMZ-UHFFFAOYSA-N,,,CHEMBL3183364,,
+[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring2][N][C][=O][=N][Ring1][Branch2],CCOC(=O)C(=O)c1csc(NC=O)n1,,,,,,,,0.0,,0.0,,,NTACMHVXGGGRQU-UHFFFAOYSA-N,,,CHEMBL3561164,,
+[C][O][/N][=C][Branch1][=Branch1][\C][=Branch1][C][=O][O][C][=C][S][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][=N][Ring1][#Branch2],CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1,,,,,,,,1.0,,0.0,,,JVFVSVLCXCDOPD-SDQBBNPISA-N,,,CHEMBL3185218,,
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1,,,,,,,,0.0,,0.0,,,LMXFPUVUUSHCMM-UHFFFAOYSA-N,68862.0,This molecule is a diarylmethane.,CHEMBL2107538,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,,,,,,,,0.0,,0.0,,,QTGAJCQTLIRCFL-UHFFFAOYSA-N,68865.0,"This molecule is an alpha-amino acid ester., This molecule is a non-opioid analgesic devoid of the major contraindications. It is a derivative of [acetaminophen], or paracetamol, with the molecular formula glycine, N, N-diethyl-,4-(acetylamino)phenyl ester. This molecule is a parenteral formulation of paracetamol and thus, it is a prodrug that is completely hydrolyzed to paracetamol. It is not available in the United States but this prodrug has been widely used in other countries such as France since 1985., This molecule is a water-soluble para-aminophenol derivative and ester prodrug of acetaminophen in which acetaminophen is bound to the carboxylic acid diethylglycine, with analgesic and antipyretic activities. Upon intravenous administration, propacetamol is hydrolyzed by plasma esterases into its active form acetaminophen. Although the exact mechanism of action has yet to be fully elucidated despite its widespread use, acetaminophen enters the central nervous system and acts centrally. This agent binds to cyclooxygenase (COX) and prevents the metabolism of arachidonic acid to prostaglandin. A reduction in prostaglandin formation relieves pain and reduces fever. Acetaminophen may also act centrally on cannabinoid receptors and on N-methyl-D-aspartate (NMDA) receptors.",CHEMBL1851805,,
+[C][C][Branch1][C][C][C][C][O],CC(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHTQWCKDNZKARW-UHFFFAOYSA-N,31260.0,"This molecule is a colorless liquid with a mild, choking alcohol odor. Less dense than water, soluble in water. Hence floats on water. Produces an irritating vapor. (USCG, 1999), This molecule is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available.",CHEMBL372396,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C],C=C(C)C(=O)OCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUMACXVDVNRZJZ-UHFFFAOYSA-N,7352.0,"This molecule is a colorless liquid with a flash point of 120 °F. When heated to high temperatures it may release acrid smoke and fumes. If it is subjected to heat for prolonged periods or becomes contaminated, it is subject to polymerization. If the polymerization takes place inside a container, the container may violently rupture. The vapors are heavier than air. It may be irritating to skin and eyes and produce a narcotic effect. It is used in making acrylic resins.",CHEMBL1453087,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C],C=C(C)C(=O)OCCCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,COCLLEMEIJQBAG-UHFFFAOYSA-N,34763.0,"This molecule is a clear liquid. (NTP, 1992)",CHEMBL3187369,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,RYUJRXVZSJCHDZ-UHFFFAOYSA-N,34697.0,"This molecule is a viscous clear colorless liquid. (NTP, 1992)",CHEMBL3185336,,
+[O][=C][=N][C][C][C][C][C][C][Ring1][=Branch1],O=C=NC1CCCCC1,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,KQWGXHWJMSMDJJ-UHFFFAOYSA-N,18502.0,"This molecule appears as a yellowish liquid with an irritating odor. Insoluble in water. Flash point 127 °F. Very toxic by inhalation, skin absorption and ingestion. Used to make pharmaceuticals and agricultural chemicals.",CHEMBL26886,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BREMLQBSKCSNNH-UHFFFAOYSA-M,6126.0,"This molecule is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines.",CHEMBL1200880,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],CC(=O)c1cccc([N+](=O)[O-])c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ARKIFHPFTHVKDT-UHFFFAOYSA-N,8494.0,"This molecule is a light beige powder. (NTP, 1992)",CHEMBL1327526,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],CC(=O)c1ccccc1[N+](=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUGXZLKUDLDTKX-UHFFFAOYSA-N,11346.0,"This molecule is a clear yellow liquid. Insoluble in water. (NTP, 1992)",CHEMBL1881120,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CC(=O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YQYGPGKTNQNXMH-UHFFFAOYSA-N,7487.0,"This molecule appears as yellow prisms or bright yellow powder. (NTP, 1992)",CHEMBL167997,,
+[N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XJCVRTZCHMZPBD-UHFFFAOYSA-N,7423.0,"This molecule appears as yellow needles or yellow powder. (NTP, 1992)",CHEMBL14068,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Nc1ccccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DPJCXCZTLWNFOH-UHFFFAOYSA-N,6946.0,"This molecule is an orange solid with a musty odor. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL274009,,4837.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][S][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][=C][S][Ring1][=N],CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,0.0,0.0,,,0.0,0.0,0.0,,0.0,,1.0,0.0,BHIAIPWSVYSKJS-UHFFFAOYSA-N,2239.0,This molecule is a member of thiophenes and an aromatic amide.,CHEMBL93298,,
+[C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][C][O][C@@H1][Ring2][Ring1][Ring1][C@H1][Ring1][Branch1][Ring1][S],Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41,0.0,0.0,0.0,,,0.0,,,0.0,,,,UGGAILYEBCSZIV-NPVRBOKNSA-N,71902.0,This molecule is an organic heteropentacyclic compound. It has a role as an antifungal drug and a fungal metabolite.,CHEMBL2358628,,
+[C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O],COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IXOXBSCIXZEQEQ-UHTZMRCNSA-N,3011155.0,This molecule is a purine analogue and antineoplastic agent used in the therapy of T cell lymphoblastic leukemia or lymphoma. This molecule is associated with a low rate of transient serum enzyme elevations during therapy and has been linked to rare instances of clinically apparent acute liver injury with jaundice.,CHEMBL1201112,,
+[C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][N][Branch1][C][C][C],COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZXFQRFXLFWWKLX-UHFFFAOYSA-N,3078.0,This molecule is an ether and a member of flavonoids.,CHEMBL519364,,
+[C][C][=Branch1][C][=O][C][Cl],CC(=O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BULLHNJGPPOUOX-UHFFFAOYSA-N,6571.0,"This molecule appears as a yellow-colored liquid with an irritating pungent odor. Light sensitive, but stabilized with the addition of small amounts of water and/or calcium carbonate. Slightly soluble in water and denser than water. Vapors much heavier than air. Irritates skin and eyes. Very toxic by ingestion or inhalation. Used to make other chemicals. A lachrymator.",CHEMBL1231084,,
+[C][C][C][O][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,QPCVHQBVMYCJOM-UHFFFAOYSA-N,4942.0,This molecule is a diarylmethane.,CHEMBL1078261,,
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Ring2][Ring1][=Branch2][O][C],COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FPGCYQVKNKEGRQ-SXLQGMKLSA-N,,,CHEMBL2110987,,
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C],CC(CN1c2ccccc2Sc2cccnc21)N(C)C,0.0,0.0,0.0,,0.0,,0.0,,0.0,,,,OQJBSDFFQWMKBQ-UHFFFAOYSA-N,3781.0,This molecule is a tertiary amino compound and an aromatic amine.,CHEMBL2111066,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,0.0,,0.0,,0.0,,,,,,,,XZEUAXYWNKYKPL-WDYNHAJCSA-N,35805.0,"This molecule is a third-generation selective estrogen receptor (ER) modulator. In India, ormeloxifene has been marketed since the 1990s as a non-hormonal, non-steroidal oral contraceptive taken once a week, and it was later introduced for the treatment of dysfunctional uterine bleeding. Similar to other selective estrogen receptor modulators (SERMs), ormeloxifene has estrogenic activity in the vagina, bone, cardiovascular, and central nervous system tissues, and anti-estrogenic activity in the uterus and breast. The use of ormeloxifene for the treatment of perimenopausal bleeding and the management of menorrhagia has also been investigated. This molecule is marketed in India as a racemic mixture of the l- (levormeloxifene) and d-isomers (d-ormeloxifene) of trans-ormeloxifene. The use of levormeloxifene for the treatment of reduced bone turnover and the prevention of atherosclerosis has been evaluated; however, drug development was discontinued due to adverse events.",CHEMBL301327,,
+[C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=C(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XYLMUPLGERFSHI-UHFFFAOYSA-N,7407.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point 115 °F. May be mildly toxic by ingestion, inhalation and skin absorption. Vapors may be narcotic by inhalation. Used as a solvent and to make other chemicals.",CHEMBL1344773,,
+[O][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(Cl)c1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBLIDPPHFGWTKU-UHFFFAOYSA-N,,,CHEMBL1524654,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],CCCCCCCCCCCCN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,ZRIILUSQBDFVNY-UHFFFAOYSA-N,,,CHEMBL439921,,
+[C][C][N][Branch1][=C][C][C][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring1][P],C1CN(CCOCCN2CCOCC2)CCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMSQJSMSLXVTKN-UHFFFAOYSA-N,,,CHEMBL3187951,,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C],COc1ccc(C=O)cc1OC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WJUFSDZVCOTFON-UHFFFAOYSA-N,8419.0,"This molecule appears as needles or chunky light peach powder. Has an odor of vanilla beans. (NTP, 1992)",CHEMBL1088937,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TVQGDYNRXLTQAP-UHFFFAOYSA-N,7797.0,This molecule is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It is functionally related to a heptanoic acid.,CHEMBL3184220,,
+[C][C][C][C][=Branch1][C][=O][O][C][C],CCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,OBNCKNCVKJNDBV-UHFFFAOYSA-N,7762.0,"This molecule appears as a clear colorless liquid with a pineapple-like odor. Flash point 78 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has a role as a plant metabolite. It is functionally related to an ethanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Chaenomeles speciosa, Psidium guajava, and other organisms with data available.",CHEMBL44800,,
+[C][C][O][C][=Branch1][C][=O][C][C],CCOC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FKRCODPIKNYEAC-UHFFFAOYSA-N,7749.0,"This molecule appears as a clear colorless liquid with a pineapple-like odor. Flash point 54 °F. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is a propanoate ester of ethanol. It has a role as a metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Acca sellowiana, Malus pumila, and other organisms with data available.",CHEMBL44115,,
+[S][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1],Sc1nnc(S)s1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BIGYLAKFCGVRAN-UHFFFAOYSA-N,,,CHEMBL3185279,,
+[C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],C=CC(=O)NC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFHJDMUEHUHAJW-UHFFFAOYSA-N,,,CHEMBL3184503,,
+[Cu+2],[Cu+2],0.0,,0.0,0.0,,0.0,0.0,,0.0,1.0,,0.0,JPVYNHNXODAKFH-UHFFFAOYSA-N,27099.0,"This molecule is an ion of copper carrying a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a copper cation and a monoatomic dication.",,[Cu+2],
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][#C],COc1ccc(Nc2ccc(OC)cc2)cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,1.0,0.0,,,VCOONNWIINSFBA-UHFFFAOYSA-N,7571.0,"This molecule is a fine very light gray to silver-gray crystalline solid. (NTP, 1992)",CHEMBL1586339,,308451.0
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][/N][=C][Branch1][Ring1][\C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,ATROHALUCMTWTB-WYMLVPIESA-N,9570290.0,"cid is 9570290,compound_name is Phoxim,cid_paras is 9570290,Molecular_Weight is 298.30,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 298.05410052,Monoisotopic_Mass is 298.05410052,Topological_Polar_Surface_Area is 95.9,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 389,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1906626,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C],COC(=O)CCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDSFAEKRVUSQDD-UHFFFAOYSA-N,12329.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL1566491,,
+[C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C],COCCOC(=O)c1ccccc1C(=O)OCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSUIVCLOAAJSRE-UHFFFAOYSA-N,8344.0,This molecule is a natural product found in Lonicera japonica with data available.,CHEMBL1302251,,
+[C][O][C][=C][C][Branch1][Ring2][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Br],COc1cc(CCN)c(OC)cc1Br,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,YMHOBZXQZVXHBM-UHFFFAOYSA-N,98527.0,"This molecule is a 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl.",CHEMBL292821,,
+[C][O][C][=C][C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br],COc1cc(C[C@@H](C)N)c(OC)cc1Br,0.0,0.0,0.0,1.0,0.0,0.0,,,0.0,0.0,,0.0,FXMWUTGUCAKGQL-SSDOTTSWSA-N,,,CHEMBL69700,,36412.0
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,0.0,0.0,,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,SFITWQDBYUMAPS-UHFFFAOYSA-N,9567.0,This molecule is a member of quinazolines.,CHEMBL279960,,
+[C][=C][C][C][Branch1][Branch2][C@@H1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KQPKPCNLIDLUMF-QMMMGPOBSA-N,5193.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It is functionally related to a barbituric acid. It is a conjugate acid of a secobarbital (1-).",CHEMBL2144731,,
+[C][C][C@H1][C][C@@H1][C][C@H1][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Branch1][Branch1][C][Ring2][Ring1][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P],CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,HSIBGVUMFOSJPD-CFDPKNGZSA-N,197060.0,"This molecule is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. It has a role as a plant metabolite, an inhibitor, a hallucinogen and a oneirogen. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and an aromatic ether. It is functionally related to an ibogamine. It is a conjugate base of an ibogaine(1+).",CHEMBL1215855,,227520.0
+[C][C][C][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],CCC(N)Cc1c[nH]c2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,ZXUMUPVQYAFTLF-UHFFFAOYSA-N,8367.0,This molecule is a member of indoles.,CHEMBL1619758,,
+[C][O][C][=C][C][Branch1][Ring2][C][C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C],COc1cc(CCN)cc(OC)c1OC,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RHCSKNNOAZULRK-UHFFFAOYSA-N,4076.0,"This molecule is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound.",CHEMBL26687,,12941.0
+[C][C][C][S][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring2][C][C][N][C][=C][Ring1][O][O][C],CCCSc1cc(OC)c(CCN)cc1OC,0.0,,1.0,,,0.0,,,1.0,,,1.0,OLEVEPDJOFPJTF-UHFFFAOYSA-N,24728635.0,"cid is 24728635,compound_name is 2,5-Dimethoxy-4-propylthiophenethylamine,cid_paras is 24728635,Molecular_Weight is 255.38,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 255.12930009,Monoisotopic_Mass is 255.12930009,Topological_Polar_Surface_Area is 69.8,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 204.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Color/Form is 2C-T-7istypicallyavailableinpowderortabletform,butmayalsobefoundincapsulesorliquidform."",""Markup"":[{""Start"":0,""Length"":6,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/2C-T-7"",""Type"":""PubChemInternalLink"",""Extra"":""CID-24728635",CHEMBL126432,,
+[C][O][C][=C][C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br],COc1cc(C[C@H](C)N)c(OC)cc1Br,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,FXMWUTGUCAKGQL-ZETCQYMHSA-N,,,CHEMBL468880,,187789.0
+[C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C],COc1cc(CC(C)C)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,KSAIXMUSQQWFQM-UHFFFAOYSA-N,,,CHEMBL3301733,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ZSDSQXJSNMTJDA-UHFFFAOYSA-N,5569.0,This molecule is a yellow-orange crystalline solid. Denser than water and not soluble in water. Hence sinks in water. Melting point 48.5-49 °C. Used as a selective pre-emergence herbicide.,CHEMBL31970,,14073.0
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=O],CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,,,,,,,,1.0,,0.0,,,ZBVKEHDGYSLCCC-UHFFFAOYSA-N,2449.0,This molecule is an organic molecular entity.,CHEMBL70972,,
+[C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],CN1C(=O)OC(C)(C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRYJRGCIQBGHIV-UHFFFAOYSA-N,5576.0,"This molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by methyl groups at positions 3, 5 and 5. It is an antiepileptic agent. It has a role as a geroprotector and an anticonvulsant.",CHEMBL695,,
+[C][C][=C][C][=C][Branch2][Ring1][S][O][P][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BOSMZFBHAYFUBJ-UHFFFAOYSA-N,6529.0,"This molecule is a crystalline solid. (NTP, 1992)",CHEMBL1596847,,
+[Cl][C][C][Branch1][C][Cl][C][Cl],ClCC(Cl)CCl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFXQEHVMCRXUSD-UHFFFAOYSA-N,7285.0,"This molecule is a synthetic chemical that is also known as allyl trichloride, glycerol trichlorohydrin, and trichlorohydrin. It is a colorless, heavy liquid with a sweet but strong odor. It evaporates very quickly and small amounts dissolve in water. It is mainly used to make other chemicals. Some of it is also used as an industrial solvent, paint and varnish remover, and cleaning and degreasing agent. Very little information is available on the amounts manufactured and the specific uses.",CHEMBL346933,,
+[O][C][C][O][C][C][O][C][C][O],OCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZIBGPFATKBEMQZ-UHFFFAOYSA-N,8172.0,"This molecule is a colorless liquid with a mild odor. Dense than water. (USCG, 1999)",CHEMBL1235259,,
+[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O],OCCN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSEJCLTVZPLZKY-UHFFFAOYSA-N,7618.0,"This molecule is an oily liquid with a mild ammonia odor. Denser than water. Freezing point is 71 °F. (USCG, 1999)",CHEMBL446061,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(C)NCC(O)c1ccc(O)c(O)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JWZZKOKVBUJMES-UHFFFAOYSA-N,3779.0,"This molecule is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.",CHEMBL434,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C],Cc1cc(C)c(N)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BMIPMKQAAJKBKP-UHFFFAOYSA-N,8717.0,"This molecule appears as white crystals or beige powder. (NTP, 1992)",CHEMBL541229,,
+[C][C][Branch1][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1],CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,0.0,0.0,,,,0.0,,1.0,0.0,0.0,1.0,,XWPZUHJBOLQNMN-UHFFFAOYSA-N,86210.0,"This molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.",CHEMBL1883512,,
+[N][#C][N],N#CN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XZMCDFZZKTWFGF-UHFFFAOYSA-N,9864.0,"This molecule appears as colorless deliquescent crystals. Mp: 45 °C; bp: 260 °C. Density: 1.282 g cm-3. Quite soluble in water (77 g / 100 g solution at 15 °C). Soluble in butanol, methyl ethyl ketone, ethyl acetate, alcohols, phenols, amines, ethers. Note: The term ""cyanamide"" is also used to refer to the important compound calcium cyanamide, which is a different chemical.",CHEMBL56279,,
+[O][=C][NH1][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=c1[nH]sc2ccccc12,0.0,,,,0.0,0.0,,,0.0,1.0,1.0,,DMSMPAJRVJJAGA-UHFFFAOYSA-N,17520.0,"This molecule is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.",CHEMBL297304,,22265.0
+[C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QYSPLQLAKJAUJT-UHFFFAOYSA-N,54676228.0,"This molecule is a commonly used nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and is used in therapy of chronic arthritis. This molecule can cause mild serum aminotransferase elevations and, in rare instances, leads to clinically apparent acute liver injury that can be severe and even fatal.",CHEMBL527,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CC(=O)Nc1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPEXTIMJLDWDTL-UHFFFAOYSA-N,8443.0,"This molecule appears as colorless crystals. Insoluble in water. (NTP, 1992)",CHEMBL1568309,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CC(=O)Nc1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALMHSXDYCFOZQD-UHFFFAOYSA-N,10843.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL1528164,,
+[C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][Branch1][Branch1][O][C][C][O][C][O][C][Branch1][Branch1][O][C][C][O][C][C][Ring1][=Branch2][O][C][C][O],CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RGPBUVUVZKQNHD-MDZDMXLPSA-N,124327197.0,"cid is 124327197,compound_name is 2-[(2S)-2-[(2R,3R,5R)-3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate,cid_paras is 124327197,Molecular_Weight is 604.8,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 31,Exact_Mass is 604.41864811,Monoisotopic_Mass is 604.41864811,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 632,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO,
+[Br][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][Branch2][Br][=C][C][Branch1][C][Br][=C][Ring1][S][Br],Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PCEAPJVBSINMNW-UHFFFAOYSA-N,158629.0,"This molecule is a polybrominated biphenyl. Polybrominated biphenyls (PBBs) are a group of 209 synthetic organic compounds with 1-10 bromine atoms attached to biphenyl. They can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)",CHEMBL3182045,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C],CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,DURULFYMVIFBIR-UHFFFAOYSA-N,4883.0,"This molecule is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound.",CHEMBL6995,,
+[C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C],COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,0.0,0.0,1.0,0.0,,0.0,,1.0,,0.0,,0.0,VHLKTXFWDRXILV-UHFFFAOYSA-N,176879.0,"This molecule is a carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has a role as an acaricide. It is functionally related to a carbazic acid. It derives from a hydride of a biphenyl.",CHEMBL1872845,,
+[C][=C][C][C][C][C][C][C][C][=C],C=CCCCCCCC=C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,NLDGJRWPPOSWLC-UHFFFAOYSA-N,15439.0,This molecule is a natural product found in Oryza sativa with data available.,CHEMBL31020,,
+[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCC[Sn](CCCC)(CCCC)CCCC,0.0,,,0.0,,0.0,1.0,1.0,0.0,1.0,1.0,,AFCAKJKUYFLYFK-UHFFFAOYSA-N,15098.0,"This molecule is an organotin compound. It is the starting material of the tributyltin and dibutyltin compounds, which are used as stabilizers for PVC, biocides, fungicides, and anti-biofouling agents. Tin is a chemical element with the symbol Sn and atomic number 50. It is a natural component of the earth's crust and is obtained chiefly from the mineral cassiterite, where it occurs as tin dioxide. (L307, L309, L314)",,CCCC[Sn](CCCC)(CCCC)CCCC,
+[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,,YPQLFJODEKMJEF-UHFFFAOYSA-N,91649.0,"This molecule is a metabolite of flutamide. Flutamide is an oral nonsteroidal antiandrogen drug primarily used to treat prostate cancer. It competes with testosterone and its powerful metabolite, dihydrotestosterone (DHT) for binding to androgen receptors in the prostate gland. By doing so, it prevents them from stimulating the prostate cancer cells to grow. Flutamide has been largely replaced by a newer member of this class, bicalutamide, due to a better side-effect profile. (Wikipedia)",CHEMBL491,,2528.0
+[C][C][=C][C@H1][Branch1][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=N][C@H1][Branch1][C][O][C][Ring1][P],CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2[C@H](O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XJNQXTISSHEQKD-UNXUOHHUSA-N,6537505.0,This molecule is a natural product found in Valeriana officinalis with data available.,CHEMBL1565922,,
+[Cl][In][Branch1][C][Cl][Cl],Cl[In](Cl)Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PSCMQHVBLHHWTO-UHFFFAOYSA-K,49800058.0,"This molecule is a diagnostic radiopharmaceutical agent intended for radiolabeling OncoScint (satumomab pendetide) or ProstaScint (capromab pendetide) used for in vivo diagnostic imaging procedures and for radiolabeling Zevalin (ibritumomab tiuxetan) in preparations used for radioimmunotherapy procedures. It  is supplied as a sterile, pyrogen-free solution of Indium (""'In) Chloride in O.04M HCI.",,Cl[In](Cl)Cl,
+[O][=C][O][AlH3][Branch1][Ring2][O][C][=O][O][C][=O],O=CO[AlH3](OC=O)OC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MJWPFSQVORELDX-UHFFFAOYSA-K,,,CHEMBL3183839,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][O],CCCCOC(=O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VFGRALUHHHDIQI-UHFFFAOYSA-N,81882.0,"CID is 81882,compound_name is Butyl glycolate,cid_paras is 81882,Molecular_Weight is 132.16,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 132.078644241,Monoisotopic_Mass is 132.078644241,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 80.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3184386,,
+[C][C][C][C][=Branch1][C][=O][O-1],CCCC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FERIUCNNQQJTOY-UHFFFAOYSA-M,104775.0,"This molecule is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.",,CCCC(=O)[O-],
+[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CN(C1CCCCC1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSCCALZHGUWNJW-UHFFFAOYSA-N,24210.0,This molecule is an amine.,CHEMBL3186353,,
+[C][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1],Cc1ccnc(N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ORLGLBZRQYOWNA-UHFFFAOYSA-N,1533.0,This molecule is a natural product found in Vachellia rigidula with data available.,CHEMBL40833,,19915.0
+[C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O],CN(C)C(C)(C)CO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XRIBIDPMFSLGFS-UHFFFAOYSA-N,,,CHEMBL3182117,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GRLSWESXIFWOBF-UHFFFAOYSA-M,,,,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1,
+[C][C][=Branch1][C][=O][O][AlH3][Branch1][C][O][O],CC(=O)O[AlH3](O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLMDYFUUSKOJAX-UHFFFAOYSA-K,,,CHEMBL3182518,,
+[As][#In],[As]#[In],0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RPQDHPTXJYYUPQ-UHFFFAOYSA-N,91500.0,"This molecule is a chemical compound of indium and arsenic. It is used for construction of infrared detectors and diode lasers. Arsenic is a chemical element that has the symbol As and atomic number 33. It is a poisonous metalloid that has many allotropic forms: yellow (molecular non-metallic) and several black and grey forms (metalloids) are a few that are seen. Three metalloidal forms of arsenic with different crystal structures are found free in nature (the minerals arsenopyrite and the much rarer arsenolamprite and pararsenolamprite), but it is more commonly found as a compound with other elements.  (T3, L355)",,[As]#[In],
+[C][C][Branch1][C][C][C][C][Branch1][Ring2][N][=C][=O][C][C][Branch1][C][C][Branch1][Branch1][C][N][=C][=O][C][Ring1][#C],CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIMLQBUJDJZYEJ-UHFFFAOYSA-N,169132.0,This molecule appears as a clear to light-yellow liquid. Slightly denser than water and insoluble in water. Toxic by inhalation and skin absorption. Very irritating to skin. Used to make polyurethane coatings.,CHEMBL1509442,,
+[C][N][Branch1][C][C][C][C][C][O][C@H1][C@@H1][Branch1][#Branch1][C][Branch1][C][O][C][O][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][=C][Ring1][#Branch1],CN(C)CCCO[C@H]1[C@@H](C(O)CO)O[C@@H]2OC(C)(C)O[C@H]12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YXBQLONCIPUQKO-ZLOUSURVSA-N,,,CHEMBL3303113,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JGOAIQNSOGZNBX-UHFFFAOYSA-N,2031.0,This molecule is a diarylmethane.,CHEMBL353846,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZMJDSHXVKJFKW-UHFFFAOYSA-M,4694097.0,This molecule is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is a conjugate base of a methyl sulfate.,,COS(=O)(=O)[O-],
+[C][N][Branch1][P][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1],CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,,OJGDCBLYJGHCIH-UHFFFAOYSA-N,2442.0,"This molecule is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+).",CHEMBL253376,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBGZDTIWKVFICR-JLHYYAGUSA-N,5355130.0,"This molecule is a colorless to pale yellow viscous liquid. (NTP, 1992)",CHEMBL3183184,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,
+[C][O][C][C][O][C][=Branch1][C][=O][C][C][#N],COCCOC(=O)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SGLKIEOMYXTGBH-UHFFFAOYSA-N,,,CHEMBL3186943,,
+[C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(=O)OC(C)(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SHSGYHAHMQLYRB-UHFFFAOYSA-N,24915.0,This molecule is an alkylbenzene.,CHEMBL3187337,,
+[C][O][C][Branch1][C][C][=O],COC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KXKVLQRXCPHEJC-UHFFFAOYSA-N,6584.0,"This molecule appears as a clear colorless liquid with a fragrant odor. Moderately toxic. Flash point 14 °F. Vapors heavier than air., This molecule is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound., This molecule is a natural product found in Peristeria elata, Coffea arabica, and other organisms with data available.",CHEMBL14079,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,0.0,,0.0,,,1.0,,,0.0,,1.0,,BIWJNBZANLAXMG-UHFFFAOYSA-N,5993.0,"This molecule is a manufactured chemical that was used as a pesticide in the United States from 1948 to 1988. Technical chlordane is not a single chemical, but is actually a mixture of pure chlordane mixed with many related chemicals. It doesn't occur naturally in the environment. It is a thick liquid whose color ranges from colorless to amber. This molecule has a mild, irritating smell. Some of its trade names are Octachlor and Velsicol 1068. Until 1983, chlordane was used as a pesticide on crops like corn and citrus and on home lawns and gardens. Because of concern about damage to the environment and harm to human health, the Environmental Protection Agency (EPA) banned all uses of chlordane in 1983 except to control termites. In 1988, EPA banned all uses.",CHEMBL196537,,118724.0
+[N][#C][C][C][N][Branch1][Ring2][C][C][O][C][C][O],N#CCCN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZSIRWYMANRZZPE-UHFFFAOYSA-N,,,CHEMBL3186902,,
+[C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,WFNAKBGANONZEQ-UHFFFAOYSA-N,2710.0,This molecule is a diarylmethane.,CHEMBL22150,,
+[O][C][C][C][C][=C][C][C][Ring1][=Branch1],OCC1CC=CCC1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEIYJWQZNGASMA-UHFFFAOYSA-N,15512.0,"CID is 15512,compound_name is 3-Cyclohexene-1-methanol,cid_paras is 15512,Molecular_Weight is 112.17,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 112.088815002,Monoisotopic_Mass is 112.088815002,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 86.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3188995,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,,VXMOONUMYLCFJD-DHLKQENFSA-N,443869.0,This molecule is a dihydropyridine.,CHEMBL2103761,,
+[C][N+1][Branch1][Ring2][C][C][F][C@H1][C][C][C@@H1][Ring1][Branch2][C][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],C[N+]1(CCF)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,,,,,,,,0.0,,0.0,,,OATDVDIMNNZTEY-XWALJWNASA-N,656603.0,"This molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, a tertiary alcohol, an azabicycloalkane and an organofluorine compound.",CHEMBL2110646,,
+[C][O][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][C@H1][Ring2][Ring1][#Branch1][C],COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CNPVJJQCETWNEU-NTKDMRAZSA-N,3009355.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL2365655,,
+[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UREBDLICKHMUKA-CXSFZGCWSA-N,5743.0,"This molecule is an odorless white to off-white crystalline powder with a slightly bitter taste. (NTP, 1992)",CHEMBL384467,,
+[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring2][C][Ring1][#Branch1],Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.0,0.0,0.0,1.0,,,0.0,0.0,0.0,,1.0,0.0,UCJGJABZCDBEDK-UHFFFAOYSA-N,154257.0,This molecule is a phenylindole.,CHEMBL46740,,
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@H1][Ring1][P][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Ring2][O][C],COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,,1.0,,0.0,0.0,,,0.0,,1.0,0.0,CVBMAZKKCSYWQR-WCGOZPBSSA-N,8550.0,"This molecule is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban.",CHEMBL1200515,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][Branch2][=C][C][C@H1][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@H1][Ring1][O][Ring1][S][C][Ring2][Ring1][Ring2],CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,0.0,0.0,0.0,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,NCMZQTLCXHGLOK-ZKHIMWLXSA-N,14709.0,This molecule is a steroid ester.,CHEMBL1480686,,
+[C][C][Branch1][C][C][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][Br][Br][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,1.0,,OWZREIFADZCYQD-NSHGMRRFSA-N,40585.0,"This molecule is a cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a calcium channel agonist and an antifeedant. It is an aromatic ether, an organobromine compound, a nitrile and a cyclopropanecarboxylate ester. It is functionally related to a cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid.",CHEMBL1593566,,
+[N][#C][C][C][C][C][Branch1][Ring1][C][#N][C][C][C][#N],N#CCCCC(C#N)CCC#N,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,LNLFLMCWDHZINJ-UHFFFAOYSA-N,,,CHEMBL3183751,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2],CC1=CC=C(C(C)C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YHQGMYUVUMAZJR-UHFFFAOYSA-N,7462.0,This molecule is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.,CHEMBL2251642,,
+[C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2],COc1nc(C)nc(N)n1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,NXFQWRWXEYTOTK-UHFFFAOYSA-N,15466.0,"This molecule is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether.",CHEMBL3188290,,
+[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][N],CC(C)c1cc(C(C)C)cc(C(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VUMCUSHVMYIRMB-UHFFFAOYSA-N,,,CHEMBL3187859,,
+[N][C][C][C][C][C][C][Branch1][Ring1][C][N][C][Ring1][Branch2],NCC1CCCC(CN)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QLBRROYTTDFLDX-UHFFFAOYSA-N,,,CHEMBL3186877,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,0.0,,1.0,,,0.0,,1.0,0.0,0.0,1.0,,GPXLRLUVLMHHIK-UHFFFAOYSA-N,93379.0,This molecule is a member of the class of phenylureas that is urea substituted by a phenyl group and a 2-chloropyridin-4-yl group at positions 1 and 3 respectively. It is a plant growth regulator widely used in agriculture for improving fruit quality and fruit size. It has a role as a plant growth regulator. It is a member of phenylureas and a monochloropyridine.,CHEMBL1229826,,
+[C][C][Branch1][C][O][C][C][Branch1][C][C][O],CC(O)CC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTCCGKPBSJZVRZ-UHFFFAOYSA-N,12262.0,"CID is 12262,compound_name is 2,4-Pentanediol,cid_paras is 12262,Molecular_Weight is 104.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 104.083729621,Monoisotopic_Mass is 104.083729621,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 39.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1448046,,
+[C][=C][C][=C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],c1ccc(OCCOc2ccccc2)cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XCSGHNKDXGYELG-UHFFFAOYSA-N,,,CHEMBL1901367,,
+[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],Cc1ccc(S(=O)(=O)O)cc1,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,JOXIMZWYDAKGHI-UHFFFAOYSA-N,6101.0,"This molecule appears as colorless to black solid. Odorless or nearly odorless. (USCG, 1999)",CHEMBL541253,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][C][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1],CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,0.0,,1.0,,1.0,0.0,,,1.0,,,,AXUZQJFHDNNPFG-UXBLZVDNSA-M,16760063.0,"cid is 16760063,compound_name is sodium (E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(3-(dimethylamino)-3-oxopropylthio)methylthio)propanoate,cid_paras is 16760063,Molecular_Weight is 514.1,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 513.1073377,Monoisotopic_Mass is 513.1073377,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is -1,Complexity is 687,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,
+[C][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCCNC(C)C(=O)Nc1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVFGUOIZUNYYSO-UHFFFAOYSA-N,4906.0,This molecule is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide.,CHEMBL1194,,
+[F][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],FCOC(C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DFEYYRMXOJXZRJ-UHFFFAOYSA-N,5206.0,"This molecule is one of the most commonly used volatile anesthetic agents, particularly for outpatient anesthesia and has an excellent safety record. Sevoflurane has been implicated in rare single case reports of severe acute liver injury similar to halothane hepatitis.",CHEMBL1200694,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COS(=O)(=O)[O-].C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,AXKJGGRSAVLXTE-UHFFFAOYSA-M,31799.0,"This molecule is a glycolate ester, a member of piperidines and an azaheterocycle sulfate salt.",CHEMBL2106080,,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NJCBUSHGCBERSK-UHFFFAOYSA-N,12675.0,This molecule is a fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and an ultrasound contrast agent. It is a fluoroalkane and a fluorocarbon. It derives from a hydride of a pentane.,CHEMBL1899801,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Ring1][=N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CPZBLNMUGSZIPR-NVXWUHKLSA-N,6337614.0,"This molecule is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is a delta-lactam, an organic heterotricyclic compound and an azabicycloalkane. It is a conjugate base of a palonosetron(1+).",CHEMBL1189679,,
+[C][=C][C][N][C][=C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=C][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring2][=O],C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,,1.0,AYUNIORJHRXIBJ-JDHGPBJTSA-N,,,,C=CCNC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,
+[C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1CCC[C@@H]1c1cccnc1,,,,,,,,0.0,,0.0,,,SNICXCGAKADSCV-SNVBAGLBSA-N,157672.0,This molecule is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is a conjugate base of a (R)-nicotinium(1+). It is an enantiomer of a (S)-nicotine.,CHEMBL9732,,2276.0
+[Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][C][=C][S][C][=Ring1][Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1],Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.0,,0.0,1.0,,,0.0,,0.0,1.0,,,QXHHHPZILQDDPS-UHFFFAOYSA-N,5482.0,"This molecule is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene.",CHEMBL1200438,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],c1ccc2c(c1)ccc1ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNPNZTXNASCQKK-UHFFFAOYSA-N,995.0,"This molecule appears as colorless monoclinic crystals with a faint aromatic odor. Solutions exhibit a blue fluorescence. (NTP, 1992)",CHEMBL46730,,22266.0
+[C][C][C][C][C][C][C][C][N][Ring1][=Branch1],CCCC1CCCCN1,,,,,,,,0.0,,0.0,,,NDNUANOUGZGEPO-UHFFFAOYSA-N,9985.0,"This molecule is a natural product found in Conium, Sarracenia flava, and other organisms with data available.",CHEMBL21867,,8947.0
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,,0.0,IOUNQDKNJZEDEP-UHFFFAOYSA-N,4793.0,"This molecule is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles.",CHEMBL1528531,,293866.0
+[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,FMMOOAYVCKXGMF-MURFETPASA-N,5282184.0,This molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an anti-inflammatory agent. It is functionally related to a linoleic acid.,CHEMBL2106238,,
+[C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][N],COC(=O)c1nc(Cl)c(Cl)nc1N,,,,,,,,1.0,,1.0,,,USYMCUGEGUFUBI-UHFFFAOYSA-N,,,CHEMBL3184300,,
+[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OCC[N+](C)(C)C,,,,,,,,0.0,,0.0,,,OIPILFWXSMYKGL-UHFFFAOYSA-N,187.0,"This molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.",CHEMBL667,,
+[C][C][=C][C@H1][Branch1][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=N][C][C][Ring1][S],CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,1.0,,0.0,FEBNTWHYQKGEIQ-SUKRRCERSA-N,6440940.0,"This molecule is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.",CHEMBL1545045,,298005.0
+[O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCCc1ccccc1,,,,,,,,0.0,,0.0,,,OBKXEAXTFZPCHS-UHFFFAOYSA-M,22053264.0,This molecule is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.,,O=C([O-])CCCc1ccccc1,
+[C][=C][Si][Branch1][#Branch1][O][C][Branch1][C][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,NOZAQBYNLKNDRT-UHFFFAOYSA-N,,,CHEMBL3183604,,
+[C][#C][C@][Branch1][C][O][C][=C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C],C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,0.0,,0.0,SIGSPDASOTUPFS-XUDSTZEESA-N,3033968.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL1213583,,
+[C][C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/S][C][=Branch1][C][=S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O],CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O,0.0,0.0,0.0,,0.0,0.0,,,1.0,,0.0,0.0,CHNUOJQWGUIOLD-SMTGYRLFSA-N,1549120.0,"This molecule is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines and a monocarboxylic acid.",CHEMBL7537,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.0,0.0,,0.0,,0.0,0.0,,0.0,,,,MJJALKDDGIKVBE-UHFFFAOYSA-N,3191.0,This molecule is an organic molecular entity.,CHEMBL305660,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=S][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1],COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,1.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,VPHPQNGOVQYUMG-UHFFFAOYSA-N,3936.0,This molecule is a member of tetralins.,CHEMBL1591365,,
+[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YJQZYXCXBBCEAQ-UHFFFAOYSA-N,56052.0,"This molecule is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.",CHEMBL509336,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SPPTWHFVYKCNNK-FQEVSTJZSA-M,6957672.0,"cid is 6957672,compound_name is 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate,cid_paras is 6957672,Molecular_Weight is 403.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 403.12939671,Monoisotopic_Mass is 403.12939671,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is -1,Complexity is 583,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,
+[C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,,,,,,,,0.0,,0.0,,,LSNWBKACGXCGAJ-UHFFFAOYSA-N,2176.0,"This molecule is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It is functionally related to a piroxicam.",CHEMBL1566249,,
+[C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C],COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WZSDNEJJUSYNSG-UHFFFAOYSA-N,,,CHEMBL1974057,,
+[C][O][C@H1][C][C@H1][Branch2][#Branch1][P][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C][Branch1][C][C][=C][C][C@@H1][C][C@@H1][Branch2][Ring1][=C][C][C@][Branch2][Ring1][Branch1][C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=N][O][Ring2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][O][C][C][=Branch1][=Branch2][=C][C][=C][C@@H1][Ring2][Ring2][Branch2][C][C@@][Ring1][S][Ring1][#Branch2][O][C][C@@H1][Ring2][Branch1][Ring1][O][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][=N][O],CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,0.0,0.0,0.0,0.0,,0.0,,,,,1.0,,QLFZZSKTJWDQOS-PKPCRRNFSA-N,,,,COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2][O],CN1C(=O)N(C)C(O)C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGJMYGMNWHYGCB-UHFFFAOYSA-N,,,CHEMBL3185858,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],CC(C)c1ccc(S(=O)(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVLHGLWXLDOELD-UHFFFAOYSA-N,6640.0,This molecule is a sulfonic acid derivative and an organosulfur compound.,,CC(C)c1ccc(S(=O)(=O)O)cc1,
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O],CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,1.0,,0.0,LCFVJGUPQDGYKZ-UHFFFAOYSA-N,2286.0,"This molecule is an odorless yellowish brown liquid. Sinks in water. (USCG, 1999)",CHEMBL258558,,
+[C][=C][C][=C][Branch1][=N][S][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],c1ccc(SCCSc2ccccc2)cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,MHCVYAFXPIMYRD-UHFFFAOYSA-N,,,CHEMBL70902,,
+[C][O][C][C][O][C][C][O][C],COCCOCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SBZXBUIDTXKZTM-UHFFFAOYSA-N,8150.0,"This molecule is a colorless watery liquid with a pleasant odor. Floats and mixes with water. (USCG, 1999), This molecule is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It is functionally related to a diethylene glycol.",CHEMBL1234162,,
+[C][C][C][C][N][C][=Branch1][C][=O][O][C][C][#C][I],CCCCNC(=O)OCC#CI,0.0,0.0,0.0,,,0.0,0.0,,1.0,0.0,1.0,1.0,WYVVKGNFXHOCQV-UHFFFAOYSA-N,62097.0,This molecule is an off-white solid.,CHEMBL1893913,,
+[O][=C][Branch1][C][O][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S],O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TYCNXOAPQGVAQU-UHFFFAOYSA-N,,,CHEMBL214303,,132628.0
+[N][C][=Branch1][C][=O][N][N][C][Branch1][C][N][=O],NC(=O)NNC(N)=O,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ULUZGMIUTMRARO-UHFFFAOYSA-N,8039.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL3188383,,
+[C][O][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][\C][=C][/C][=Branch1][C][=O][O],COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PETQSXXQDKKRJS-SGMHMRDVSA-N,6537494.0,"cid is 6537494,compound_name is (2Z,4Z,6Z,8E,10Z,12E,14E,16E,18E)-20-methoxy-4,8,12,16-tetramethyl-20-oxidanylidene-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid,cid_paras is 6537494,Molecular_Weight is 394.5,XLogP3 is 7.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 11,Exact_Mass is 394.21440943,Monoisotopic_Mass is 394.21440943,Topological_Polar_Surface_Area is 63.6,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 823,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 9,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)O,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,,,,,,,,0.0,,0.0,,,KVWWTCSJLGHLRM-UHFFFAOYSA-N,,,CHEMBL3188223,,406582.0
+[C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][F][C][=Branch1][C][=O][NH1][C][Ring1][S][=O],Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,,,,,,,,0.0,,0.0,,,GBBJCSTXCAQSSJ-JVZYCSMKSA-N,72327.0,"This molecule is a synthetic pyrimidine analogue with activity against hepatitis B virus (HBV). Intracellularly, clevudine is phosphorylated to its active metabolites, clevudine monophosphate and triphosphate. The triphosphate metabolite competes with thymidine for incorporation into viral DNA, thereby causing DNA chain termination and inhibiting the function of HBV DNA polymerase (reverse transcriptase). This molecule has a long half-life and shows significant reduction of covalently closed circular DNA (cccDNA), therefore the patient is less likely to have a relapse after treatment is discontinued.",CHEMBL475717,,189917.0
+[C][C][C][Branch1][Ring1][C][C][Branch1][O][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,,,,,,,,0.0,,0.0,,,LMBMDLOSPKIWAP-UHFFFAOYSA-N,,,CHEMBL2104668,,
+[C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1,,,,,,,,1.0,,0.0,,,JWMQOWBYKLZSPY-UHFFFAOYSA-N,,,CHEMBL2107217,,
+[C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][=C][Branch2][Ring1][Ring1][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][P][C][N][Branch1][Ring1][C][C][C][Ring2][Ring1][=Branch2][=O],CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,,,,,,,,0.0,,0.0,,,IQVRBWUUXZMOPW-PKNBQFBNSA-N,5311037.0,This molecule is an oxopurine.,CHEMBL431770,,
+[C][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P],CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,,,,,,,,1.0,,0.0,,,IMOLVSPMDGCLMB-UHFFFAOYSA-N,71622.0,This molecule is an alkylbenzene.,CHEMBL2104924,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][O],CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,,,,,,,,0.0,,0.0,,,DOZRDZLFLOODMB-UHFFFAOYSA-N,73219.0,This molecule is a hydroxybenzaldehyde.,CHEMBL225623,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1],CCC(=O)N(c1ccccc1)C1CCNCC1,,,,,,,,0.0,,0.0,,,PMCBDBWCQQBSRJ-UHFFFAOYSA-N,259381.0,"This molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.",CHEMBL3560524,,
+[O][=C][Branch1][Ring1][C][Br][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,,,,,,,,,,0.0,,,WUZSFIKFFXBHMB-UHFFFAOYSA-N,,,CHEMBL3185153,,
+[O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1C=CC(=O)N1c1ccccc1,0.0,,0.0,,,,,,,1.0,,,HIDBROSJWZYGSZ-UHFFFAOYSA-N,13662.0,"This molecule appears as yellow needles. (NTP, 1992)",CHEMBL76012,,41274.0
+[C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZWKUQDQKPYNLL-UHFFFAOYSA-N,26602.0,This molecule is a member of amphetamines.,CHEMBL1697686,,
+[C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][Branch1][C][C][C],C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.0,0.0,0.0,0.0,0.0,,,,0.0,1.0,1.0,,NAVMQTYZDKMPEU-UHFFFAOYSA-N,82146.0,This molecule is a retinoid analogue that is used to treat the skin manifestations of cutaneous T cell lymphoma (CTCL). This molecule therapy is associated with a high rate of serum enzyme elevations and rare instances of clinically apparent acute liver injury.,CHEMBL1023,,
+[C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CC(=O)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LCTONWCANYUPML-UHFFFAOYSA-M,107735.0,"This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It is functionally related to a propionate. It is a conjugate base of a pyruvic acid.",,CC(=O)C(=O)[O-],
+[C][O][C][=C][C][Branch1][=Branch1][S][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XMFCOYRWYYXZMY-UHFFFAOYSA-N,5353.0,"This molecule is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.",CHEMBL286020,,14057.0
+[C][O][C][C][C][C][C][C][C][C][O][C][C][C][Si][Branch1][C][C][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C],COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,0.0,,0.0,,,,0.0,1.0,0.0,,1.0,0.0,HBEMYXWYRXKRQI-UHFFFAOYSA-N,,,CHEMBL3186439,,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][C][C],CC(=O)OC1C2(C)CCC(C2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JUWUWIGZUVEFQB-UHFFFAOYSA-N,107217.0,This molecule is a monoterpenoid.,CHEMBL3186375,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Li+1].[Li+1],O=S(=O)([O-])[O-].[Li+].[Li+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,INHCSSUBVCNVSK-UHFFFAOYSA-L,66320.0,This molecule is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+).,,O=S(=O)([O-])[O-].[Li+].[Li+],
+[O][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],O=Cc1c2ccccc2c(Cl)c2ccccc12,0.0,1.0,0.0,0.0,0.0,1.0,,1.0,0.0,1.0,1.0,0.0,SHYBXXMECBHHFH-UHFFFAOYSA-N,,,CHEMBL3187654,,
+[C][C][C][C][C][Br],CCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YZWKKMVJZFACSU-UHFFFAOYSA-N,8057.0,This molecule is a natural product found in Fucus vesiculosus with data available.,CHEMBL155850,,
+[C][C][C][C][N+1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCCC[n+]1ccc(C)cc1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,NNLHWTTWXYBJBQ-UHFFFAOYSA-N,,,CHEMBL3305951,,
+[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CC[N+]1(C)CCCC1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,LAGDCVJRCOKWTN-UHFFFAOYSA-N,,,CHEMBL3187368,,
+[C][C][NH1][N][=C][C][=Ring1][Branch1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Branch1],Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,0.0,0.0,1.0,1.0,,1.0,,1.0,1.0,,,1.0,UVLBAPBHAHFJSY-UHFFFAOYSA-N,,,CHEMBL1258821,,231710.0
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P],COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,BEZZFPOZAYTVHN-UHFFFAOYSA-N,40854.0,"This molecule is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It is functionally related to a fenbendazole., This molecule is a sulfoxide metabolite of fenbendazole. This benzimidazole antihelminthic protects livestock from roundworm. strongyles, and pinworn.",CHEMBL42442,,
+[C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][=O],CC1CCC(=O)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OACYKCIZDVVNJL-UHFFFAOYSA-N,61209.0,This molecule is a cyclic ketone.,CHEMBL371371,,115490.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITIONVBQFUNVJV-UHFFFAOYSA-N,3309.0,This molecule is an organic molecular entity.,CHEMBL2106603,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][O][C][C][C][C][O][Ring1][P],O=C1CCCCCCCCCCOCCCCO1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MRMOPGVGWFNHIN-UHFFFAOYSA-N,,,CHEMBL3186263,,
+[C][S][S][C][C][=C][O][C][=Ring1][Branch1][C],CSSc1ccoc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SRUTWBWLFKSTIS-UHFFFAOYSA-N,47649.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL3184459,,
+[C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C],Cc1occc(=O)c1OC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VSBHYRPUJHEOBE-UHFFFAOYSA-N,3354132.0,This molecule is a pyranone.,CHEMBL3186742,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCc1ccccc1O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,LCHYEKKJCUJAKN-UHFFFAOYSA-N,12570.0,This molecule is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.,CHEMBL225569,,
+[C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCC(=O)OCc1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YWIJRJQYADFRTL-UHFFFAOYSA-N,61417.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3188412,,
+[C][C][C][C][C][C][O][C][Branch1][C][C][S][Ring1][#Branch1],CCCC1CCOC(C)S1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GKGOLPMYJJXRGD-UHFFFAOYSA-N,101010.0,"This molecule is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.",CHEMBL3183970,,
+[C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][S][Cl],Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,0.0,,1.0,0.0,,0.0,,,0.0,,1.0,,QDNMBJXNLJFNHT-UHFFFAOYSA-N,,,CHEMBL1996278,,
+[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][Ring2][Ring1][=C],CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,PBUNVLRHZGSROC-VTIMJTGVSA-N,114948.0,This molecule is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It is functionally related to an alpha-ergocryptine. It derives from a hydride of an ergotaman.,CHEMBL1743263,,
+[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2],CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,0.0,,0.0,,,,,1.0,1.0,1.0,0.0,1.0,BLMPQMFVWMYDKT-NZTKNTHTSA-N,11556711.0,"This molecule is an irreversible proteasome inhibitor and antineoplastic agent that is used in treatment of refractory multiple myeloma. This molecule is associated with a low rate of serum enzyme elevations during treatment and has been implicated to rare instances of clinically apparent, acute liver injury some of which have been fatal.",CHEMBL451887,,
+[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,AXRYRYVKAWYZBR-GASGPIRDSA-N,148192.0,"This molecule is an antiretroviral protease inhibitor that is used in the therapy and prevention of human immunodeficiency virus (HIV-1) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels, mild elevations in indirect bilirubin concentration and, rarely, clinically apparent, acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with atazanavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL1163,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,0.0,0.0,0.0,,,0.0,,,0.0,,1.0,1.0,ZFSXZJXLKAJIGS-UHFFFAOYSA-N,9719.0,This molecule is a phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has a role as an antibacterial agent. It is a member of phenylureas and a member of monochlorobenzenes. It contains a trifluoromethyl group.,CHEMBL1981438,,
+[C][C][Branch1][C][C][N][N][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,0.0,,1.0,,,0.0,,,1.0,0.0,0.0,,MFAQYJIYDMLAIM-UHFFFAOYSA-N,135565635.0,"This molecule is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a member of phenols, a member of hydroxyindoles, a biaryl, an aromatic amine and a primary amino compound.",CHEMBL1241674,,229330.0
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALEXXDVDDISNDU-KPYZGQEZSA-N,,,CHEMBL306147,,
+[C][C][N][Branch2][Ring2][=N][P][Branch1][=Branch1][N][C][C][Ring1][Ring1][=N][P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][=N][P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1][C][C][O][Ring2][Ring1][O],C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,SCGZIPCHOAVGCL-UHFFFAOYSA-N,65800.0,This molecule is a pentaethyleneimine derivative with antineoplastic alkylating activity. This molecule causes chromosomal breaks in lymphocytes which contributes to its immunosuppressive activity.,CHEMBL471525,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C],CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,OHPVYKXTRACOSQ-UHFFFAOYSA-N,9997821.0,This molecule is a pivaloyloxymethyl ester and a penicillanic acid ester.,,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UAORFCGRZIGNCI-UHFFFAOYSA-N,6317.0,This molecule is a C-nitro compound.,CHEMBL127349,,75744.0
+[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QWCRAEMEVRGPNT-UHFFFAOYSA-N,2477.0,"This molecule is a psychoactive drug used for management of general anxiety disorders and alleviation of the symptoms of anxiety. Despite wide scale use, it is an infrequent cause of serum enzyme elevations and has not been linked to instances of clinically apparent liver injury with jaundice.",CHEMBL49,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P],Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,,,,,,,,0.0,,0.0,,,HQIRNZOQPUAHHV-UHFFFAOYSA-N,2475.0,This molecule is an aromatic ether.,CHEMBL305380,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl],CS(=O)(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QARBMVPHQWIHKH-UHFFFAOYSA-N,31297.0,"This molecule appears as a pale yellow corrosive liquid. More dense than water and insoluble in water. Very toxic by ingestion, inhalation, or skin absorption.",,CS(=O)(=O)Cl,
+[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2],Cc1cccc(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GPSDUZXPYCFOSQ-UHFFFAOYSA-N,7418.0,"This molecule appears as white to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor. (NTP, 1992)",CHEMBL67450,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C(O)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IJFXRHURBJZNAO-UHFFFAOYSA-N,7420.0,"This molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.",CHEMBL65369,,36442.0
+[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],Cc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LPNBBFKOUUSUDB-UHFFFAOYSA-N,7470.0,"This molecule is a white powder. Sublimes. (NTP, 1992)",CHEMBL21708,,
+[C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C(=O)OCCN(CC)CC)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CKWHSYRZDLWQFV-UHFFFAOYSA-N,27368.0,This molecule is an alkylbenzene.,CHEMBL1623049,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHBHBVVOGNECLV-OBQKJFGGSA-N,440707.0,"This molecule is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol.",CHEMBL253144,,157650.0
+[C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,0.0,,1.0,0.0,0.0,,,,1.0,0.0,1.0,0.0,YJGVMLPVUAXIQN-XVVDYKMHSA-N,10607.0,"This molecule is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has a role as an antineoplastic agent, a keratolytic drug, a tubulin modulator, a microtubule-destabilising agent, an antimitotic and a plant metabolite. It is a furonaphthodioxole, a lignan and an organic heterotetracyclic compound.",CHEMBL61,,
+[N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=C][Ring1][O][C][=C][Ring2][Ring1][C],NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBOCQTNZUPTTEI-UHFFFAOYSA-N,6649.0,"This molecule appears as a colorless, crystalline solid with a geranium-like odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. Moderately toxic by ingestion, inhalation and skin absorption. Readily ignited by sparks or flames and burns intensely and persistently.",CHEMBL1882501,,
+[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][O],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,1.0,1.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VWVSBHGCDBMOOT-IIEHVVJPSA-N,5311067.0,"This molecule is dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.",CHEMBL1766,,
+[N][C][/C][=C][/C][=Branch1][C][=O][O],NC/C=C/C(=O)O,,,,,,,,0.0,,0.0,,,FMKJUUQOYOHLTF-OWOJBTEDSA-N,6603697.0,"cid is 6603697,compound_name is cis-4-Aminocrotonic acid,cid_paras is 6603697,Molecular_Weight is 101.10,XLogP3 is -3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 101.047678466,Monoisotopic_Mass is 101.047678466,Topological_Polar_Surface_Area is 63.3,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 87.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL33086,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CC(=O)OC(C)(C)C1CC=C(C)CC1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IGODOXYLBBXFDW-UHFFFAOYSA-N,111037.0,This molecule is a p-menthane monoterpenoid.,CHEMBL3183581,,
+[Cl][Si][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cl[Si](Cl)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OSXYHAQZDCICNX-UHFFFAOYSA-N,6627.0,This molecule is a colorless liquid with a pungent odor. It will burn though it may require some effort to ignite. It is decomposed by water to hydrochloric acid with evolution of heat. It is corrosive to metals and tissue.,CHEMBL2144653,,
+[C][O][C][C][O][C],COCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTHFKEDIFFGKHM-UHFFFAOYSA-N,8071.0,"This molecule appears as a liquid with a sharp odor. Less dense than water. Flash point 34 °F. Mildly toxic by ingestion and inhalation. Severely irritates skin and eyes. Vapors heavier than air. Used to make other chemicals., This molecule is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It is functionally related to an ethylene glycol.",CHEMBL1232411,,
+[C][C][O][C][C][O][C][C],CCOCCOCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LZDKZFUFMNSQCJ-UHFFFAOYSA-N,12375.0,This molecule appears as a clear colorless liquid with a faint ether-like odor. Flash point 95 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL1877517,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=[N+]([O-])c1cccc2ccccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,RJKGJBPXVHTNJL-UHFFFAOYSA-N,6849.0,This molecule appears as a yellow crystalline solid. Insoluble in water and denser than water. May irritate skin and eyes. Readily ignitable and may be difficult to extinguish once ignited. Used to make dyes and other chemicals.,CHEMBL165373,,
+[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O],O=C(O)CCC(=O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KPGXRSRHYNQIFN-UHFFFAOYSA-N,51.0,This molecule is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-).,CHEMBL1686,,
+[S][=C][Branch1][C][S-1][N][C][C][N][C][=Branch1][C][=S][S-1],S=C([S-])NCCNC(=S)[S-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,AWYFNIZYMPNGAI-UHFFFAOYSA-L,4228010.0,This molecule is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid).,,S=C([S-])NCCNC(=S)[S-],
+[O][=C][N][C][C][N][Ring1][Branch1],O=C1NCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YAMHXTCMCPHKLN-UHFFFAOYSA-N,8453.0,This molecule is a member of ureas and an imidazolidinone.,CHEMBL12034,,
+[C][N+1][=Branch1][C][=O][O-1],C[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LYGJENNIWJXYER-UHFFFAOYSA-N,6375.0,This molecule appears as a colorless oily liquid. Flash point 95 °F. May violently decompose if intensely heated when contaminated. Denser than water and slightly soluble in water. Hence sinks in water. Vapors are heavier than air. Moderately toxic. Produces toxic oxides of nitrogen during combustion.,CHEMBL276924,,
+[C][N+1][Branch1][C][O-1][Branch1][Ring2][C][C][Cl][C][C][Cl],C[N+]([O-])(CCCl)CCCl,,,,,,,,0.0,,0.0,,,AFLXUQUGROGEFA-UHFFFAOYSA-N,9335.0,This molecule is a nitrogen mustard.,CHEMBL502759,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BJQHLKABXJIVAM-UHFFFAOYSA-N,8343.0,"This molecule is a manufactured chemical that is commonly added to plastics to make them flexible. DEHP is a colorless liquid with almost no odor. DEHP is present in plastic products such as wall coverings, tablecloths, floor tiles, furniture upholstery, shower curtains, garden hoses, swimming pool liners, rainwear, baby pants, dolls, some toys, shoes, automobile upholstery and tops, packaging film and sheets, sheathing for wire and cable, medical tubing, and blood storage bags.",CHEMBL1242017,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C],O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XITQUSLLOSKDTB-UHFFFAOYSA-N,15787.0,This molecule appears as colorless crystals or black solid. Used as a pre- or post-emergence herbicide.,CHEMBL561004,,197099.0
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O],CCCCC(CC)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIWUKEYIRIRTPP-UHFFFAOYSA-N,7720.0,"This molecule appears as a dark brown liquid with an aromatic odor. Insoluble in water and less dense than water. Flash point between 140 - 175 °F. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption., This molecule is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Lonicera japonica, and other organisms with data available.",CHEMBL31637,,
+[C][C][C][O][C][Ring1][Ring1][C][C][Ring1][#Branch1][C][C][O][Ring1][Ring1],C1CC2OC2CC1C1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OECTYKWYRCHAKR-UHFFFAOYSA-N,7833.0,"This molecule is a clear colorless liquid. Sets to glass at -67 °F. Faint olefinic odor. (NTP, 1992)",CHEMBL1734307,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IANUJLZYFUDJIH-UHFFFAOYSA-N,86429.0,"This molecule is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of monofluorobenzenes, an aromatic amide and a member of thiadiazoles.",CHEMBL1886718,,336788.0
+[C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PWNAWOCHVWERAR-UHFFFAOYSA-N,62210.0,This molecule is a C-nitro compound.,CHEMBL1863540,,
+[C][C][=N][N][Branch1][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][/C][=N][/O][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N],Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,0.0,0.0,0.0,,,,0.0,1.0,0.0,0.0,,0.0,YYJNOYZRYGDPNH-MFKUBSTISA-N,9576412.0,This molecule is a pyrazole acaricide and a tert-butyl ester. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a hydride of a 1H-pyrazole.,CHEMBL365100,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,0.0,,1.0,1.0,,1.0,1.0,,0.0,1.0,,1.0,UZCGKGPEKUCDTF-UHFFFAOYSA-N,91731.0,"This molecule is a member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a C-nitro compound, a chloropyridine, an aminopyridine, a secondary amino compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.",CHEMBL1878267,,
+[C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch2][Ring1][C][/N][=C][\S][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl],COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCNQYNHDVRPZIH-JXAWBTAJSA-N,93542.0,"This molecule is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It is functionally related to a fluthiacet.",CHEMBL1864812,,336656.0
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl],CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IRECWLYBCAZIJM-UHFFFAOYSA-N,443048.0,This molecule is a pyrroline.,CHEMBL1897630,,
+[C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1],C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,FOUWCSDKDDHKQP-UHFFFAOYSA-N,92425.0,"This molecule is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.",CHEMBL2133606,,
+[C][O][/N][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,0.0,,0.0,,0.0,,,1.0,0.0,0.0,,,ZOTBXTZVPHCKPN-HTXNQAPBSA-N,6112114.0,"This molecule is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.",CHEMBL203191,,126759.0
+[C][C][Branch1][C][C][C@@H1][Branch1][=C][/C][=C][Branch1][C][\Cl][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,ZXQYGBMAQZUVMI-GCMPRSNUSA-N,6440554.0,This molecule is a cyhalothrin. It has a role as a pyrethroid ester insecticide.,CHEMBL1905223,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch2],CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FOHHNHSLJDZUGQ-UHFFFAOYSA-N,37393.0,This molecule is a member of phenanthrenes.,CHEMBL1107,,
+[C][N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][C][C@@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][C@@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][C][O],CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XZNUGFQTQHRASN-XQENGBIVSA-N,3081545.0,"This molecule is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.",CHEMBL1230961,,
+[C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C],CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PFOLLRNADZZWEX-FFGRCDKISA-N,441397.0,"This molecule is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It is functionally related to an ampicillin.",CHEMBL1583,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1].[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,ZRBGRNFQUZAVDD-HJIBXMCBSA-N,73707345.0,This molecule is an aromatic ether.,,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,
+[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,1.0,1.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,SXYZQZLHAIHKKY-GSTUPEFVSA-N,5282493.0,"This molecule is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a clocortolone.",CHEMBL1200975,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C],CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOEMGAFJFRBGGG-UHFFFAOYSA-N,1978.0,"This molecule is a cardioselective beta-blocker used in the treatment of hypertension, angina pectoris and cardiac arrhythmias. This molecule has been linked to several instances of clinically apparent drug induced liver injury.",CHEMBL642,,
+[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1],Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,YYUAYBYLJSNDCX-UHFFFAOYSA-N,54677972.0,"This molecule is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.",CHEMBL53292,,
+[C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][C][=C][C][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][O][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][N][Branch1][C][C][C][C][C@@][Ring2][Branch1][C][Branch1][C][C][O],CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DMUAPQTXSSNEDD-LDWAKBATSA-N,,,,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N],CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MDKGKXOCJGEUJW-UHFFFAOYSA-N,5359.0,"This molecule is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antirheumatic drug, a peripheral nervous system drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.",CHEMBL956,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C],COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,VRQVVMDWGGWHTJ-CQSZACIVSA-N,72287.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a cholinergic antagonist, a non-narcotic analgesic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It derives from a hydride of a 10H-phenothiazine.",CHEMBL1764,,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPHQIXJDBIHMLT-UHFFFAOYSA-N,120203.0,This molecule is a fluorocarbon and a fluoroalkane. It derives from a hydride of a decane.,CHEMBL3184154,,
+[C][=C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],C=CC(=O)O[Sn](CCCC)(CCCC)CCCC,0.0,,,,,,1.0,1.0,,1.0,1.0,,YSUXTNDMKYYZPR-UHFFFAOYSA-M,,,,C=CC(=O)O[Sn](CCCC)(CCCC)CCCC,
+[C][C][C][C][O][C][C][O][C][C][O][C][C][C][C],CCCCOCCOCCOCCCC,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KZVBBTZJMSWGTK-UHFFFAOYSA-N,8210.0,"This molecule is a colorless liquid. Floats on water. (USCG, 1999)",CHEMBL1485392,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C],CNC(=O)Oc1ccccc1OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISRUGXGCCGIOQO-UHFFFAOYSA-N,4944.0,"This molecule is a white to tan crystalline powder with a faint, characteristic odor. Used as an insecticide. (NIOSH, 2022)",CHEMBL446060,,167893.0
+[C][#C][C][Branch1][C][C][Branch1][C][C][O],C#CC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CEBKHWWANWSNTI-UHFFFAOYSA-N,8258.0,"This molecule is a colorless to straw yellow liquid. (USCG, 1999)",CHEMBL3185871,,
+[C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCO,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MWKFXSUHUHTGQN-UHFFFAOYSA-N,8174.0,This molecule appears as a clear colorless liquid with a sweet fat-like odor. Flash point 180 °F. Less dense than water and insoluble in water. Vapors are heavier than air.,CHEMBL25363,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFRVVPUIAFSTFO-UHFFFAOYSA-N,8207.0,"This molecule is an oily liquid; colorless; mild, pleasant odor. Floats on water. (USCG, 1999)",CHEMBL24832,,
+[C][C][C][C][C][C][C][C][O],CCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBPLFHHGFOOTCA-UHFFFAOYSA-N,957.0,"This molecule appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system., This molecule is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol., This molecule has been used in trials studying the treatment of Essential Tremor., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL26215,,
+[C][C][O][C][C][O][C][C][O],CCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXJWXESWEXIICW-UHFFFAOYSA-N,8146.0,"This molecule appears as a colorless, slightly viscous liquid with a mild pleasant odor. Flash point near 190 °F. Used to make soaps, dyes, and other chemicals., This molecule is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol, a hydroxypolyether and a glycol ether. It is functionally related to a diethylene glycol.",CHEMBL1230841,,
+[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O],CCCCCCCCCC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KYWIYKKSMDLRDC-UHFFFAOYSA-N,8163.0,This molecule is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone.,CHEMBL1236582,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][S][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MZHULIWXRDLGRR-UHFFFAOYSA-N,,,CHEMBL3187330,,
+[C][C][C][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O],CC12CCCC=C1C(=O)OC2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LOYDTBZMMPQJNI-UHFFFAOYSA-N,,,CHEMBL3183160,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,,UJAWGGOCYUPCPS-UHFFFAOYSA-N,,,CHEMBL3184368,,
+[O][=C][C][Branch1][#C][C][C][S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MBGGBVCUIVRRBF-UHFFFAOYSA-N,5342.0,This molecule is a sulfoxide and a member of pyrazolidines. It has a role as a uricosuric drug.,CHEMBL832,,
+[C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][C],COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QKLSCPPJEVXONT-UHFFFAOYSA-N,19596.0,This molecule is an organic molecular entity.,CHEMBL485940,,
+[C][C][=N][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][S],Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VACCAVUAMIDAGB-UHFFFAOYSA-N,5328.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1191,,
+[C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][P],Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QPPBRPIAZZHUNT-UHFFFAOYSA-N,5325.0,"This molecule is a sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It is functionally related to a sulfanilamide.",CHEMBL438,,
+[C][O][C][=C][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][P],COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GPTONYMQFTZPKC-UHFFFAOYSA-N,5326.0,"This molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It is functionally related to a sulfanilamide., Long acting sulfonamide used in leprosy, urinary, and respiratory tract infections., This molecule is a long-acting sulfonamide antibacterial agent used to treat urinary tract infections and leprosy.",CHEMBL1200359,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=N][Ring1][P],COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLYWMPOKSSWJAL-UHFFFAOYSA-N,5330.0,"This molecule is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It is functionally related to a sulfanilamide.",CHEMBL268869,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CC(=O)Nc1ccccc1,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYRDKSSFIWVSNM-UHFFFAOYSA-N,7592.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL1604429,,
+[C][C][=Branch1][C][=O][O],CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QTBSBXVTEAMEQO-UHFFFAOYSA-N,176.0,"This molecule is a simple monocarboxylic acid containing two carbons. It has a role as a protic solvent, a food acidity regulator, an antimicrobial food preservative and a Daphnia magna metabolite. It is a conjugate acid of an acetate.",CHEMBL539,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O],CC(=O)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WFDIJRYMOXRFFG-UHFFFAOYSA-N,7918.0,"This molecule appears as a clear colorless liquid with a strong odor of vinegar. Flash point 129 °F. Corrosive to metals and tissue. Density 9.0 lb /gal. Used to make fibers, plastics, pharmaceuticals, dyes, and explosives.",CHEMBL1305819,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CC(=O)Nc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QCXJEYYXVJIFCE-UHFFFAOYSA-N,19266.0,"This molecule appears as needles or off-white powder. (NTP, 1992)",CHEMBL112687,,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][O],CC(=O)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ROWKJAVDOGWPAT-UHFFFAOYSA-N,179.0,"This molecule appears as a light-yellow colored liquid that can form a crystalline solid when it dimerizes. Slightly denser than water. Hence sinks in water. Used to make other chemicals., This molecule is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Coffea arabica, Bacillus anthracis, and other organisms with data available.",CHEMBL3561873,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N],COc1ccc(NC(C)=O)cc1N,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,SJWQCBCAGCEWCV-UHFFFAOYSA-N,,,CHEMBL3184844,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][=C][Ring1][P],CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWPICVVBGZBXNA-UHFFFAOYSA-N,,,CHEMBL1871770,,
+[O][=P][Branch1][C][O][Branch1][C][O][C][N][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O],O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YDONNITUKPKTIG-UHFFFAOYSA-N,16698.0,This molecule is a phosphonoacetic acid.,CHEMBL260191,,
+[C][C][C][Branch1][C][C][S],CCC(C)S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LOCHFZBWPCLPAN-UHFFFAOYSA-N,8029478.0,"cid is 8029478,compound_name is (2S)-butane-2-thiol,cid_paras is 8029478,Molecular_Weight is 90.19,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 90.05032149,Monoisotopic_Mass is 90.05032149,Topological_Polar_Surface_Area is 1,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is 0,Complexity is 19.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183438,,
+[C][C][=C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring1][O][C@@H1][C][C@H1][Branch1][C][C][C][N][C@H1][Ring1][#Branch1][C@H1][Ring1][#Branch2][C],CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,QASFUMOKHFSJGL-LAFRSMQTSA-N,442972.0,This molecule is a member of piperidines. It has a role as a glioma-associated oncogene inhibitor.,CHEMBL254129,,158653.0
+[O][=C][Branch2][Ring1][Ring2][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,,GZIISXIDAZYOLI-UHFFFAOYSA-N,,,CHEMBL1395610,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=[N+]([O-])c1ccc(O)c2ncccc12,0.0,0.0,1.0,,,0.0,0.0,,0.0,1.0,1.0,,RJIWZDNTCBHXAL-UHFFFAOYSA-N,19910.0,"This molecule is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline.",CHEMBL1454910,,
+[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBUXKQSCKVQATK-UHFFFAOYSA-N,,,CHEMBL359839,,
+[C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][S],CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SVYBEBLNQGDRHF-UHFFFAOYSA-N,7181.0,This molecule is a member of benzenes and a sulfonamide.,CHEMBL1355299,,249434.0
+[C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][C][=Branch1][C][=O][O],Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DEQLGSOHGTZKFB-UHFFFAOYSA-N,,,CHEMBL283656,,12011.0
+[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PLSMXIQMWYSHIV-UHFFFAOYSA-N,,,CHEMBL2104053,,
+[C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1],CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,,,,,,,,,,0.0,,,PPQZABOURJVKNI-UHFFFAOYSA-N,6918892.0,"cid is 6918892,compound_name is (4-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone,cid_paras is 6918892,Molecular_Weight is 331.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 331.13838517,Monoisotopic_Mass is 331.13838517,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 445,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL120951,,71467.0
+[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][O],COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OUJTZYPIHDYQMC-LJQANCHMSA-N,6918493.0,"This molecule is an endothelin receptor antagonist used in the therapy of pulmonary arterial hypertension (PAH). This molecule has been associated with a low rate of serum enzyme elevations during therapy, but has yet to be implicated in cases of clinically apparent acute liver injury.",CHEMBL1111,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][N][Ring1][#Branch1],CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,YTBNTDMBGXAOCG-UHFFFAOYSA-N,,,CHEMBL1881106,,
+[C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],CN1CCN(C(=O)C2CCCCC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FRSIMZWJVMLPAI-UHFFFAOYSA-N,,,CHEMBL2107076,,
+[I][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],ICCc1ccccc1,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,KVTHPKXDLVYNCH-UHFFFAOYSA-N,,,CHEMBL1472377,,
+[N][C][C][C][N][C][C][C][N],NCCCNCCCN,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,OTBHHUPVCYLGQO-UHFFFAOYSA-N,5942.0,"This molecule appears as a colorless liquid. Less dense than water. Flash point of 170 °F. Very irritating to skin and eyes, and may be toxic by ingestion. Used to make soaps, dyes, and pharmaceuticals.",CHEMBL28743,,13910.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],O=[N+]([O-])c1cccc(I)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBYAZOKPJYBCHE-UHFFFAOYSA-N,12574.0,"Monoclinic prisms or tan solid. (NTP, 1992)",CHEMBL115511,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GLDOVTGHNKAZLK-UHFFFAOYSA-N,8221.0,"This molecule is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane.",CHEMBL24640,,
+[C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],C=CCCCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CCCMONHAUSKTEQ-UHFFFAOYSA-N,8217.0,This molecule is an octadecene with unsaturation at C-1.,CHEMBL3187417,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][N],CCCCCCCC/C=C\CCCCCCCCN,,,,,,,,0.0,,0.0,,,QGLWBTPVKHMVHM-KTKRTIGZSA-N,,,CHEMBL1976606,,
+[C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][C][=C][Ring1][=N],COc1ccc(NC(=O)CC(C)=O)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,SWAJJKROCOJICG-UHFFFAOYSA-N,,,CHEMBL3185475,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCCCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FLIACVVOZYBSBS-UHFFFAOYSA-N,8181.0,This molecule is a fatty acid methyl ester. It has a role as a metabolite.,CHEMBL335125,,
+[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C],COC(=O)CC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BEPAFCGSDWSTEL-UHFFFAOYSA-N,7943.0,"This molecule is a natural product found in Astragalus mongholicus, Myrtus communis, and Astragalus membranaceus with data available.",CHEMBL1986332,,
+[C][N][C][C][O][C][C][Ring1][=Branch1],CN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SJRJJKPEHAURKC-UHFFFAOYSA-N,7972.0,"This molecule appears as a water-white liquid with an ammonia-like odor. Less dense than water and insoluble in water. May be moderately toxic by ingestion, inhalation and skin absorption. Very irritating to skin, eyes, and mucous membranes. Used as a solvent and to make pharmaceuticals.",CHEMBL2448839,,
+[C][C][C][C][Branch1][C][C][C],CCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFABGHUZZDYHJO-UHFFFAOYSA-N,7892.0,"Watery liquid with a gasoline-like odor, Floats on water. Produces an irritating vapor. (USCG, 1999), This molecule appears as colorless liquid. Isomers (2-methyl, 3-methyl) are possible and present in technical mixtures or singly for research purposes. Used in organic synthesis and as a solvent., This molecule is an alkane., This molecule is a natural product found in Vitis rotundifolia and Solanum lycopersicum with data available., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL30909,,
+[Ni+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1],[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KZPXREABEBSAQM-UHFFFAOYSA-N,62390.0,"This molecule is a dark liquid in an 8-10% solution in toluene. Insoluble in water. (NTP, 1992)",,[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1,
+[C][C][C][C][C][C][C][C][N+1][Branch1][=Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,0.0,,,1.0,,,,,,,1.0,,CHYBTAZWINMGHA-UHFFFAOYSA-N,,,CHEMBL1233454,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C],Cc1cccc(C)c1NC(=O)C1CCCCN1C,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,INWLQCZOYSRPNW-UHFFFAOYSA-N,4062.0,"This molecule is a piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has a role as a local anaesthetic and a drug allergen.",CHEMBL1087,,
+[C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][NH1][C][=C][C][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][P],CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PWVXXGRKLHYWKM-LJQANCHMSA-N,77993.0,"This molecule is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).",CHEMBL1510,,
+[O][=C][Branch1][O][C][C@@H1][N][C][C][C][C@H1][Ring1][=Branch1][O][C][N][C][=N][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][=O],O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LVASCWIMLIKXLA-LSDHHAIUSA-N,,,CHEMBL1199539,,
+[C][/C][=Branch1][N][=C][\C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C@@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2],C/C(=C\c1csc(C)n1)C1C[C@@H]2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,0.0,,0.0,0.0,0.0,,,,0.0,,,1.0,QXRSDHAAWVKZLJ-DMYVKTNGSA-N,,,,CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][O][C][C][#C][I][C][=C][Ring1][N][Cl],Clc1cc(Cl)c(OCC#CI)cc1Cl,0.0,,0.0,,,0.0,0.0,,0.0,,,,CTETYYAZBPJBHE-UHFFFAOYSA-N,3561.0,This molecule is an aromatic ether.,CHEMBL1289,,
+[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring2][P][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NFLWUMRGJYTJIN-NXBWRCJVSA-N,,,CHEMBL376685,,136662.0
+[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][NH1][C][=C][Ring1][Branch1][Cl],O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,0.0,0.0,,,,1.0,0.0,,0.0,,,,QJBZDBLBQWFTPZ-UHFFFAOYSA-N,13916.0,"This molecule is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an alkaloid.",CHEMBL97972,,
+[C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][#Branch1][O],CCCCC[C@@H](O)C1C(=O)OC(C)[C@H](O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AGJUUQSLGVCRQA-OCTCBIRJSA-N,,,,CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O,
+[C][N][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],CNC(C)CCC=C(C)C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XVQUOJBERHHONY-UHFFFAOYSA-N,22297.0,This molecule is a secondary amino compound.,CHEMBL1697841,,
+[N][C][=Branch1][C][=S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],NC(=S)NS(=O)(=O)c1ccc(N)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UEMLYRZWLVXWRU-UHFFFAOYSA-N,3000579.0,"This molecule is a substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has a role as an antibacterial drug and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide antibiotic, a member of thioureas and a substituted aniline. It is functionally related to a sulfanilamide.",CHEMBL2107489,,
+[C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)/C=C/c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,CCRCUPLGCSFEDV-BQYQJAHWSA-N,637520.0,"This molecule is a methyl ester resulting from the formal condensation of methyl cinnamic acid with methanol. It is found naturally in the essential oils of Alpinia and Basil leaf oil, and widely used in the flavor and perfume industries. It has a role as a flavouring agent, a fragrance, an insect attractant, a volatile oil component and an anti-inflammatory agent. It is a methyl ester and an alkyl cinnamate.",CHEMBL55060,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P],CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,0.0,0.0,1.0,,,0.0,0.0,1.0,1.0,1.0,,0.0,CEQFOVLGLXCDCX-WUKNDPDISA-N,10303.0,"This molecule is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-).",CHEMBL375971,,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CON(C)C(=O)Nc1ccc(Br)cc1,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WLFDQEVORAMCIM-UHFFFAOYSA-N,18290.0,This molecule is a member of ureas.,CHEMBL1356637,,249785.0
+[C][O][C@H1][C@H1][Branch1][S][C@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C][C@][Branch2][Ring1][C][C][C][C@H1][Ring1][#C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Cl][C][O][Ring1][=C],CO[C@H]1[C@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2,0.0,,0.0,,0.0,,1.0,1.0,,1.0,0.0,1.0,MSHZHSPISPJWHW-UVZSRJMISA-N,,,CHEMBL5198709,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][N][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I],CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YMOXVLQZFAUUKI-UHFFFAOYSA-M,,,,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I,
+[C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][C][O][C][C][C@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][Ring2][Ring1][=Branch1],COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BLGXFZZNTVWLAY-SCYLSFHTSA-N,8969.0,"This molecule is an indole alkaloid derived from the bark of the Central African yohimbe tree (Pausinystalia yohimbe) that is widely used as therapy for erectile dysfunction. This molecule use has been associated with occasional severe adverse events, but has not been linked to serum enzyme elevations or clinically apparent acute liver injury.",CHEMBL15245,,
+[C][C][C@][C][C][C][N][C][C][C][=C][Branch2][Ring1][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RXPRRQLKFXBCSJ-GIVPXCGWSA-N,15376.0,"This molecule is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It is functionally related to an eburnamenine.",CHEMBL1165342,,
+[C][C][=Branch1][Ring2][=N][C][#N][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],CC(=NC#N)N(C)Cc1ccc(Cl)nc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WCXDHFDTOYPNIE-UHFFFAOYSA-N,213021.0,"These molecules is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It is functionally related to a 2-chloropyridine.",CHEMBL3185634,,
+[C][C][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][C][F][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][=Branch2][Cl],CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,0.0,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OLZQTUCTGLHFTQ-UHFFFAOYSA-N,54745.0,"This molecule is an esterified form of the herbicide fluroxypyr (it is a pro-herbicide, similar to a pro-drug). After predominantly foliar uptake, the ester is hydrolyzed to the parent acid, which is the herbicidally active form. Fluroxypyr is a pyridine-based herbicide used to control established broadleaf weeds and woody brush. It is registered for use on corn, wheat, barley, oats, sorghum, forage, hay, onions, fallow cropland, industrial sites, and rights-of-way, as well as home lawns and recreational sites such as golf courses, parks, and sports fields",CHEMBL1882270,,
+[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,0.0,,0.0,,1.0,1.0,0.0,1.0,,1.0,,1.0,OMZCMEYTWSXEPZ-UHFFFAOYSA-N,156414.0,"This molecule is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, an organofluorine compound, a member of morpholines and a member of monochlorobenzenes.",CHEMBL31965,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][=N][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1],CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1,1.0,0.0,0.0,0.0,,1.0,0.0,,0.0,,0.0,0.0,CRRKVZVYZQXICQ-RJJCNJEVSA-N,2723722.0,This molecule is a steroid ester.,CHEMBL1892286,,
+[C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][N][C][C][Ring1][#Branch2][C][Ring1][=Branch1],c1cnc2cc3c(cc2n1)C1CNCC3C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JQSHBVHOMNKWFT-UHFFFAOYSA-N,170361.0,"This molecule is a partial agonist of the nicotinic acetylcholine receptor and is used to help in smoking cessation. This molecule has been associated with a low rate of serum enzyme elevations during therapy and, since approval and its widescale use, with rare instances of clinically apparent mild liver injury.",,c1cnc2cc3c(cc2n1)C1CNCC3C1,
+[Cl][C][=C][C][=C][Branch1][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=N][Ring1][=N],Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,NLPRAJRHRHZCQQ-UTLUCORTSA-N,3073763.0,This molecule is a natural product found in Apis cerana with data available.,CHEMBL298517,,28805.0
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N],CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,YMRFZDHYDKZXPA-UHFFFAOYSA-N,62380.0,"This molecule is an anilide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes and an anilide.",CHEMBL1997223,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N],CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,JSOSWRYHPGIWGT-UHFFFAOYSA-N,21595404.0,"cid is 21595404,compound_name is Thenylfentanyl,cid_paras is 21595404,Molecular_Weight is 328.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 328.16093457,Monoisotopic_Mass is 328.16093457,Topological_Polar_Surface_Area is 51.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 376.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2365725,,382745.0
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C],CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YPOXDUYRRSUFFG-UHFFFAOYSA-N,62309.0,This molecule is an opioid analgesic that is an analog of fentanyl.,CHEMBL2365807,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,JEFVHLMGRUJLET-UHFFFAOYSA-N,10360675.0,"cid is 10360675,compound_name is N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-phenylpropanamide,cid_paras is 10360675,Molecular_Weight is 352.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 352.215078140,Monoisotopic_Mass is 352.215078140,Topological_Polar_Surface_Area is 43.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 422,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3302622,,
+[N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Nc1c(Cl)cc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NATVSFWWYVJTAZ-UHFFFAOYSA-N,12471.0,"Long needles or fine, light purple fibers. (NTP, 1992)",CHEMBL1894620,,
+[O][=C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C(O)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNJBWRMUSHSURL-UHFFFAOYSA-N,6421.0,This molecule is a colorless crystalline solid. It absorbs moisture from air and forms a syrup. It is soluble in water with release of heat. It is corrosive to metals and tissue.,CHEMBL14053,,
+[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl],FC(F)(Cl)C(F)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJDIZQLSFPQPEY-UHFFFAOYSA-N,6428.0,"This molecule is a colorless liquid with a sweet, ether-like odor. Sinks in water. (USCG, 1999)",CHEMBL478511,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C],CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLPFTAMPNXLGLX-UHFFFAOYSA-N,10850.0,"This molecule is an odorless viscous clear colorless to amber-brown liquid. (NTP, 1992)",CHEMBL1406148,,
+[Br][C][Branch1][C][Br][Br],BrC(Br)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DIKBFYAXUHHXCS-UHFFFAOYSA-N,5558.0,"This molecule appears as a colorless liquid with a chloroform-like odor. Denser than water (density: 2.9 g / cm3 ) and slightly soluble in water. Hence sinks in water. Nonflammable. Toxic by ingestion, inhalation and skin absorption. A lachrymator. Used as a solvent and to make pharmaceuticals. Often stabilized with 1 to 3% ethanol.",CHEMBL345248,,
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.0,,1.0,,1.0,,,,1.0,,0.0,1.0,FNYLWPVRPXGIIP-UHFFFAOYSA-N,5546.0,"This molecule appears as odorless yellow powder or crystalline solid. Melting point 316 °C. Almost tasteless at first and with a slightly bitter aftertaste. Acidified solutions give a blue fluorescence. Used as a diuretic drug., This molecule is a potassium-sparing diuretic widely used in the therapy of edema. This molecule has been linked to rare cases of clinically apparent drug induced liver disease., This molecule is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker., This molecule is a potassium-sparing diuretic that is used in the management of hypertension. It works by promoting the excretion of sodium ions and water while decreasing the potassium excretion in the distal part of the nephron in the kidneys by working on the lumenal side. Since it acts on the distal nephron where only a small fraction of sodium ion reabsorption occurs, triamterene is reported to have limited diuretic efficacy. Due to its effects on increased serum potassium levels, triamterene is associated with a risk of producing hyperkalemia. Triamterene is a weak antagonist of folic acid, and a photosensitizing drug.   Triamterene was approved by the Food and Drug Administration in the U.S. in 1964. Currently, triamterene is used in the treatment of edema associated with various conditions as monotherapy and is approved for use with other diuretics to enhance diuretic and potassium-sparing effects. It is also found in a combination product with hydrochlorothiazide that is used for the management of hypertension or treatment of edema in patients who develop hypokalemia on hydrochlorothiazide alone., This molecule is a Potassium-sparing Diuretic. The physiologic effect of triamterene is by means of Decreased Renal K+ Excretion, and Increased Diuresis., This molecule is a pteridine derivative with potassium-sparing diuretic property. This molecule blocks the sodium-potassium exchange pump (Na-K-ATPase) in the luminal membrane of principal cells in the late distal tubule, cortical collecting tubule and collecting duct in the kidney. This reversible inhibition of the electrogenic sodium transport decreases the lumen-negative transepithelial potential difference and thus reduces the driving force for K+ movement into the tubular lumen resulting in the inhibition of sodium reabsorption in exchange for K+ and H+.",CHEMBL585,,
+[N][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][#C],Nc1ccc(Oc2ccc(N)c(N)c2)cc1,1.0,0.0,1.0,,,0.0,0.0,1.0,1.0,,1.0,0.0,MPKIJEUTPZPJFP-UHFFFAOYSA-N,,,CHEMBL3183092,,
+[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C],CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,YNDXUCZADRHECN-JNQJZLCISA-N,6436.0,"This molecule is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It is functionally related to a triamcinolone. It derives from a hydride of a pregnane.",CHEMBL1504,,157730.0
+[O][=S][O][C][C@@H1][C@H1][Branch1][Branch1][C][O][Ring1][#Branch1][C@][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C@@][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,RDYMFSUJUZBWLH-AZVNHNRSSA-N,12309460.0,This molecule appears as brown crystals. Melting point 208-210 °C. Used as an insecticide.,CHEMBL3561972,,
+[N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,QXYMVUZOGFVPGH-UHFFFAOYSA-N,4921319.0,This molecule appears as dark red needles or prisms. Red crystals. Water insoluble. Explosive in the dry state but desensitized by wetting. Easily ignited and once ignited burn readily.,CHEMBL3183248,,
+[C][C][=C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C],Cc1cc2nc(N)sc2cc1C,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,IODWHFFPQHUDAG-UHFFFAOYSA-N,34757.0,"This molecule is an off-white crystalline solid. (NTP, 1992)",CHEMBL1499536,,286439.0
+[N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],Nc1cc(Cl)ccc1O,0.0,0.0,1.0,0.0,0.0,0.0,,1.0,0.0,0.0,,1.0,SWFNPENEBHAHEB-UHFFFAOYSA-N,7265.0,This molecule is a light brown colored crystalline solid. It may be toxic by ingestion. It is insoluble in water. It is used to make other chemicals.,CHEMBL251389,,
+[N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][O],Nc1cc(Cl)c([N+](=O)[O-])cc1O,0.0,0.0,,,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,ZARYBZGMUVAJMK-UHFFFAOYSA-N,3894848.0,"This molecule is an orange powder that turns dark at 392 °F. (NTP, 1992)",CHEMBL1588831,,
+[N][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],Nc1nc2c(Cl)cccc2s1,,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,OEQQFQXMCPMEIH-UHFFFAOYSA-N,29872.0,"This molecule is a cream colored crystalline solid. (NTP, 1992)",CHEMBL1413383,,264551.0
+[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C],Cc1cc(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEQOALNAAJBPNY-UHFFFAOYSA-N,2206.0,"This molecule is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.",CHEMBL277474,,
+[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CCOc1ccc(NC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CPJSUEIXXCENMM-UHFFFAOYSA-N,4754.0,This molecule is an odorless fine white crystalline solid with a lightly bitter taste. Used as an analgesic medicine.,CHEMBL16073,,
+[N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][O],Nc1cc(Cl)cc(S(=O)(=O)O)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YCTAOQGPWNTYJE-UHFFFAOYSA-N,6927.0,"This molecule is an off-white solid. (NTP, 1992)",CHEMBL3184757,,
+[C][C][/C][=C][/C][C][O],CC/C=C/CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UFLHIIWVXFIJGU-ONEGZZNKSA-N,5284503.0,"This molecule is a primary alcohol that is hex-3-ene substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is an alkenyl alcohol, a homoallylic alcohol, a primary alcohol and a volatile organic compound.",CHEMBL3184538,,
+[O][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=Cc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSFBEAASFUWWHU-UHFFFAOYSA-N,13404.0,"This molecule appears as white crystalline solid or off-white chunky solid with black specks and a pungent odor. Average shelf life 1 year in a closed container. (NTP, 1992)",CHEMBL1531235,,294580.0
+[C][=C][C][=C][Branch1][O][S][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],c1ccc(SSc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,GUUVPOWQJOLRAS-UHFFFAOYSA-N,13436.0,This molecule is a member of benzenes.,CHEMBL462861,,172054.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CCOC(=O)c1cccc(N)c1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMCBYSBVJIMENC-UHFFFAOYSA-N,11400.0,This molecule is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It is functionally related to a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+).,CHEMBL1702228,,
+[C][C][/C][=C][\C][C][O],CC/C=C\CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UFLHIIWVXFIJGU-ARJAWSKDSA-N,5281167.0,"This molecule is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance.",CHEMBL2251452,,
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1],O=C(O)CNC(=O)c1ccc(CO)o1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HBULKUDERNWOBN-UHFFFAOYSA-N,6537488.0,"cid is 6537488,compound_name is 5-(Hydroxymethyl-2-furoyl)glycine,cid_paras is 6537488,Molecular_Weight is 199.16,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 199.04807239,Monoisotopic_Mass is 199.04807239,Topological_Polar_Surface_Area is 99.8,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 230,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1510406,,289147.0
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][=C][Ring1][#C],COc1ccc(OC)c(NC(=O)CC(C)=O)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PJFIAKRRJLGWMD-UHFFFAOYSA-N,,,CHEMBL3182874,,
+[C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C],COP(=O)(NC(C)=O)SC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YASYVMFAVPKPKE-UHFFFAOYSA-N,1982.0,This molecule appears as a white solid. Used as a contact and systemic insecticide.,CHEMBL2133249,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],C1=Cc2cccc3cccc1c23,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXGDTGSAIMULJN-UHFFFAOYSA-N,9161.0,"This molecule is a colorless crystalline solid. Insoluble in water. Used in dye synthesis, insecticides, fungicides, and in the manufacture of plastics.",CHEMBL2132328,,
+[O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],ON(Cc1ccccc1)Cc1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GXELTROTKVKZBQ-UHFFFAOYSA-N,,,CHEMBL449306,,
+[N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],N#Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJNGXPDXRVXSEH-UHFFFAOYSA-N,12163.0,This molecule is a member of benzenes and a nitrile.,CHEMBL3188114,,
+[C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O],CC(C)CCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHPUGCYGQWGLJL-UHFFFAOYSA-N,12344.0,This molecule is a medium-chain fatty acid.,CHEMBL3182412,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],COC(=O)c1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JAVRNIFMYIJXIE-UHFFFAOYSA-N,,,CHEMBL3188361,,
+[N][C][C][N][C][C][N][C][Ring1][Branch1][=O],NCCN1CCNC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PODSUMUEKRUDEI-UHFFFAOYSA-N,,,CHEMBL3187158,,
+[C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][/C][Ring1][=Branch2][=C][Branch1][P][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C],CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,INBQSOALTMPZQK-LGMDPLHJSA-M,,,,CC1=C(Br)C(=O)C(Br)=CC1=C(c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,
+[C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1],CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.0,0.0,,1.0,,,0.0,,,,1.0,,NQPDXQQQCQDHHW-UHFFFAOYSA-N,50248.0,This molecule is an aromatic ether.,CHEMBL1086440,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][N],O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,XXAXVMUWHZHZMJ-UHFFFAOYSA-L,,,,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=O],COC(C)(C)CCCC(C)CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IDWULKZGRNHZNR-UHFFFAOYSA-N,,,CHEMBL3189093,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],NC(=O)c1ccc(N)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,QIKYZXDTTPVVAC-UHFFFAOYSA-N,76079.0,This molecule is a member of benzamides.,CHEMBL332444,,
+[Cl][P][Branch1][C][Cl][Branch1][C][Cl][Branch1][C][Cl][Cl],ClP(Cl)(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,UHZYTMXLRWXGPK-UHFFFAOYSA-N,24819.0,This molecule is a greenish-yellow crystalline solid with an irritating odor. It is decomposed by water to form hydrochloric and phosphoric acid and heat. This heat may be sufficient to ignite surrounding combustible material. It is corrosive to metals and tissue. Long term exposure to low concentrations or short term exposure to high concentrations can result in adverse health effects from inhalation.,CHEMBL1465793,,277885.0
+[C][C][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][C][Cl],CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,0.0,,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJGHBJCMOWRRSZ-UHFFFAOYSA-N,6537498.0,"cid is 6537498,compound_name is 2,3,4,5,6,8-Hexachlorodecane,cid_paras is 6537498,Molecular_Weight is 348.9,XLogP3 is 5.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 7,Exact_Mass is 347.935367,Monoisotopic_Mass is 345.938317,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 188,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1343147,,246478.0
+[C][=C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][=C],C=C[Si](C)(C)O[Si](C)(C)C=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BITPLIXHRASDQB-UHFFFAOYSA-N,,,CHEMBL1878672,,
+[N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch2],NNC(=O)c1cccc(C(=O)NN)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UTTHLMXOSUFZCQ-UHFFFAOYSA-N,,,CHEMBL3183395,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=[N+]([O-])C=Cc1ccccc1,0.0,1.0,0.0,,0.0,0.0,,,,1.0,,1.0,PIAOLBVUVDXHHL-UHFFFAOYSA-N,5284459.0,"This molecule appears as yellow prisms (from ethanol) or yellow crystalline solid. (NTP, 1992)",CHEMBL3187573,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][=Branch1][Ring1][=C][\Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,1.0,,,,1.0,,0.0,,0.0,UBCKGWBNUIFUST-YHYXMXQVSA-N,5284462.0,"This molecule is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It is functionally related to a 1-phenylethenol.",CHEMBL1452359,,
+[C][C][O][P][=Branch1][C][=O][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOP(=O)(Sc1ccccc1)Sc1ccccc1,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,,0.0,AWZOLILCOUMRDG-UHFFFAOYSA-N,28292.0,"This molecule is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. This molecule is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has a role as a neurotoxin, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a phospholipid biosynthesis inhibitor and an antifungal agrochemical.",CHEMBL1671900,,319662.0
+[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][P],CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLVMESMUVMCQIY-UHFFFAOYSA-N,4078.0,"This molecule is a phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound.",CHEMBL1088,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,0.0,0.0,0.0,1.0,0.0,0.0,,,0.0,,,0.0,HOKDBMAJZXIPGC-UHFFFAOYSA-N,4066.0,This molecule is a member of phenothiazines.,CHEMBL73451,,
+[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O],CCCC(C)(COC(N)=O)COC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NPPQSCRMBWNHMW-UHFFFAOYSA-N,4064.0,"This molecule appears as odorless white crystalline powder. Bitter taste. Solutions in water are neutral or slightly acidic. (NTP, 1992)",CHEMBL979,,
+[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring1][P][Branch1][C][C][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PIDANAQULIKBQS-RNUIGHNZSA-N,5284587.0,This molecule is a 21-hydroxy steroid.,CHEMBL1201148,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][#C],Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMWZZHHPURKASS-UHFFFAOYSA-N,15459.0,This molecule is a centrally acting skeletal muscle relaxant that has been in use for more than 40 years. This molecule has not been associated with serum aminotransferase elevations during therapy or with clinically apparent hepatic injury.,CHEMBL1079604,,
+[N][#C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CSCc1ccccc1,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,ABNDFSOIUFLJAH-UHFFFAOYSA-N,18170.0,This molecule is a member of thiocyanates.,CHEMBL2251721,,
+[O][=C][Branch2][Ring1][#C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YONLFQNRGZXBBF-ZIAGYGMSSA-N,6992134.0,"cid is 6992134,compound_name is (2R)-2,3-dibenzoyloxybutanedioic acid,cid_paras is 6992134,Molecular_Weight is 358.3,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 358.06886740,Monoisotopic_Mass is 358.06886740,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 483,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1464055,,
+[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[Ba+2],O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PECPTSUHUFWKDG-IYEMJOQQSA-L,,,CHEMBL3182297,,
+[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1].[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RAWPOMUKIKUWBB-JZLIZMCESA-L,,,,O=C([O-])C(O)C(O)C(O)C(=O)CO.O=C([O-])C(O)C(O)C(O)C(=O)CO,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LEDKKDPOPIKMSZ-UHFFFAOYSA-N,,,CHEMBL3188925,,
+[C][N][C].[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CNC.O=C(O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUQJDHJVPLLKFL-UHFFFAOYSA-N,16180.0,"This molecule is a brown liquid. A solution of the dimethylammonium salt of the weak organic acid 2,4-dichlorophenoxyacetic acid. Used as an herbicide.",CHEMBL1560250,,301879.0
+[N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S],Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,UHDGCWIWMRVCDJ-CCXZUQQUSA-N,6253.0,This molecule appears as colorless crystals. Used as an antiviral agent.,CHEMBL803,,
+[C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][#Branch2],Cc1ccc(C(C)(C)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLPDVYGDNRIQFV-UHFFFAOYSA-N,14529.0,"This molecule is a clear colorless to pale yellow liquid with an herbaceous celery-like odor. (NTP, 1992)",CHEMBL3186822,,
+[C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C],CCCC(=O)OC(=O)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YHASWHZGWUONAO-UHFFFAOYSA-N,7798.0,This molecule is a water-white liquid with an odor of rancid butter. Corrosive to metals and tissue. Low toxicity.,CHEMBL1566369,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O],CC(C)=CCC/C(C)=C\CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GLZPCOQZEFWAFX-YFHOEESVSA-N,643820.0,"This molecule is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.",CHEMBL452683,,168116.0
+[C][O][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N],COc1cc(-c2ccc(N)c(OC)c2)ccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,JRBJSXQPQWSCCF-UHFFFAOYSA-N,8411.0,This molecule appears as colorless crystals or a light brown powder. Turns violet on standing. Carcinogen.,CHEMBL398363,,157226.0
+[C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCC(O)CCCCCCCCCCC(=O)O,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,ULQISTXYYBZJSJ-UHFFFAOYSA-N,7789.0,This molecule is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.,CHEMBL292352,,
+[C][C][C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)/C=C\C(=O)OCCCC,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,JBSLOWBPDRZSMB-FPLPWBNLSA-N,7774.0,This molecule is a natural product found in Festuca rubra with data available.,CHEMBL1466826,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O],CC(C)=CCC/C(C)=C/CO,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,GLZPCOQZEFWAFX-JXMROGBWSA-N,637566.0,"This molecule is a colorless to pale yellow oily liquid with a sweet rose odor. (NTP, 1992)",CHEMBL25719,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O],CC(C)=CCCC(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QMVPMAAFGQKVCJ-UHFFFAOYSA-N,8842.0,This molecule is a monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has a role as a plant metabolite.,CHEMBL395827,,
+[C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C],CCCCCCCC[N+](C)(C)CCCCCCCC,0.0,0.0,0.0,,,0.0,,,,,1.0,0.0,MELGLHXCBHKVJG-UHFFFAOYSA-N,,,CHEMBL2366023,,
+[C][C][C][C][O][N][=O],CCCCON=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JQJPBYFTQAANLE-UHFFFAOYSA-N,10996.0,"This molecule appears as a yellow oily liquid with a pleasant odor. A mixture of isomers (n-butyl, sec-butyl and tert-butyl). Slightly soluble in water. Slightly less dense than water. Vapors are much heavier than air. Toxic by ingestion, mildly toxic by inhalation. Used to make fuel for jet airplanes.",CHEMBL3181968,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1].[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBLUPZBTGKMBNV-JPAPSONVSA-N,,,,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,
+[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Branch1][S][C@@H1][C][N][C@H1][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AVAACINZEOAHHE-VFZPANTDSA-N,73303.0,"This molecule is a broad spectrum carbapenem antibiotic used primarily for the treatment of aerobic gram-negative bacterial infections. This molecule, like other carbapenems, is associated with transient and asymptomatic elevations in serum enzymes. The carbapenems have also been linked to rare instances of clinically apparent, acute cholestatic liver injury.",CHEMBL491571,,
+[C][=C][N][=C][C][=N][Ring1][=Branch1],c1cnccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KYQCOXFCLRTKLS-UHFFFAOYSA-N,9261.0,"This molecule is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine., This molecule is a natural product found in Coffea arabica, Daphnia magna, and Nicotiana tabacum with data available.",CHEMBL15797,,
+[C][C][S][Ring1][Ring1],C1CS1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VOVUARRWDCVURC-UHFFFAOYSA-N,9865.0,This molecule is a saturated organic heteromonocyclic parent and an organosulfur heterocyclic compound.,CHEMBL3184935,,
+[O][=C][NH1][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=c1[nH]cnc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,QMNUDYFKZYBWQX-UHFFFAOYSA-N,135408753.0,This molecule is a member of quinazolines.,CHEMBL266540,,563.0
+[O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1],O=C(C(=O)c1ccco1)c1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,SXPUVBFQXJHYNS-UHFFFAOYSA-N,,,CHEMBL371181,,114824.0
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N],CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,SMTZFNFIKUPEJC-UHFFFAOYSA-N,5105.0,This molecule is a member of piperidines.,CHEMBL46102,,
+[C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CNC[C@H](O)c1ccc(O)c(O)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UCTWMZQNUQWSLP-VIFPVBQESA-N,5816.0,"This molecule appears as white to nearly-white microcrystalline powder or granules. Odorless. Melting point 211-212 °C. Aqueous solutions are slightly alkaline. Slightly bitter, numbing taste.",CHEMBL679,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][#Branch1][O],O=c1cccccc1O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.0,MDYOLVRUBBJPFM-UHFFFAOYSA-N,10789.0,"This molecule is a cyclic ketone that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2. It is a toxin produced by the agricultural pathogen Burkholderia plantarii. It has a role as a bacterial metabolite, a toxin and a fungicide. It is a cyclic ketone, an enol and an alpha-hydroxy ketone. It derives from a hydride of a cyclohepta-1,3,5-triene.",CHEMBL121188,,72199.0
+[N][=C][Branch1][C][N][N][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][C][S][S][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][S][=O],N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZKPOZZJODAYPZ-LROMGURASA-N,448812.0,"This molecule is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has a role as a platelet aggregation inhibitor and an anticoagulant. It is an organic disulfide, a macrocycle and a homodetic cyclic peptide.",CHEMBL1174,,68773.0
+[C][C][C][N][Branch2][Ring1][Ring1][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1],CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,0.0,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TVLSRXXIMLFWEO-UHFFFAOYSA-N,73665.0,"This molecule is a member of the class of ureas that is 1H-imidazole-1-carboxamide substituted by a propyl and a 2-(2,4,6-trichlorophenoxy)ethyl group at the amino nitrogen atom. A fungicide active against a wide range of diseases affecting field crops, fruit, turf and vegetables. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a trichlorobenzene, a member of ureas, a member of imidazoles, an amide fungicide, a conazole fungicide and an imidazole fungicide.",CHEMBL522782,,
+[C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],CSc1nc(NC(C)C)nc(NC(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AAEVYOVXGOFMJO-UHFFFAOYSA-N,4929.0,This molecule appears as colorless crystals. Used as an herbicide.,CHEMBL1880257,,
+[C][C][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)N(C(=O)CCl)c1ccccc1,0.0,0.0,,,,0.0,,,0.0,,0.0,1.0,MFOUDYKPLGXPGO-UHFFFAOYSA-N,4931.0,This molecule is a light tan solid. Corrosive to iron and steel. Used as an herbicide.,CHEMBL1394829,,
+[N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][O],N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,0.0,,1.0,SGDBTWWWUNNDEQ-LBPRGKRZSA-N,460612.0,This molecule appears as white to buff-colored powder. Odorless or with a faint odor. An antineoplastic medicine.,CHEMBL852,,
+[C][C@@][C][=C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][Ring2][Ring1][Ring1],C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,1.0,0.0,HFVMLYAGWXSTQI-QYXZOKGRSA-N,6852393.0,"This molecule is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene.",CHEMBL1309552,,237738.0
+[C][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][#C],C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UMJHTFHIQDEGKB-UHFFFAOYSA-N,71916.0,This molecule is a member of salicylamides.,CHEMBL2105999,,
+[N][C][=N][C][=Branch1][C][=O][C][N][=C][N][Branch1][#Branch2][C][C][C][Branch1][Ring1][C][O][C][O][C][=Ring1][N][NH1][Ring1][P],Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNTOCHDNEULJHD-UHFFFAOYSA-N,135398748.0,"This molecule is a synthetic acyclic guanine derivative with antiviral activity used for the treatment of various herpes simplex virus (HSV) infections. Displaying low toxicity and good selectivity, penciclovir is a nucleoside analogue., This molecule is a Herpesvirus Nucleoside Analog DNA Polymerase Inhibitor. The mechanism of action of penciclovir is as a DNA Polymerase Inhibitor., This molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It is functionally related to a guanine., This molecule is a synthetic acyclic guanine derivative with antiviral activity, mainly used to treat infections from herpes simplex virus (HSV) types 1 and 2. In HSV infected cells, penciclovir is phosphorylated by viral thymidine kinase and subsequently converted by cellular kinases into the active metabolite, penciclovir triphosphate, which competitively inhibits viral HSV polymerase by blocking deoxyguanosine triphosphate substrate binding. As a result, herpes viral DNA synthesis and replication are selectively inhibited.",CHEMBL1540,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C].[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O],CCN(CC)CCNC(=O)C1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C.O=C(O)CC(O)C(=O)O,,,,,,,,,,0.0,,,GFZBJFWXHCSNPX-HBPAQXCTSA-N,,,CHEMBL2355712,,
+[C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O].[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][O],CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,ZBVJFYPGLGEMIN-IKNXIQPFSA-N,,,,CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,
+[C][N][C][Branch2][Ring1][N][N][C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][O][=O],Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OEBPANQZQGQPHF-UHFFFAOYSA-N,4486.0,This molecule is an amine.,CHEMBL360861,,
+[C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][#C][O][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Ring2][Ring2][C][=O],CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0.0,1.0,0.0,,,,0.0,,1.0,,1.0,1.0,ZOCKGBMQLCSHFP-KQRAQHLDSA-N,454216.0,This molecule is an anthracycline and a trifluoroacetamide.,CHEMBL1096885,,
+[O][=C][Branch2][Ring1][=Branch2][C][S][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CGNMLOKEMNBUAI-UHFFFAOYSA-N,3033226.0,This molecule is a diarylmethane.,CHEMBL93077,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][Cl],CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GYNNRVJJLAVVTQ-UHFFFAOYSA-N,68876.0,This molecule is a member of coumarins.,CHEMBL255066,,
+[C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=N][C][Branch1][S][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][N][C][Ring1][=C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch2][C][C][Ring2][Ring2][=C][=O],CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,ATEBXHFBFRCZMA-OZFKZPMASA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,0.0,1.0,0.0,,,,,,0.0,1.0,1.0,,QAGYKUNXZHXKMR-HKWSIXNMSA-N,64143.0,"This molecule is an antiretroviral protease inhibitor used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and is a rare cause of clinically apparent, acute liver injury. In HBV or HCV coinfected patients, hepatic injury during antiretroviral therapy that includes nelfinavir may be a result of exacerbation of the underlying chronic hepatitis B or C, rather than a direct effect of the medication.",CHEMBL584,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],CCOC(=O)c1ccccc1OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FNODWEPAWIJGPM-UHFFFAOYSA-N,,,CHEMBL3183817,,
+[C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCZSIDMEHXZRLG-UHFFFAOYSA-N,8159.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL2228455,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C],CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,,,,,,,,0.0,,0.0,,,YWDWYOALXURQPZ-UHFFFAOYSA-N,,,CHEMBL2110807,,
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,INDFXCHYORWHLQ-UHFFFAOYSA-N,,,CHEMBL608983,,
+[Br][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],Brc1ccc(-c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PKJBWOWQJHHAHG-UHFFFAOYSA-N,7101.0,"This molecule appears as colorless crystals. Insoluble in water. (NTP, 1992)",CHEMBL1399688,,
+[O][C][C][Branch1][Ring1][C][Br][Branch1][Ring1][C][Br][C][Br],OCC(CBr)(CBr)CBr,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,0.0,QEJPOEGPNIVDMK-UHFFFAOYSA-N,15206.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL1497987,,
+[O][=C][Branch1][C][O][C][Branch1][C][Cl][Br],O=C(O)C(Cl)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,GEHJBWKLJVFKPS-UHFFFAOYSA-N,542762.0,"This molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5℃), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is a monocarboxylic acid, an organochlorine compound and a 2-bromocarboxylic acid.",CHEMBL504842,,
+[O][=C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Br],O=C(O)C(Cl)(Cl)Br,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSWVFEQKZFUULO-UHFFFAOYSA-N,,,CHEMBL453528,,
+[N][C][=C][Branch1][C][Br][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,KWMDHCLJYMVBNS-UHFFFAOYSA-N,15752.0,"This molecule is a bright yellow powder. (NTP, 1992)",CHEMBL167513,,
+[N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],NC(CCC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHUUTDBJXJRKMK-UHFFFAOYSA-N,611.0,This molecule is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 2-carboxyethyl group. It is a conjugate acid of a glutamate(1-).,,NC(CCC(=O)O)C(=O)O,
+[C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1],CC[n+]1ccccc1,1.0,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OIDIRWZVUWCCCO-UHFFFAOYSA-N,,,CHEMBL1237202,,
+[C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][O][Ring2][Ring1][=Branch1],Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1,,,,,,,,,,0.0,,,MIMJSJSRRDZIPW-UHFFFAOYSA-N,159271.0,"This molecule is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.",CHEMBL34913,,18098.0
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CC(C)C(=O)Nc1cccc(C(F)(F)F)c1,,,,,,,,0.0,,0.0,,,GETMKVRSDFVVHL-UHFFFAOYSA-N,,,CHEMBL3561475,,
+[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Cl][O][C][O][Ring2][Ring1][#Branch2],Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,,,,,,,,,,0.0,,,PHWXUGHIIBDVKD-UHFFFAOYSA-N,216235.0,This molecule is a member of benzodioxoles.,CHEMBL282724,,
+[C][C][C][C][C][Branch1][C][O][/C][=C][Branch1][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O],CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O,,,,,,,,0.0,,0.0,,,ZYPGADGCNXOUJP-YLVBRBDGSA-N,5282176.0,This molecule is a N-acylpyrrolidine.,CHEMBL3560323,,
+[C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCC[n+]1ccccc1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLWDQAHXRCBPEE-UHFFFAOYSA-N,,,CHEMBL3189096,,
+[C][C][O][C][C][N][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,,,,,,,,0.0,,0.0,,,ACCMWZWAEFYUGZ-UHFFFAOYSA-N,185460.0,This molecule is a member of benzimidazoles.,CHEMBL1742423,,
+[C][C][C][=Branch1][C][=O][O][C@@H1][C][=C][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1],CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1,,,,,,,,0.0,,0.0,,,JFAXVZXNIGIDDA-OMBIEOGOSA-N,,,CHEMBL3559795,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][C][Ring1][#Branch2],COc1cc2c(cc1OC)C(=O)CC2,,,,,,,,0.0,,0.0,,,IHMQOBPGHZFGLC-UHFFFAOYSA-N,,,CHEMBL611356,,
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1],O=c1[nH]c2ccccc2n1C1CCNCC1,,,,,,,,0.0,,0.0,,,BYNBAMHAURJNTR-UHFFFAOYSA-N,,,CHEMBL3331429,,
+[O][C][C][C][C][C][C][Cl],OCCCCCCCl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNTPTNNCGDAGEJ-UHFFFAOYSA-N,,,CHEMBL2260959,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,CJPQIRJHIZUAQP-UHFFFAOYSA-N,51369.0,"This molecule is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.",CHEMBL2286691,,
+[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][N][C][C][Ring1][=Branch1],O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,,,,,,,,,,0.0,,,DOAYWDKFDPSTSV-UHFFFAOYSA-N,,,CHEMBL3189082,,
+[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N],c1ccc(-c2ccccn2)nc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ROFVEXUMMXZLPA-UHFFFAOYSA-N,1474.0,These molecules is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ferroptosis inhibitor and a chelator.,CHEMBL39879,,18266.0
+[Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][C][C][O][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][C],Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AKNQMEBLVAMSNZ-UHFFFAOYSA-N,43233.0,"This molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. A fungicide used mainly in ornamental crops to control canker and other diseases. This molecule is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.",CHEMBL261627,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O],CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QAQJMLQRFWZOBN-LAUBAEHRSA-N,54680660.0,This molecule is a fatty acid ester.,CHEMBL220190,,135577.0
+[O][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],O=C[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PYMYPHUHKUWMLA-WDCZJNDASA-N,66308.0,This molecule is an aldehydo-arabinose and a D-arabinose. It is an enantiomer of an aldehydo-L-arabinose.,CHEMBL500808,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][#C][C][Cl],O=C(Nc1cccc(Cl)c1)OCC#CCCl,0.0,,1.0,,,0.0,,1.0,,1.0,1.0,1.0,MCOQHIWZJUDQIC-UHFFFAOYSA-N,7551.0,This molecule is a crystalline solid. Water solubility is 11 ppm at 20 °C. Used as a selective herbicide.,CHEMBL1570161,,304503.0
+[C][S][C][=N][C][Branch1][Ring2][N][=N+1][=N-1][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=N],CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,AFIIBUOYKYSPKB-UHFFFAOYSA-N,3032472.0,"This molecule is a member of 1,3,5-triazines.",CHEMBL3185330,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1],CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,ZNRGQMMCGHDTEI-FUNVUKJBSA-N,656665.0,"This molecule is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It is functionally related to an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).",CHEMBL1289230,,
+[N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWCJHSGMANYXCW-UHFFFAOYSA-N,5335.0,"This molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.",CHEMBL1109,,
+[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SEEPANYCNGTZFQ-UHFFFAOYSA-N,5215.0,"This molecule is a sulfonamide antibacterial agent used in the therapy of mild-to-moderate infections due to sensitive organisms. This molecule, like other sulfonamides, is a well known cause of clinically apparent, idiosyncratic liver injury., This molecule is a sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antimicrobial agent, an antiinfective agent, a coccidiostat, an antiprotozoal drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It is functionally related to a sulfanilamide. It is a conjugate acid of a sulfadiazinate., One of the short-acting sulfonamides used in combination with pyrimethamine to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections., This molecule is a Sulfonamide Antibacterial., This molecule is a synthetic pyrimidinyl sulfonamide derivative, short-acting bacteriostatic This molecule inhibits bacterial folic acid synthesis by competing with para amino benzoic acid. It is used in combination with pyrimethamine to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections. (NCI04), This molecule is an antibacterial prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the prevention and treatment of certain types of bacterial infections, including the treatment of chancroid, Toxoplasma gondii encephalitis, urinary tract infections, and other infections., This molecule is a natural product found in Apis cerana with data available.",CHEMBL439,,
+[C][C][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][N][Ring2][Ring1][=N],CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QKDHBVNJCZBTMR-UHFFFAOYSA-N,60021.0,"This molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic.",CHEMBL277100,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)sc1ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IYYZUPMFVPLQIF-UHFFFAOYSA-N,3023.0,"This molecule is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent.",CHEMBL219828,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Oc1ccccc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HFHFGHLXUCOHLN-UHFFFAOYSA-N,9707.0,This molecule appears as liquid or crystalline solid melting at 14-16 °C. Corrosive. Density 1.246 g / cm3.,CHEMBL224144,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccccc1-c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLECYOQFQXJYBC-UHFFFAOYSA-N,67579.0,This molecule appears as colorless crystals.,CHEMBL122521,,
+[O][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],Oc1cccc(Nc2ccccc2)c1,0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,NDACNGSDAFKTGE-UHFFFAOYSA-N,7546.0,"This molecule is a beige powder. (NTP, 1992)",CHEMBL1523215,,
+[C][=C][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O],C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,0.0,0.0,0.0,,,0.0,,,0.0,,,,ZCVAOQKBXKSDMS-PVAVHDDUSA-N,62829.0,This molecule is a clear to amber viscous liquid. A synthetic insecticide structurally similar to pyrethrin.,CHEMBL1887350,,
+[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C],CC(C)=CC(=O)C=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTZWHHIREPJPTG-UHFFFAOYSA-N,10438.0,This molecule appears as a yellowish liquid with a solvent-like odor. Combustible but difficult to ignite. Used as a solvent for lacquers and coatings.,CHEMBL2766015,,
+[C][C][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC(C)(CCC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTUDGPVTCYNYLK-UHFFFAOYSA-N,12681.0,"This molecule is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.",CHEMBL3184301,,
+[C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],CC(=O)CCC=C(C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNZUNIKWNYHEJJ-UHFFFAOYSA-N,19633.0,"This molecule is a natural product found in Cecropia pachystachya, Centaurea armena, and other organisms with data available.",CHEMBL3184326,,
+[C][C][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC(C)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOHPTLYPQCTZSE-UHFFFAOYSA-N,11701.0,"This molecule is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It is functionally related to a succinic acid. It is a conjugate acid of a 2,2-dimethylsuccinate(2-).",CHEMBL3186607,,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][=O],CC(=O)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QSJXEFYPDANLFS-UHFFFAOYSA-N,650.0,"This molecule appears as a clear colorless liquid with a strong chlorine-like odor. Flash point 80 °F. Less dense than water. Vapors heavier than air., This molecule is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Psidium guajava, Coffea arabica, and other organisms with data available., This molecule is a natural by-product of secondary or malolactic fermentation. It is a vicinal diketone (two C=O groups, side-by-side) with the molecular formula C4H6O2. Carrier of aroma of butter, vinegar, coffee, and other foods. Beer sometimes undergoes a diacetyl rest, which entails waiting two or three days after fermentation is complete, to allow the yeast to absorb the diacetyl it produced earlier in the fermentation cycle. The makers of some wines, such as chardonnay, deliberately promote the production of diacetyl because of the feel and flavors it imparts.",CHEMBL365809,,
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C@@H1][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C@@H1][Branch1][#Branch1][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch2][Branch1][C][C][C],CC(=O)C1=C(C)[C@@H]2C[C@]3(C1)[C@@H](CC[C@H]3C)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBUIAJZFOGJGLJ-SWRJLBSHSA-N,155284886.0,"cid is 155284886,compound_name is 1-[(1S,2S,5S,7S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl]ethanone,cid_paras is 155284886,Molecular_Weight is 246.4,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 246.198365449,Monoisotopic_Mass is 246.198365449,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 443,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184309,,
+[C][=C][O][C][C][Branch1][C][C][C],C=COCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OZCMOJQQLBXBKI-UHFFFAOYSA-N,7992.0,"This molecule appears as a clear colorless liquid. May polymerize if contaminated or subjected to heat. If polymerization take place inside a container, the container may violently rupture. Vapors are heavier than air.",CHEMBL3183612,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HWSSEYVMGDIFMH-UHFFFAOYSA-N,,,CHEMBL3187544,,
+[C][C][Branch1][C][C][=C][C][=O],CC(C)=CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SEPQTYODOKLVSB-UHFFFAOYSA-N,61020.0,This molecule is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It is functionally related to a 3-methylbut-2-enoic acid.,CHEMBL453815,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][#N],CC(C)(C#N)C(C)(C)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZVQXQPNJHRNGID-UHFFFAOYSA-N,18745.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL3182970,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CN(C)c1ccc(N(C)C)cc1,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,0.0,0.0,CJAOGUFAAWZWNI-UHFFFAOYSA-N,7490.0,"Leaflets or a drab green solid. (NTP, 1992)",CHEMBL1393325,,
+[C][N][Branch1][C][C][C][C][N][Branch1][C][C][C],CN(C)CCN(C)C,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWYHDKDOAIKMQN-UHFFFAOYSA-N,8037.0,This molecule appears as a water-white colored liquid with a fishlike odor. Flash point 68 °F. Less dense than water. Vapors heavier than air. Used to make other chemicals.,CHEMBL3181913,,
+[C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][=Branch2][=C][C][Branch1][C][C][=C][Ring1][S][N],Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UAIUNKRWKOVEES-UHFFFAOYSA-N,41206.0,"This molecule appears as pale yellow crystals or off-white powder. (NTP, 1992)",CHEMBL1331128,,243241.0
+[C][S][S][C],CSSC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WQOXQRCZOLPYPM-UHFFFAOYSA-N,12232.0,This molecule appears as a colorless oily liquid with a garlic-like odor. Denser than water and slightly soluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL1347061,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CCOc1ccccc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULHFFAFDSSHFDA-UHFFFAOYSA-N,7203.0,"Reddish brown oily liquid. (NTP, 1992)",CHEMBL1525301,,
+[C][C][=C][Branch2][Ring2][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][Branch2][=O],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,FDSDTBUPSURDBL-CBTGWOMLSA-N,12358803.0,"cid is 12358803,compound_name is 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one,cid_paras is 12358803,Molecular_Weight is 564.8,XLogP3 is 11.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 10,Exact_Mass is 564.396730897,Monoisotopic_Mass is 564.396730897,Topological_Polar_Surface_Area is 34.1,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 9,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,0.0,,,,,0.0,,,0.0,,,,ZZMVLMVFYMGSMY-UHFFFAOYSA-N,13101.0,"This molecule is a purple flakes. (NTP, 1992)",CHEMBL1558796,,
+[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O,0.0,0.0,0.0,0.0,,0.0,,,0.0,,1.0,,JWUBBDSIWDLEOM-DTOXIADCSA-N,5283731.0,"This molecule is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.",CHEMBL1040,,
+[C][C][Branch1][C][C][C][Branch1][C][C][C],CC(C)C(C)C,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,ZFFMLCVRJBZUDZ-UHFFFAOYSA-N,6589.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point -20 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL1344453,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C],CCC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HNRMPXKDFBEGFZ-UHFFFAOYSA-N,6403.0,"This molecule is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Irritating vapor. Flash point -54 °F., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL142735,,86017.0
+[C][=C][/C][=Branch2][Ring2][C][=C][\C][=C][/C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O],C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O,0.0,0.0,,0.0,,0.0,,,,,1.0,,GMRQFYUYWCNGIN-NKMMMXOESA-N,5280453.0,"This molecule is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.",CHEMBL846,,
+[C][C][Branch1][C][Cl][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1],CC(Cl)(Cl)[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OQOGEOLRYAOSKO-UHFFFAOYSA-N,11674.0,This molecule appears as a colorless liquid. Strongly irritates skin and eyes. Toxic by ingestion and inhalation. Flash point 165 °F. Denser than water and slightly soluble in water. Used as a solvent.,CHEMBL3182972,,
+[C][C][C][C][C][C][C][C][C][=O],CCCCCCCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GYHFUZHODSMOHU-UHFFFAOYSA-N,31289.0,"This molecule is a clear brown liquid characterized by a rose-orange odor. Insoluble in water. Found in at least 20 essential oils, including rose and citrus oils and several species of pine oil.",CHEMBL2228376,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O],CC(C)C(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KQNPFQTWMSNSAP-UHFFFAOYSA-N,6590.0,This molecule appears as a colorless liquid with a light odor of rancid butter. Corrosive to metals and tissue.,CHEMBL108778,,
+[O][=N+1][Branch1][C][O-1][C][Branch1][C][Br][Br],O=[N+]([O-])C(Br)Br,0.0,0.0,,,0.0,0.0,0.0,1.0,,0.0,1.0,,GQEVYCCMYUNRHJ-UHFFFAOYSA-N,,,CHEMBL1309179,,
+[C][C][C][Branch1][C][C][C][Branch1][C][C][=O],CCC(C)C(C)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UIHCLUNTQKBZGK-UHFFFAOYSA-N,11262.0,This molecule is a natural product found in Humulus lupulus and Arum maculatum with data available.,CHEMBL3182903,,
+[C][C][Branch1][C][C][C][=O],CC(C)C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AMIMRNSIRUDHCM-UHFFFAOYSA-N,6561.0,"This molecule appears as a clear colorless liquid with a pungent odor. Flash point of -40 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Used to make other chemicals., This molecule is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available.",CHEMBL1404017,,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC(CCC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQYCMVICBNBXNA-UHFFFAOYSA-N,12046.0,"This molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).",CHEMBL1971317,,
+[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O],CCCC(C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVBFMEVBMNZIBR-UHFFFAOYSA-N,7341.0,"This molecule is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid, a monocarboxylic acid and a short-chain fatty acid. It is a conjugate acid of a 2-methylvalerate.",CHEMBL1204680,,
+[C][C][=C][C][Branch1][C][N][=N][O][Ring1][=Branch1],Cc1cc(N)no1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FKPXGNGUVSHWQQ-UHFFFAOYSA-N,66172.0,"CID is 66172,compound_name is 3-Amino-5-methylisoxazole,cid_paras is 66172,Molecular_Weight is 98.1,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 98.048012819,Monoisotopic_Mass is 98.048012819,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 66.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Yellowchips;[AlfaAesarMSDS]",CHEMBL3183354,,
+[N][=C][Branch1][C][N][N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],N=C(N)NN=Cc1c(Cl)cccc1Cl,,,,,,,,0.0,,0.0,,,WDZVGELJXXEGPV-UHFFFAOYSA-N,,,CHEMBL1313657,,
+[O][=C][Branch1][C][O][C][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LKBFFDOJUKLQNY-UHFFFAOYSA-N,5278.0,This molecule is a member of phthalazines.,CHEMBL7679,,828.0
+[C][=C][C][N][C][C@H1][Branch1][C][C][N][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C@H1][Ring2][Ring1][=N][C],C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KQWVAUSXZDRQPZ-UMTXDNHDSA-N,123924.0,This molecule is a diarylmethane.,CHEMBL13470,,4419.0
+[C][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCCCCOc1ccccc1Cc1ccccc1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,QSQQPMHPCBLLGX-UHFFFAOYSA-N,2377.0,This molecule is a diarylmethane.,CHEMBL1192517,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2],Cc1ccc2c(c1)c1c3n2CCNC3CCC1,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,IWVRVEIKCBFZNF-UHFFFAOYSA-N,68802.0,This molecule is a member of carbazoles.,CHEMBL32350,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,0.0,,,0.0,,,0.0,,0.0,0.0,,0.0,NFIXBCVWIPOYCD-UHFFFAOYSA-N,108092.0,This molecule is a diarylmethane.,CHEMBL26424,,
+[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C],CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GUJRSXAPGDDABA-NSHDSACASA-N,54477.0,This molecule is a dimethoxybenzene.,CHEMBL22242,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,OPZKBPQVWDSATI-KHPPLWFESA-N,5311093.0,This molecule is a member of methoxybenzenes and a member of phenols.,CHEMBL76903,,43689.0
+[C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O],CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ROBVIMPUHSLWNV-UHFFFAOYSA-N,2145.0,"This molecule is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It is functionally related to a piperidine-2,6-dione.",CHEMBL488,,
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][=N][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C],Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TVZGACDUOSZQKY-LBPRGKRZSA-N,169371.0,"Clusters of yellow needles. Used as a rodenticide, medicine and rodenticide. Not registered as a rodenticide in the U.S. (EPA, 1998)",CHEMBL376180,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,24743.0,"This molecule is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is functionally related to a phenylcarbamic acid., This molecule is a selective, systemic post-emergence herbicide of the phenyl carbamate and biscarbamate classes. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. This molecule was developed by Schering AG and approved for use in the United States in 1970. It is commonly used in beet and strawberry crops to protect against weeds, often in comination with Phenmedipham under the trade names Betanal or Betamax. (L795)",CHEMBL16024,,
+[C][C][N+1][Branch1][Ring1][C][C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OMHBPUNFVFNHJK-UHFFFAOYSA-P,2131.0,This molecule is a symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor.,CHEMBL1652,,
+[N][C][C][C][N][C][C][S][P][=Branch1][C][=O][Branch1][C][O][O],NCCCNCCSP(=O)(O)O,,,,,,,,0.0,,0.0,,,JKOQGQFVAUAYPM-UHFFFAOYSA-N,2141.0,"This molecule is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It is functionally related to a cysteamine.",CHEMBL1006,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][N][/N][=C][/N][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O],CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BWWVAEOLVKTZFQ-ISVUSNJMSA-N,,,CHEMBL530,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N],Cc1ccc([N+](=O)[O-])cc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSBIJCMXAIKKKI-UHFFFAOYSA-N,7444.0,"This molecule is a bright yellow powder. (NTP, 1992)",CHEMBL324642,,
+[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LKCWBDHBTVXHDL-RMDFUYIESA-N,37768.0,"This molecule is a parenterally administered, broad spectrum aminoglycoside antibiotic typically used for severe gram negative infections. Despite widespread use, amikacin has not been associated with instances of acute liver injury.",CHEMBL177,,
+[O][=P][Branch1][C][O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(O)(O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QLZHNIAADXEJJP-UHFFFAOYSA-N,15295.0,This molecule is a member of benzenes.,CHEMBL179801,,107032.0
+[C][=Branch1][N][=C][/C][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1],C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UDWRJSSBFBSTOO-GLBDIXCZSA-N,,,CHEMBL3208444,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,,0.0,HHSXYDOROIURIP-FEZCWRLCSA-N,14743.0,This molecule is a steroid ester.,CHEMBL2356993,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XGMPVBXKDAHORN-RBWIMXSLSA-N,6216.0,This molecule is a corticosteroid hormone.,CHEMBL1200449,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(C)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CRBJBYGJVIBWIY-UHFFFAOYSA-N,6943.0,This molecule is a light-yellow liquid. Less dense than water and insoluble in water. Hence floats on water.,CHEMBL30018,,13090.0
+[C][N][C][=Branch1][C][=S][N][N],CNC(=S)NN,0.0,0.0,,,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,PTVZQOAHCSKAAS-UHFFFAOYSA-N,,,CHEMBL3182946,,
+[C][C][=Branch1][Ring1][=N][\O][/C][Branch1][C][C][=N][/O],CC(=N\O)/C(C)=N/O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JGUQDUKBUKFFRO-GGWOSOGESA-N,135459645.0,"CID is 135459645,compound_name is 2,3-Butanedione, dioxime,cid_paras is 135459645,Molecular_Weight is 116.12,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 116.058577502,Monoisotopic_Mass is 116.058577502,Topological_Polar_Surface_Area is 65.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 112.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 2,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Crystalssolubleinethanolandslightlysolubleinwater;[Sax]Whitepowder;[MSDSonline]"",""Markup"":[{""Start"":20,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/ethanol"",""Type"":""PubChemInternalLink"",""Extra"":""CID-702""",CHEMBL3184098,CC(=NO)C(C)=NO,
+[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],COc1ccc2ccccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LUZDYPLAQQGJEA-UHFFFAOYSA-N,7119.0,This molecule is a member of naphthalenes.,CHEMBL195857,,
+[C][C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCCBr,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,PBLNBZIONSLZBU-UHFFFAOYSA-N,,,CHEMBL3184907,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O],CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MBLBDJOUHNCFQT-DKXJUACHSA-N,,,CHEMBL3182062,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],O=S(=O)(O)C(F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITMCEJHCFYSIIV-UHFFFAOYSA-N,62406.0,This molecule is a one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a one-carbon compound and a perfluoroalkanesulfonic acid. It is a conjugate acid of a triflate.,CHEMBL1236265,,
+[C][O][C][C][O][C][C][O][C][C][O][C][C][O][C],COCCOCCOCCOCCOC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZUHZGEOKBKGPSW-UHFFFAOYSA-N,8925.0,This molecule is a polyether.,CHEMBL3182543,,
+[O][=C][Branch1][Branch2][O][C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XILVEPYQJIOVNB-UHFFFAOYSA-N,35375.0,This molecule is a benzoate ester.,CHEMBL1451633,,
+[C][=C][C][=C][Branch2][Ring1][Ring2][Bi][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],c1ccc([Bi](c2ccccc2)c2ccccc2)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,,0.0,ZHXAZZQXWJJBHA-UHFFFAOYSA-N,,,,c1ccc([Bi](c2ccccc2)c2ccccc2)cc1,
+[N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1],Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,1.0,1.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JBDGDEWWOUBZPM-XYPYZODXSA-N,2132.0,This molecule is an aromatic amine.,CHEMBL153479,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C],CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QRJOQYLXZPQQMX-FWROMSNXSA-N,24733.0,This molecule is a corticosteroid hormone.,CHEMBL1874407,,
+[C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FYPMFJGVHOHGLL-UHFFFAOYSA-N,4912.0,"These molecules is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal and a polyphenol.",CHEMBL608,,
+[C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],CN1CCOC(c2ccccc2)c2ccccc2C1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGPDEAGGEXEMMM-UHFFFAOYSA-N,4450.0,"This molecule is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound.",CHEMBL465026,,
+[C][C][O][Si][Branch1][C][C][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](C)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CPUDPFPXCZDNGI-UHFFFAOYSA-N,,,CHEMBL3184635,,
+[C][C][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C],CCCCC[Si](OCC)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FHVAUDREWWXPRW-UHFFFAOYSA-N,,,CHEMBL3187760,,
+[C][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C],CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QTGIAADRBBLJGA-UHFFFAOYSA-N,32170.0,This molecule is a thiophenecarboxylic acid.,CHEMBL1093,,
+[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][Ring1][Branch2],CC(=O)OC1CC(C)OC(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHMNXPYGVPEQSJ-UHFFFAOYSA-N,13232.0,"This molecule is a clear light yellow to light amber slightly viscous liquid with a mustard-like odor. (NTP, 1992)",CHEMBL1484947,,
+[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],COc1ccc(N)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GEQNZVKIDIPGCO-UHFFFAOYSA-N,17652.0,"This molecule is a black crystalline solid. (NTP, 1992)",CHEMBL1622132,,
+[C][O][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][=C][Ring1][P][N][=C][=O],COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZWKEPYTBWZJJA-UHFFFAOYSA-N,7069.0,This molecule appears as gray to brown powder or dark beige sandy powder. Melting point 112 °C. Insoluble in water. Toxic by inhalation and ingestion. A skin irritant. Used in making plastics.,CHEMBL1487677,,283397.0
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TVIDDXQYHWJXFK-UHFFFAOYSA-N,12736.0,"This molecule is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.",CHEMBL3182356,,
+[C][C][C][Branch1][C][C][N][C][Branch1][C][N][=O],CCC(C)NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBRSBDUOPJQVMP-UHFFFAOYSA-N,12715.0,"CID is 12715,compound_name is Sec-butylurea,cid_paras is 12715,Molecular_Weight is 116.16,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 116.094963011,Monoisotopic_Mass is 116.094963011,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 82.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Whiteodorlesssolid;[EPA],Solubility is SOLINALCOHOL,ETHER",CHEMBL3186814,,
+[C][C][S][C][C][Cl],CCSCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GBNVXYXIRHSYEG-UHFFFAOYSA-N,,,CHEMBL3183525,,
+[C][C][C][C][Sn][Branch1][C][Cl][Branch1][C][Cl][C][C][C][C],CCCC[Sn](Cl)(Cl)CCCC,0.0,,,1.0,,1.0,,1.0,,1.0,1.0,,RJGHQTVXGKYATR-UHFFFAOYSA-L,12688.0,"This molecule is an organotin compound. Tin is a chemical element with the symbol Sn and atomic number 50. It is a natural component of the earth's crust and is obtained chiefly from the mineral cassiterite, where it occurs as tin dioxide. (L307, L309)",,CCCC[Sn](Cl)(Cl)CCCC,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],C=C(C)C(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WDQMWEYDKDCEHT-UHFFFAOYSA-N,,,CHEMBL1871010,,
+[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],CO[Si](OC)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,LFQCEHFDDXELDD-UHFFFAOYSA-N,12682.0,This molecule appears as a clear colorless liquid. Flash point below 125 °F. Less dense than water and insoluble in water. Very toxic by ingestion and inhalation and very irritating to skin and eyes. Used to make paints and lacquers.,CHEMBL3183859,,
+[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,1.0,1.0,,QZVCTJOXCFMACW-UHFFFAOYSA-N,4768.0,This molecule is an aromatic amine.,CHEMBL753,,
+[C-1][#N].[Cu+1],[C-]#N.[Cu+],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DOBRDRYODQBAMW-UHFFFAOYSA-N,2724144.0,"This molecule is a chemical compound of copper and cyanide. It was used as a catalyst in polymerizations, in electroplating of copper and iron, and as insecticide, fungicide, and biocide in marine paints. Copper is a chemical element with the symbol Cu and atomic number 29. Copper is an essential elements in plants and animals as it is required for the normal functioning of more than 30 enzymes. It occurs naturally throughout the environment in rocks, soil, water, and air. (L277, L278, L98)",,[C-]#N.[Cu+],
+[C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][Branch1],COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,VJYIFXVZLXQVHO-UHFFFAOYSA-N,47491.0,This molecule appears as colorless crystals. Non corrosive. Insoluble in water. Used as an herbicide.,CHEMBL1229721,,228747.0
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1c2ccccc2C(=O)C1c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NFBAXHOPROOJAW-UHFFFAOYSA-N,4760.0,This molecule is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.,CHEMBL711,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1ccc(Cl)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PBKONEOXTCPAFI-UHFFFAOYSA-N,13.0,"This molecule appears as colorless liquid or white solid with a sharp chlorobenzene odor. Melting point 16.95 °C (62.5 °F). (USCG, 1999)",CHEMBL296348,,
+[O][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCN(CCO)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,OJPDDQSCZGTACX-UHFFFAOYSA-N,8416.0,This molecule is a tertiary amino compound and a dialkylarylamine.,CHEMBL3188755,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(c1ccccc1)c1ccccc1,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWCCWEUUXYIKHB-UHFFFAOYSA-N,3102.0,"This molecule appears as white solid with a flowery odor. May float or sink in water. (USCG, 1999)",CHEMBL90039,,
+[C][C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O],CCOc1cc(C=O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBOQJANXLMLOSS-UHFFFAOYSA-N,8467.0,"This molecule appears as colorless crystals. More intense vanilla odor and taste than vanillin. (NTP, 1992)",CHEMBL508676,,
+[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O],COc1cc(C=O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MWOOGOJBHIARFG-UHFFFAOYSA-N,1183.0,This molecule appears as white or very slightly yellow needles.,CHEMBL13883,,4793.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Cl],CC(C)(C)C(=O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULSAJQMHTGKPIY-UHFFFAOYSA-N,,,CHEMBL3185760,,
+[C][O][C][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][S][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][S][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O],COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XJSFLOJWULLJQS-WJBNFFGSSA-N,,,,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,
+[C][C][C][Branch1][C][C][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O],CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,VHVPQPYKVGDNFY-ZPGVKDDISA-N,55283.0,"This molecule is a orally administered, triazole antifungal agent used in the treatment of systemic and superficial fungal infections. This molecule therapy is associated with transient, mild-to-moderate serum elevations and can lead to clinically apparent acute drug induced liver injury.",CHEMBL64391,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,33117.0
+[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2],CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,0.0,,0.0,0.0,,,,,,,,,AZSNMRSAGSSBNP-VRFQAOMKSA-N,3085416.0,"This molecule is an antiinfective agent with activity against several parasitic nematodes and scabies and is the treatment of choice for onchocerciasis (river blindness). It is typically given as one or two oral doses. This molecule therapy has been associated with minor, self-limiting serum aminotransferase elevations and very rare instances of clinically apparent liver injury.",CHEMBL1699565,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O],CCCCC(CC)COP(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,,LJKDOMVGKKPJBH-UHFFFAOYSA-N,,,CHEMBL3182035,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FPCCSQOGAWCVBH-UHFFFAOYSA-N,3822.0,"This molecule is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone. It is a conjugate base of a ketanserin(1+).",CHEMBL51,,
+[C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][Ring1][C][#N][C][C],CCC(C)(C#N)/N=N/C(C)(C#N)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AVTLBBWTUPQRAY-BUHFOSPRSA-N,,,CHEMBL3182601,,
+[C][C][Branch1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O],CC(S)C(=O)NCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YTGJWQPHMWSCST-UHFFFAOYSA-N,5483.0,This molecule is a N-acyl-amino acid.,CHEMBL1314,,
+[Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1],Clc1ccc2nsnc2c1NC1=NCCN1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFYDIVBRZNQMJC-UHFFFAOYSA-N,5487.0,"This molecule is a commonly used muscle relaxant that has been linked to rare instances of acute liver injury, a few of which have been fatal.",CHEMBL1079,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C][Cl],O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AGHANLSBXUWXTB-UHFFFAOYSA-N,38409.0,"This molecule is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as a loop diuretic, an antihypertensive agent and a hepatotoxic agent. It is a member of thiophenes, an aromatic ketone, an aromatic ether, a monocarboxylic acid and a dichlorobenzene.",CHEMBL267744,,
+[C][O][C][C][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][N+1][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1],COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PDYOTUCJOLELJU-UHFFFAOYSA-N,,,CHEMBL1865135,,
+[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,0.0,1.0,1.0,,0.0,,,,,0.0,0.0,YDLQKLWVKKFPII-UHFFFAOYSA-N,3033151.0,This molecule is an aromatic ketone.,CHEMBL2107117,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BLJRIMJGRPQVNF-JTQLQIEISA-N,33624.0,"This molecule is a nonselective beta-adrenergic receptor blocker that is widely used for the therapy of hypertension, angina pectoris and prevention of vascular headaches. This molecule has yet to be convincingly associated with clinically apparent liver injury and is often used in patients with liver disease and cirrhosis.",CHEMBL499,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][Branch2][C],CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,HJLSLZFTEKNLFI-UHFFFAOYSA-N,5479.0,"This molecule is an orally available, broad spectrum antimicrobial agent used in the treatment of bacterial, protozoal and parasitic infections. This molecule is a nitroimidazole similar to metronidazole and is likely to have a similar spectrum and frequency of side effects, including a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent acute liver injury.",CHEMBL1220,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,,,,,,,,,,0.0,,,PFENFDGYVLAFBR-UHFFFAOYSA-N,5480.0,This molecule is a thienopyridine.,CHEMBL592943,,
+[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],C=CCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FRPZMMHWLSIFAZ-UHFFFAOYSA-N,5634.0,This molecule is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate.,CHEMBL1276010,,
+[O][=C][C][C][C][O][Ring1][Branch1],O=C1CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YEJRWHAVMIAJKC-UHFFFAOYSA-N,7302.0,"This molecule is a clear colorless oily liquid with a pleasant odor. (NTP, 1992), This molecule is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite., One of the furans with a carbonyl thereby forming a cyclic lactone. It is an endogenous compound made from gamma-aminobutyrate and is the precursor of gamma-hydroxybutyrate. It is also used as a pharmacological agent and solvent., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Streptomyces, and other organisms with data available., One of the furans with a carbonyl thereby forming a cyclic lactone. It is an endogenous compound made from gamma-aminobutyrate and is the precursor of gamma-hydroxybutyrate. It is also used as a pharmacological agent and solvent.",CHEMBL95681,,
+[Cd+2],[Cd+2],0.0,,1.0,,0.0,,,,1.0,1.0,0.0,,WLZRMCYVCSSEQC-UHFFFAOYSA-N,31193.0,"This molecule is a divalent metal cation, a cadmium cation and a monoatomic dication. It has a role as a cofactor.",,[Cd+2],
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(C)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QHPQWRBYOIRBIT-UHFFFAOYSA-N,7393.0,"Crystals or practically white flakes. Has a disinfectant-like odor. May float or sink in water. Insoluble in water. (NTP, 1992)",CHEMBL16217,,5872.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],CC(C)(C)c1cc(O)ccc1O,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,BGNXCDMCOKJUMV-UHFFFAOYSA-N,16043.0,"This molecule appears as white to light tan crystalline powder or a fine beige powder. Very slight aromatic odor. (NTP, 1992)",CHEMBL242080,,
+[C][C][C][C][=Branch1][C][=O][O][Ring1][Branch1],CC1CC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSCLMSFRWBPUSK-UHFFFAOYSA-N,18303.0,"This molecule is a clear colorless liquid with an acetone-like odor. (NTP, 1992), This molecule is a beta-lactone.",CHEMBL1361205,,
+[C][C][C][C][N][C][Branch1][C][N][=O],CCCCNC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CNWSQCLBDWYLAN-UHFFFAOYSA-N,11595.0,"This molecule is an odorless white solid. (NTP, 1992)",CHEMBL3182932,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][C],CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0.0,0.0,,,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,FQNKTJPBXAZUGC-UHFFFAOYSA-N,,,CHEMBL1241671,,
+[N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][O],Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,APRRQJCCBSJQOQ-UHFFFAOYSA-M,11836429.0,"cid is 11836429,compound_name is 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid monosodium salt hydrate,cid_paras is 11836429,Molecular_Weight is 318.3,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 1,Exact_Mass is 317.97421894,Monoisotopic_Mass is 317.97421894,Topological_Polar_Surface_Area is 175,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1,Complexity is 548,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is DryPowder",,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,
+[N][#C][C][N][Branch1][Ring2][C][C][#N][C][C][N][Branch1][Ring2][C][C][#N][C][C][#N],N#CCN(CC#N)CCN(CC#N)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FDWRKVKXYZRYOD-UHFFFAOYSA-N,,,CHEMBL3183325,,
+[C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][C][O],CC(O)C(CO)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPTUDAOQIXOMIQ-UHFFFAOYSA-N,61234.0,"CID is 61234,compound_name is 3-(Hydroxymethyl)pentane-2,4-diol,cid_paras is 61234,Molecular_Weight is 134.17,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 134.094294304,Monoisotopic_Mass is 134.094294304,Topological_Polar_Surface_Area is 60.7,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 66.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187563,,
+[C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],COCCOCCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLNYBUIEAMRFSZ-UHFFFAOYSA-N,,,CHEMBL1229767,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][Cl],O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,AUAXYMOBWXOEQD-UHFFFAOYSA-N,,,CHEMBL2260701,,
+[C][C][C][C][C][C][=C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O],CCCCCC=CCC1CC(=O)OC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,WSGFXVFLWVXTCJ-UHFFFAOYSA-N,5362689.0,This molecule is a dicarboxylic acid.,CHEMBL3188019,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2],CCCCCCCCCCCCCN1CC(C)OC(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YTOPFCCWCSOHFV-UHFFFAOYSA-N,32518.0,"This molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.",CHEMBL2286765,,
+[C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,SLUKQUGVTITNSY-UHFFFAOYSA-N,10269.0,This molecule is a member of phenols and a member of methoxybenzenes.,CHEMBL98253,,58065.0
+[Cl][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2],Clc1cc(Cl)nc(Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,,0.0,0.0,0.0,DPVIABCMTHHTGB-UHFFFAOYSA-N,,,CHEMBL3187275,,
+[C][N+1][C][=C][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2].[F][B-1][Branch1][C][F][Branch1][C][F][F],C[n+]1ccn(CCO)c1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLTUZFZUYLXTFF-UHFFFAOYSA-N,,,CHEMBL3183878,,
+[C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][Cl][C][C][Branch1][C][C][Branch1][C][C][C],CC(CC(=O)Cl)CC(C)(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GEKPNPPFAYJZRD-UHFFFAOYSA-N,,,CHEMBL3188000,,
+[C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CFJZKUSFRPUSGV-UHFFFAOYSA-M,,,CHEMBL3185798,,
+[C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,,0.0,,,0.0,,1.0,0.0,0.0,,0.0,RCNFOZUBFOFJKZ-UHFFFAOYSA-N,10411334.0,"cid is 10411334,compound_name is 1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide,cid_paras is 10411334,Molecular_Weight is 447.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 7,Exact_Mass is 447.07211742,Monoisotopic_Mass is 447.07211742,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 488,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL593366,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1],CCCC[N+]1(C)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UVCPHBWNKAXVPC-UHFFFAOYSA-N,,,CHEMBL3306203,,
+[C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](N)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQFLVLHRZFLDDV-VIFPVBQESA-N,6993773.0,"cid is 6993773,compound_name is (S)-(-)-1-Amino-1-phenylpropane,cid_paras is 6993773,Molecular_Weight is 135.21,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 135.104799419,Monoisotopic_Mass is 135.104799419,Topological_Polar_Surface_Area is 26,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 84.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183068,,
+[Cl][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1],Clc1ccnc(Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BTTNYQZNBZNDOR-UHFFFAOYSA-N,,,CHEMBL3188699,,
+[C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BEFWDPZVLOCGRP-UHFFFAOYSA-M,,,CHEMBL3183407,,
+[C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CC/C=C\CCCCCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YJINQJFQLQIYHX-PLNGDYQASA-N,5367692.0,This molecule is a carboxylic ester.,CHEMBL3181839,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Branch1][C][O][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OLFNXLXEGXRUOI-UHFFFAOYSA-N,,,CHEMBL1892237,,
+[C][C][/C][=C][/C][/C][=C][/C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,0.0,JYYFMIOPGOFNPK-XSHSMGBESA-N,79149.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1527567,,293612.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],CC(=O)c1ccc2c(c1)Cc1ccccc1-2,0.0,0.0,1.0,,1.0,,0.0,1.0,0.0,0.0,,0.0,IBASEVZORZFIIH-UHFFFAOYSA-N,,,CHEMBL3188728,,
+[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],NC(=O)c1cnccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IPEHBUMCGVEMRF-UHFFFAOYSA-N,1046.0,"This molecule is a white powder. Sublimes from 318 °F. (NTP, 1992), This molecule is a first line antituberculosis medication, but is used only in combination with other antituberculosis medications such as isoniazid or rifampin. This molecule is associated with transient and asymptomatic elevations in serum aminotransferase levels and is a well known cause of clinically apparent, acute liver injury that can be severe and even fatal., This molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide., This molecule is used therapeutically as an antitubercular agent., This molecule is an Antimycobacterial., This molecule is a synthetic pyrazinoic acid amide derivative with bactericidal property. This molecule is particularly active against slowly multiplying intracellular bacilli (unaffected by other drugs) by an unknown mechanism of action. Its bactericidal action is dependent upon the presence of bacterial pyrazinamidase, which removes the amide group to produce active pyrazinoic acid. This molecule is an important component of multidrug therapy for tuberculosis. (NCI04), This molecule is an antibacterial prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of active tuberculosis (TB). (Active TB is also called TB disease.), This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",CHEMBL614,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][O][Ring1][Ring1],CCCCC(CC)COCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BBBUAWSVILPJLL-UHFFFAOYSA-N,17162.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1412431,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][Ring2][Ring1][C][=O],CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TYNLGDBUJLVSMA-UHFFFAOYSA-N,26248.0,This molecule is an anthraquinone.,CHEMBL41286,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,0.0,0.0,1.0,0.0,,0.0,,,,0.0,1.0,0.0,RZKYEQDPDZUERB-UHFFFAOYSA-N,6732.0,"This molecule appears as yellow solid or powder. (NTP, 1992)",CHEMBL1369243,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O],C=C(C)C(=O)OCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHSHLMUCYSAUQU-UHFFFAOYSA-N,13539.0,"Crystals or white crystalline solid. (NTP, 1992)",CHEMBL1873783,,
+[C][N][C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O],CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CYLWJCABXYDINA-UHFFFAOYSA-N,4870.0,"Crystals or white powder. (NTP, 1992)",CHEMBL1587,,
+[C][C][C][C][C][C][C][C][Br],CCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VMKOFRJSULQZRM-UHFFFAOYSA-N,,,CHEMBL156047,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LQZZUXJYWNFBMV-UHFFFAOYSA-N,8193.0,"This molecule is a colorless thick liquid with a sweet odor. Floats on water. Freezing point is 75 °F. (USCG, 1999)",CHEMBL24722,,
+[C][=C][C][C][C][C][C][C][C][C][C][C],C=CCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CRSBERNSMYQZNG-UHFFFAOYSA-N,8183.0,"This molecule appears as a clear colorless liquid with a mild, pleasnat odor. Insoluble in water and floats on water. Harmful or fatal by ingestion. Inhalation of vapors may irritate and damage lungs. High concentrations may have a narcotic effect.",CHEMBL1872885,,
+[C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJIOQYGWTQBHNH-UHFFFAOYSA-N,8184.0,This molecule appears as a water-white liquid with a mild odor. Flash point 250 °F. Slightly soluble in water. Considered a marine pollutant by DOT. Immediate steps should be taken to limit its spread to the environment. As a liquid it can easily penetrate the soil and contaminate groundwater or streams. Mildly irritating to both the eyes and skin.,CHEMBL444525,,
+[C][O][C][C][O][C][C][O][C][C][O],COCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLGLQAWTXXGVEM-UHFFFAOYSA-N,8178.0,"This molecule is a colorless odorless liquid. (USCG, 1999)",CHEMBL1794613,,
+[C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,SNRUBQQJIBEYMU-UHFFFAOYSA-N,8182.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL30959,,
+[C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][=C][Ring1][O][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#C][Ring1][#Branch2],COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,UQWIHFJXDRNUDP-FMQUCBEESA-L,,,,COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12,
+[C][C][=C][Branch2][Ring2][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring2][=Branch2],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,0.0,,0.0,,,0.0,,,1.0,,,1.0,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,5280899.0,"This molecule is a carotenol. It has a role as a bacterial metabolite, a cofactor and an antioxidant. It derives from a hydride of a beta-carotene.",CHEMBL2359248,,
+[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,,,1.0,1.0,0.0,,0.0,,0.0,0.0,PPYHLSBUTAPNGT-BKWLFHPQSA-N,231084.0,This molecule is a steroid ester.,CHEMBL3189011,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][=C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,YUWPMEXLKGOSBF-GACAOOTBSA-N,111332.0,This molecule is an organic molecular entity.,CHEMBL2106613,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=C][C][Branch1][=N][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][=C][NH1][Ring1][P][C][=C][Ring2][Ring1][#Branch1],COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,0.0,0.0,1.0,,,,0.0,0.0,0.0,0.0,,1.0,GLBJJMFZWDBELO-UHFFFAOYSA-N,4823.0,"This molecule is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.",CHEMBL24646,,
+[N][C][=N][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=C],Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIUUIPMOFZIWIZ-UHFFFAOYSA-N,135413497.0,"This molecule is a member of pyrimidines., This molecule is an oral immunostimulant that causes the body to produce interferon and other substances.",CHEMBL37387,,
+[C][N][Branch1][N][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,,0.0,PVLJETXTTWAYEW-UHFFFAOYSA-N,65906.0,This molecule is a member of benzimidazoles.,CHEMBL94454,,
+[C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C@H1][O][C@@][Ring1][Ring1][Ring2][Ring1][C][Ring1][=C],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312,,,0.0,,1.0,0.0,1.0,,,,,1.0,ATLJNLYIJOCWJE-CWMZOUAVSA-N,6917974.0,"This molecule is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It is functionally related to a bufanolide.",CHEMBL250172,,
+[C][C][O][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C],Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,0.0,0.0,1.0,1.0,,0.0,,1.0,0.0,0.0,1.0,0.0,ZWJNEYVWPYIKMB-UHFFFAOYSA-N,34313.0,"This molecule is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide.",CHEMBL1395509,,
+[C][=C][C][=C][Branch1][#Branch2][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],c1ccc([Hg]c2ccccc2)cc1,0.0,0.0,,,,0.0,,,1.0,0.0,1.0,,HWMTUNCVVYPZHZ-UHFFFAOYSA-N,,,,c1ccc([Hg]c2ccccc2)cc1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Cl],C[N+](C)(C)CC(O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XIUCEANTZSXBQQ-UHFFFAOYSA-N,,,CHEMBL1907414,,
+[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][\C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1],CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,0.0,0.0,0.0,,,0.0,1.0,,0.0,0.0,,0.0,SHGAZHPCJJPHSC-ZPJAGTIHSA-N,,,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C],C=C(C)C(=O)NCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GDFCSMCGLZFNFY-UHFFFAOYSA-N,78882.0,This molecule is a tertiary amino compound.,,C=C(C)C(=O)NCCCN(C)C,
+[O][C][C@H1][O][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O],OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,440936.0,This molecule is a monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a hydroquinone.,CHEMBL232202,,
+[O][=C][Branch2][Ring1][Branch2][N][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][O][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][O],O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCTXEAQXZGPWFG-UHFFFAOYSA-N,38258.0,This molecule is a member of ureas. It has a role as an antimicrobial agent.,CHEMBL65433,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][Branch1][N][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,OKKRPWIIYQTPQF-UHFFFAOYSA-N,18689.0,This molecule is a carbonyl compound.,CHEMBL1901244,,
+[O][=P][Branch1][C][Cl][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(Cl)(Oc1ccccc1)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BHIIGRBMZRSDRI-UHFFFAOYSA-N,75654.0,"This molecule appears as a clear colorless to light yellow liquid with a pungent odor. Insoluble in water and denser than water. Hence sinks in water. Contact may severely irritate skin, eyes and mucous membranes.",CHEMBL3188224,,
+[C][C][C][C][C][C][C][C][C][Branch1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCC(CCCCCC)C(=O)O,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,JMOLZNNXZPAGBH-UHFFFAOYSA-N,32912.0,This molecule is a medium-chain fatty acid.,CHEMBL3182660,,
+[O][C][=C][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=C],Oc1ccc(Cc2ccccc2O)cc1,0.0,0.0,,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,LVLNPXCISNPHLE-UHFFFAOYSA-N,75576.0,This molecule is a natural product found in Xanthium strumarium with data available.,CHEMBL3187039,,406545.0
+[C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Branch2][C][C@@H1][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,VWCUGCYZZGRKEE-UTKZUKDTSA-N,,,CHEMBL2375150,,
+[C][O][Si][Branch2][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][C][Ring2][Ring1][N][=O][Branch1][Ring1][O][C][O][C],CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWOVEJBDMKHZQK-UHFFFAOYSA-N,,,CHEMBL3188162,,
+[C][C][C][Branch1][Ring1][C][O][C][O],CCC(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HYFFNAVAMIJUIP-UHFFFAOYSA-N,102293.0,"CID is 102293,compound_name is 2-Ethylpropane-1,3-diol,cid_paras is 102293,Molecular_Weight is 104.15,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 104.083729621,Monoisotopic_Mass is 104.083729621,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 33.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3187400,,
+[C][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][N],CC(CN)CC(C)(C)CCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DPQHRXRAZHNGRU-UHFFFAOYSA-N,,,CHEMBL3182194,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(C)OC(=O)c1ccc(O)cc1,0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,WHWMOMRHHQLBQQ-UHFFFAOYSA-N,,,CHEMBL3185248,,
+[C][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],C=Cc1ccc(OC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,JAMNSIXSLVPNLC-UHFFFAOYSA-N,,,CHEMBL3186305,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][N][C][#N],CC(C)CC(C)(N)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PRTTZMKZMXANFG-UHFFFAOYSA-N,92251.0,"This molecule appears as a clear red liquid with an ammonia-like odor. Less dense than water and insoluble in water. Toxic by ingestion, inhalation and skin absorption. Produces toxic fumes during combustion.",CHEMBL3186941,,
+[C][C][Branch1][C][C][=C][C][N][C][C][C@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][C@H1][Ring1][N][C].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,KFPNZIZLGZZGHO-NMVCJIEOSA-N,12259684.0,"cid is 12259684,compound_name is (+)-Pentazocine succinate,cid_paras is 12259684,Molecular_Weight is 403.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 403.23587315,Monoisotopic_Mass is 403.23587315,Topological_Polar_Surface_Area is 98.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 506,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL2357090,,
+[C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BVURVTVDNWSNFN-UHFFFAOYSA-N,60977.0,"This molecule is a synthetic analogue of meperidine. It is sold as a ""synthetic heroin.""",CHEMBL2361014,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O],O=S(=O)([O-])c1ccc2cc(O)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VVPHSMHEYVOVLH-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1ccc2cc(O)ccc2c1,
+[C][N][C][=Branch1][C][=S][S-1],CNC(=S)[S-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HYVVJDQGXFXBRZ-UHFFFAOYSA-M,4532218.0,"This molecule is a dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam.",,CNC(=S)[S-],
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,NNARPPSIYMCXMB-UHFFFAOYSA-M,,,,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-],
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][=Branch2][Cl],CC1(C)C(=O)N(Br)C(=O)N1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,PQRDTUFVDILINV-UHFFFAOYSA-N,,,CHEMBL1895319,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VBICKXHEKHSIBG-UHFFFAOYSA-N,24699.0,This molecule is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite.,CHEMBL255696,,
+[SnH2+2],[SnH2+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUTCEZPPWBHGIX-UHFFFAOYSA-N,104883.0,This molecule is a monoatomic dication and a divalent metal cation.,,[SnH2+2],
+[C][O][C][C][O],COCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XNWFRZJHXBZDAG-UHFFFAOYSA-N,8019.0,"This molecule appears as a clear colorless liquid. Flash point of 110 °F. Less dense than water. Vapors are heavier than air., This molecule is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent., This molecule is a natural product found in Solanum lycopersicum with data available., This molecule is a clear and colorless liquid at room temperature mainly used as a solvent. It is used for many purposes including varnishes, dyes, resins, printing, finishing textile, and semiconductor manufacturing. It is a central nervous system toxicant and has been shown to damage the lungs and kidneys in animal testing.",CHEMBL444144,,
+[C][=C][C][C][Branch1][=Branch2][Ti+2][C][=C][C][=C][C][Ring1][Branch1][=C][Ring1][O],C1=CCC([Ti+2]C2=CC=CC2)=C1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,GKESUJXMMQXRGW-UHFFFAOYSA-N,,,,C1=CCC([Ti+2]C2=CC=CC2)=C1,
+[C][O][C][=Branch1][C][=O][Cl],COC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMJHPCRAQCTCFT-UHFFFAOYSA-N,6586.0,This molecule appears as a colorless liquid with a pungent odor. Flash point 54 °F. Corrosive to metals and tissue. Vapors heavier than air. Very toxic by inhalation. Used to make other chemicals and insecticides.,CHEMBL3182300,,
+[C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch2],CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAKOWWREFLAJOT-CEFNRUSXSA-N,86472.0,"This molecule appears as odorless off-white crystals. Darkens at 401 °F. (NTP, 1992)",CHEMBL1047,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHMBIJAOCISYEW-UHFFFAOYSA-N,31230.0,"This molecule appears as white or slightly reddish solid. (NTP, 1992)",CHEMBL1318876,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CC(=O)Nc1cccc(N)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PEMGGJDINLGTON-UHFFFAOYSA-N,7604.0,"This molecule is a gray solid. (NTP, 1992)",CHEMBL1606123,,
+[N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],Nc1cccc(N)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WZCQRUWWHSTZEM-UHFFFAOYSA-N,7935.0,"This molecule appears as colorless or white colored needles that turn red or purple in air. Melting point 64-66 C. Density 1.14 g / cm3. Flash point 280 F. May irritate skin and eyes. Toxic by skin absorption, inhalation or ingestion. Used in aramid fiber manufacture, as a polymer additive, dye manufacturing, as a laboratory reagent, and in photography., This molecule is a phenylenediamine taht is benzene substituted at positions 1 and 3 with amino functions.",CHEMBL1595914,,
+[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,VYMDGNCVAMGZFE-UHFFFAOYSA-N,4781.0,"This molecule appears as odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2. (NTP, 1992)",CHEMBL101,,
+[C][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][P],c1ccc(Nc2ccc3ccccc3c2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,KEQFTVQCIQJIQW-UHFFFAOYSA-N,8679.0,"This molecule is a light gray to gray powder. Solutions show blue fluorescence. (NTP, 1992)",CHEMBL1543632,,
+[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N],CC1=NN(c2ccccc2)C(=O)C1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QELUYTUMUWHWMC-UHFFFAOYSA-N,4021.0,"This molecule appears as white to off-white powder or crystals. (NTP, 1992)",CHEMBL290916,,
+[N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N],N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,XSDQTOBWRPYKKA-UHFFFAOYSA-N,16231.0,This molecule is a potassium-sparing diuretic used in the therapy of edema often in combination with thiazide diuretics. This molecule has been linked to rare cases of clinically apparent drug induced liver disease.,CHEMBL945,,
+[N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Nc1ccc(N)cc1,0.0,0.0,1.0,,,,0.0,1.0,1.0,0.0,1.0,0.0,CBCKQZAAMUWICA-UHFFFAOYSA-N,7814.0,"This molecule appears as a white to purple crystalline solid (melting point 234 F) that turns purple to black in air. Flash point 309 F. Toxic by skin absorption, inhalation or ingestion. Used for production of aramid fiber, antioxidants, as a laboratory reagent, in photographic developing, and as a dye for hair and furs., These molecules is a phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has a role as a hapten, a dye, a reagent and an allergen., This molecule is primarily used as a dye intermediate and as a dye. Acute (short-term) exposure to high levels of p-phenylenediamine may cause severe dermatitis, eye irritation and tearing, asthma, gastritis, renal failure, vertigo, tremors, convulsions, and coma in humans. Eczematoid contact dermatitis may result from chronic (long-term) exposure in humans. In rats and mice chronically exposed to p- phenylenediamine in their diet, depressed body weights, but no other clinical signs of toxicity, were observed in several studies. No information is available on the reproductive, developmental, or carcinogenic effects of p-phenylenediamine in humans. EPA has not classified p-phenylenediamine with respect to carcinogenicity., This molecule is a Standardized Chemical Allergen. The physiologic effect of p-phenylenediamine is by means of Increased Histamine Release, and Cell-mediated Immunity.",CHEMBL403741,,
+[C][C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],CC1=CC[C@H]2C[C@@H]1C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GRWFGVWFFZKLTI-IUCAKERBSA-N,440968.0,This molecule is an alpha-pinene. It is an enantiomer of a (+)-alpha-pinene.,CHEMBL3109297,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCOCCOS(=O)(=O)[O-],0.0,0.0,0.0,,,0.0,,,0.0,0.0,0.0,,QTDIEDOANJISNP-UHFFFAOYSA-M,,,,CCCCCCCCCCCCOCCOS(=O)(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O],CCCCCCCCCCCCCCCCCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ICIDSZQHPUZUHC-UHFFFAOYSA-N,,,CHEMBL3181944,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CN1C(=O)c2ccccc2C1=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZXLYYQUMYFHCLQ-UHFFFAOYSA-N,,,CHEMBL172614,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,DCAYPVUWAIABOU-UHFFFAOYSA-N,11006.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL134994,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][O],COC(=O)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LPEKGGXMPWTOCB-UHFFFAOYSA-N,11040.0,This molecule is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a lactate ester and a methyl ester.,CHEMBL3183351,,
+[C][=C][C][C][=C][Ring1][Branch1],C1=CCC=C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSWFCLXCOIISFI-UHFFFAOYSA-N,7612.0,"This molecule is a colorless liquid with an irritating, terpene-like odor. Bp: 42.5 °C; Flash point: 77 °F. Density: 0.805 g cm-3.",CHEMBL3188826,,
+[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],CCNc1nc(NC(C)C)nc(SC)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RQVYBGPQFYCBGX-UHFFFAOYSA-N,13263.0,Crystals. Melting point 190-192 °F (88-89 °C). Used as a herbicide.,CHEMBL1235774,,
+[C][C][Branch1][C][C][C][N][C][=Branch2][Ring2][#C][=N][N][=C][Branch2][Ring1][Branch1][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][Ring2][Ring2][C],CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1,0.0,,1.0,,1.0,,,,,,,,IQVNEKKDSLOHHK-FNCQTZNRSA-N,5281875.0,This molecule appears as odorless yellow crystals. Insoluble in water. Used as an insecticide.,CHEMBL464812,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RSMUVYRMZCOLBH-UHFFFAOYSA-N,52999.0,"This molecule is a N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester and a N-sulfonylurea.",CHEMBL1229749,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][S][C][C][S][Ring1][#Branch2],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HRWCVUIFMSZDJS-SZMVWBNQSA-N,5311447.0,"This molecule is a dipeptide, a dithioketal, an azaspiro compound, a dicarboxylic acid monoester, an ethyl ester, a tertiary carboxamide, a secondary amino compound and a pyrrolidinecarboxylic acid. It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is functionally related to a spiraprilat.",CHEMBL431,,
+[C][N][C][=Branch1][C][=O][O][/N][=C][/C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRRKLBAKDXSTNC-WEVVVXLNSA-N,9570093.0,This molecule is a sulfone.,CHEMBL2138916,,
+[O][=C][O][C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][Ring1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,HVDGDHBAMCBBLR-WMLDXEAASA-N,10685477.0,"This molecule is a natural product found in Zingiber zerumbet, Urtica dioica, and other organisms with data available.",CHEMBL471475,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)(C)c1ccc(N)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WRDWWAVNELMWAM-UHFFFAOYSA-N,,,CHEMBL1800270,,
+[C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCc1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OAPDPORYXWQVJE-UHFFFAOYSA-N,,,CHEMBL3187279,,
+[C][O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,0.0,,,,0.0,,,,,,1.0,1.0,XCPGHVQEEXUHNC-UHFFFAOYSA-N,2179.0,"This molecule is a sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a sulfonamide, a member of acridines and an aromatic ether.",CHEMBL43,,
+[C][C][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][Ring1][P],CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,0.0,,0.0,,0.0,0.0,1.0,,0.0,0.0,,0.0,RQJBVGAUDGJDNB-UHFFFAOYSA-N,,,,CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,
+[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S],CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,IYIKLHRQXLHMJQ-UHFFFAOYSA-N,2157.0,This molecule is a potent arrhythmia suppressing agent that has been clearly linked to several distinct forms of drug induced liver disease.,CHEMBL633,,
+[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][N].[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][N],CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,,0.0,0.0,CFFNPVYFABROIZ-DKAPBGRZSA-N,,,,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3,
+[C][=C][C][C@H1][C@@H1][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring1][P][Branch1][C][C][C@@][Ring2][Ring1][Branch1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=O],C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,1.0,0.0,0.0,,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,UDKABVSQKJNZBH-DWNQPYOZSA-N,250948.0,This molecule is a corticosteroid hormone.,CHEMBL1328968,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)COC(=O)C=Cc1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IQZUZPKOFSOVET-UHFFFAOYSA-N,778574.0,This molecule is a natural product found in Artemisia salsoloides with data available.,CHEMBL3188070,,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,NQBWNECTZUOWID-UHFFFAOYSA-N,31224.0,"This molecule is a natural product found in Goniothalamus borneensis, Artemisia pallens, and other organisms with data available.",CHEMBL3186867,,
+[C][=C][C][Branch1][C][Cl][C][Cl],C=CC(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XVEASTGLHPVZNA-UHFFFAOYSA-N,,,CHEMBL3182884,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Oc1ccccc1Cc1ccccc1O,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,0.0,MQCPOLNSJCWPGT-UHFFFAOYSA-N,75575.0,This molecule is a diarylmethane.,CHEMBL148831,,89832.0
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,LFULEKSKNZEWOE-UHFFFAOYSA-N,4933.0,This molecule appears as colorless to brown crystals. Non corrosive. Used as an herbicide.,CHEMBL1222498,,227897.0
+[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],NC12CC3CC(CC(C3)C1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKNWSYNQZKUICI-UHFFFAOYSA-N,2130.0,This molecule is a primary amine that has both antiviral and dopaminergic activity and is used in the therapy of influenza A and management of Parkinson disease. This molecule has not been associated with clinically apparent liver injury.,CHEMBL660,,
+[C][C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,,1.0,0.0,0.0,1.0,1.0,HTVITOHKHWFJKO-UHFFFAOYSA-N,66166.0,This molecule is a bisphenol.,CHEMBL371077,,118744.0
+[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Branch1][C][C][C][O][C],CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,WVQBLGZPHOPPFO-UHFFFAOYSA-N,4169.0,This molecule is a tan to brown oily liquid with a slightly sweet odor. Slightly soluble in water and denser than water. Hence sinks in water. Soluble in most organic solvents. Used as a selective herbicide.,CHEMBL1884974,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PYLWMHQQBFSUBP-UHFFFAOYSA-N,10008.0,"This molecule appears as a clear, colorless liquid with a characteristic aromatic odor. About the same density as water. Flash point 5 °F. Vapors heavier than air. May irritate the skin, eyes, and mucous membranes. Used as an insecticide, larvacide and as a reagent for plastic or resin polymers., This molecule is the simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.",CHEMBL16070,,
+[C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1],CC(O)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JMSUNAQVHOHLMX-UHFFFAOYSA-N,137829.0,"CID is 137829,compound_name is 1-Cyclohexylethanol,cid_paras is 137829,Molecular_Weight is 128.21,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 128.12011513,Monoisotopic_Mass is 128.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 74.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clear,colourlessliquid/Clean,fresharoma,Solubility is Soluble,Density is 0.923-0.928",CHEMBL3186998,,
+[C][N][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C],CNC1(C)C2CCC(C2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMYZQPCYWPFTAG-UHFFFAOYSA-N,4032.0,This molecule is a primary aliphatic amine.,CHEMBL267936,,
+[C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S][C],Cc1cccc(Nc2ccccc2C(=O)O)c1C,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,HYYBABOKPJLUIN-UHFFFAOYSA-N,4044.0,"This molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an antirheumatic drug, a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant and a xenobiotic. It is an aminobenzoic acid and a secondary amino compound.",CHEMBL686,,
+[C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MBBZMMPHUWSWHV-BDVNFPICSA-N,8567.0,"This molecule is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound.",CHEMBL1200570,,
+[C][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O],Cc1cc(O)c2ccccc2c1O,,,,,,,,,,1.0,,,ZJTLZYDQJHKRMQ-UHFFFAOYSA-N,10209.0,"This molecule is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It is functionally related to a naphthalene-1,4-diol.",CHEMBL1405447,,
+[C][O][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=N][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,0.0,,0.0,1.0,,,,,0.0,,1.0,,VBCVPMMZEGZULK-NRFANRHFSA-N,107720.0,This molecule is an organochlorine insecticide and a methyl ester. It has a role as a voltage-gated sodium channel blocker.,CHEMBL197676,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)CCCCCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZJFGSRCJCXDSG-UHFFFAOYSA-N,3604.0,This molecule is a quaternary ammonium salt.,CHEMBL100622,,
+[O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S],O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DZMVCVMFETWNIU-LDYMZIIASA-M,,,,O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CSC12,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],COC(=O)C1(O)c2ccccc2-c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJKQZRAAQMBNKM-UHFFFAOYSA-N,267210.0,This molecule is a member of fluorenes.,CHEMBL3182238,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@@][Ring1][S][Ring1][Branch2][Ring1][=N],COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RBOXVHNMENFORY-KEMUOJQUSA-N,,,CHEMBL3187185,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,OYIKARCXOQLFHF-UHFFFAOYSA-N,84098.0,This molecule has been investigated for the treatment of Chronic Renal Failure and Peritoneal Membrane Disorder.,CHEMBL1887147,,
+[C][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=N][O][C][C][Ring1][Branch1],Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IYMLUHWAJFXAQP-UHFFFAOYSA-N,,,CHEMBL2272076,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][C][C][=O][C][=C][Ring1][#Branch2],CC(C)(C)c1ccc(CCC=O)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FZJUFJKVIYFBSY-UHFFFAOYSA-N,,,CHEMBL3183621,,
+[C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C],CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HHJIUUAMYGBVSD-YTFFSALGSA-N,91670.0,This molecule is a corticosteroid hormone.,CHEMBL2358130,,
+[N][C][C][C][C][C@H1][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring2][P][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SFKQVVDKFKYTNA-DZCXQCEKSA-N,14257662.0,"This molecule is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist.",CHEMBL3185126,,
+[C][C][C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][Ring1][C][C][C][Ring1][N][C][O][C][C][C][O][Ring1][Ring1],C1CC(COCC2CO2)CCC1COCC1CO1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,VQMQXWYQIIUJIT-UHFFFAOYSA-N,,,CHEMBL3184513,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],COC(=O)CCCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ALOUNLDAKADEEB-UHFFFAOYSA-N,7829.0,"This molecule is a natural product found in Astragalus mongholicus, Sextonia rubra, and Astragalus membranaceus with data available.",CHEMBL3186083,,
+[O][=Se][Branch1][C][O-1][O-1],O=[Se]([O-])[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,MCAHWIHFGHIESP-UHFFFAOYSA-L,1090.0,This molecule is a selenium oxoanion. It is a conjugate base of a hydrogenselenite.,,O=[Se]([O-])[O-],
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C],CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,XLMALTXPSGQGBX-GCJKJVERSA-N,10100.0,"This molecule is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.",CHEMBL1213351,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],COC(=O)CCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DRUKNYVQGHETPO-UHFFFAOYSA-N,15612.0,"This molecule is a natural product found in Astragalus mongholicus, Pueraria montana var. lobata, and Astragalus membranaceus with data available.",CHEMBL3188858,,
+[C][C][O][C][=Branch1][C][=S][S-1],CCOC(=S)[S-],0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,ZOOODBUHSVUZEM-UHFFFAOYSA-M,,,,CCOC(=S)[S-],
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1],CCCCN(CCCC)C(=S)[S-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,SZRLKIKBPASKQH-UHFFFAOYSA-M,,,,CCCCN(CCCC)C(=S)[S-],
+[O][=C][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WCIBOXFOUGQLFC-UHFFFAOYSA-N,,,CHEMBL316004,,47504.0
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O-1],CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-],0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,CIDMSNSBQRPMCA-GRHHLOCNSA-L,,,,CC(C)(CO)C(O)C(=O)NCCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCCC(=O)[O-],
+[O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@H1][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,,1.0,,0.0,,0.0,,0.0,0.0,WWSWYXNVCBLWNZ-QIZQQNKQSA-N,5311100.0,"This molecule is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has a role as an antiglaucoma drug, an antihypertensive agent, a prostaglandin receptor agonist, a female contraceptive drug and an abortifacient. It is a prostaglandins Falpha, a hydroxy monocarboxylic acid and a member of (trifluoromethyl)benzenes.",CHEMBL1201379,,
+[C][O][C][=C][C][=C][Branch1][O][C][=C][C][=Branch1][C][=S][S][S][Ring1][=Branch1][C][=C][Ring1][N],COc1ccc(-c2cc(=S)ss2)cc1,0.0,0.0,,,,0.0,0.0,1.0,0.0,1.0,,0.0,KYLIZBIRMBGUOP-UHFFFAOYSA-N,2194.0,This molecule is a member of methoxybenzenes.,CHEMBL178862,,
+[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][O],O=C1CCC(=O)N1CO,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,AZVYYSCOCHRFKW-UHFFFAOYSA-N,,,CHEMBL2002077,,
+[N][C][=Branch1][C][=O][C@@H1][C][C@][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][P],NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WAAPEIZFCHNLKK-UFBFGSQYSA-N,,,CHEMBL84446,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,MEUQWHZOUDZXHH-UHFFFAOYSA-N,,,CHEMBL13178,,4265.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNTGIJLWHDPAFN-UHFFFAOYSA-N,,,CHEMBL3188886,,
+[C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],CC1=C(C=O)C(C)(C)CC=C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SGAWOGXMMPSZPB-UHFFFAOYSA-N,61041.0,This molecule is a monoterpenoid formally derived from beta-cyclocitral by dehydrogenation. It is functionally related to a beta-cyclocitral.,CHEMBL3183495,,
+[C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][O][C@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][Ring1][Branch2][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C],CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,0.0,1.0,,1.0,1.0,,,,,,1.0,1.0,USZYSDMBJDPRIF-SVEJIMAYSA-N,86289437.0,"This molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A.",CHEMBL502620,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)C(=O)CC(=O)C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YRAJNWYBUCUFBD-UHFFFAOYSA-N,,,CHEMBL3186481,,
+[C][C][C][C][C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O],CCCCC/C(=C/c1ccccc1)CO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,LIPHCKNQPJXUQF-KAMYIIQDSA-N,6076971.0,"cid is 6076971,compound_name is alpha-Amylcinnamyl alcohol,cid_paras is 6076971,Molecular_Weight is 204.31,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 6,Exact_Mass is 204.151415257,Monoisotopic_Mass is 204.151415257,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 178,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colourlesstoslightlyyellowliquid,lightfloralnote,Boiling_Point is 141.00to143.00°C.@5.00mmHg,Solubility is insolubleinwater,Density is 0.954-0.962",CHEMBL3182479,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-],0.0,,,,,,,,0.0,1.0,1.0,1.0,UIWFKZBONQGUDI-UHFFFAOYSA-M,,,CHEMBL3188011,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2],O=[N+]([O-])c1ccc(CBr)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VOLRSQPSJGXRNJ-UHFFFAOYSA-N,66011.0,This molecule is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.,CHEMBL174047,,
+[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O],CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,0.0,0.0,0.0,1.0,,,,1.0,1.0,1.0,0.0,1.0,GXJABQQUPOEUTA-RDJZCZTQSA-N,387447.0,"This molecule is a proteasome inhibitor and antineoplastic agent that is used in treatment of refractory multiple myeloma and certain lymphomas. This molecule is associated with a low rate of serum enzyme elevations during treatment and to rare instances of clinically apparent, acute liver injury.",CHEMBL325041,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WXZVAROIGSFCFJ-UHFFFAOYSA-N,27189.0,"This molecule is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes.",CHEMBL1877460,,
+[Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring1][#Branch2],Clc1cccc(C(Cl)(Cl)Cl)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DCUJJWWUNKIJPH-UHFFFAOYSA-N,16004.0,"This molecule appears as colorless crystals or off-white crystalline solid. (NTP, 1992)",CHEMBL1557091,,
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O],CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HEFNNWSXXWATRW-JTQLQIEISA-N,39912.0,This molecule is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen.,CHEMBL175,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CC(C)COC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GPSGZZSRFJXXBA-UHFFFAOYSA-N,,,CHEMBL3186449,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCOC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JSLBZIVMVVHMDJ-UHFFFAOYSA-N,11791594.0,"cid is 11791594,compound_name is CID 11791594,cid_paras is 11791594,Molecular_Weight is 250.08,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 249.0040544,Monoisotopic_Mass is 249.0040544,Topological_Polar_Surface_Area is 35.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 211,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182012,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O],CCOC(=O)C=CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XLYMOEINVGRTEX-UHFFFAOYSA-N,5354457.0,This molecule is a fatty acid ester.,CHEMBL3188441,,
+[C][C][N][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,0.0,0.0,,,,0.0,0.0,,,,1.0,,FYXWDSGGZAMYFZ-UHFFFAOYSA-N,5473758.0,This molecule is a cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has a role as a fluorochrome and an anthelminthic drug. It is a member of benzothiazoles and a benzothiazolium ion.,CHEMBL1185568,,
+[O][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,0.0,0.0,0.0,,,,,,0.0,,,1.0,YWFPGFJLYRKYJZ-UHFFFAOYSA-N,76716.0,This molecule is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol.,CHEMBL434829,,
+[N][#C][C][N][C][C][#N],N#CCNCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSRDNMMLQYNQQD-UHFFFAOYSA-N,69413.0,"These molecules is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a dinitrile, a secondary amino compound and an aliphatic nitrile. It is functionally related to an acetonitrile.",CHEMBL3186090,,
+[O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,0.0,,0.0,,1.0,1.0,,1.0,0.0,1.0,1.0,,SDDLEVPIDBLVHC-UHFFFAOYSA-N,232446.0,This molecule is a diarylmethane.,CHEMBL1231453,,
+[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][O],Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XGXOSJSGDNPEEF-NRFANRHFSA-N,18612709.0,"cid is 18612709,compound_name is N-(6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)pyridine-3-carboxamide,cid_paras is 18612709,Molecular_Weight is 397.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 397.15387487,Monoisotopic_Mass is 397.15387487,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 704,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL342285,,87508.0
+[C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][C],CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,0.0,QIWQQMZFTOCFGF-UHFFFAOYSA-N,,,CHEMBL522625,,182332.0
+[N][C][C][Branch1][N][C][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][C][C][C][Ring1][=N],NCC1(Cc2noc(=O)[nH]2)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,MOEZPHHJIZLEKX-UHFFFAOYSA-N,,,CHEMBL404384,,
+[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1],CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,0.0,0.0,0.0,,,0.0,,,0.0,0.0,1.0,,HGBGXSPIBLZGHS-SJCJKPOMSA-N,,,CHEMBL383706,,125119.0
+[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,UACOXBQBNWQWOK-UHFFFAOYSA-N,,,CHEMBL379866,,132278.0
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C@@H1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][=C],O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,RYSLZFOZDSIPHK-VOIUYBSRSA-N,18643463.0,"cid is 18643463,compound_name is 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid,cid_paras is 18643463,Molecular_Weight is 465.5,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 465.10462207,Monoisotopic_Mass is 465.10462207,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 685.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL442150,,13582.0
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SXONDGSPUVNZLO-UHFFFAOYSA-N,,,CHEMBL10413,,
+[C][C][O][C][=C][C][=C][C][Branch2][Ring2][C][C@][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C@@H1][Branch1][C][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)CC[C@@H](C)CC2)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HKVWLCPNTJYNBO-IVHGUIJPSA-N,,,CHEMBL2046864,,354149.0
+[C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NMFXTJQQOGRKAJ-UHFFFAOYSA-L,,,,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-],
+[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Cc1ccc(Br)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZBTMRBYMKUEVEU-UHFFFAOYSA-N,7805.0,"Crystals, clear pale yellow liquid. (NTP, 1992)",CHEMBL1377077,,
+[O][C][C][C][C][O],OCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WERYXYBDKMZEQL-UHFFFAOYSA-N,8064.0,"This molecule appears as odorless colorless liquid or solid (depending upon temperature). (USCG, 1999), This molecule is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16℃) with a high boiling point (230℃), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol.",CHEMBL171623,,
+[C][Branch1][#Branch2][C][C][O][C][C][C][O][Ring1][Ring1][C][O][C][C][C][O][Ring1][Ring1],C(CCOCC1CO1)COCC1CO1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,SHKUUQIDMUMQQK-UHFFFAOYSA-N,17046.0,"This molecule is a clear pale yellow liquid. (NTP, 1992)",CHEMBL1450123,,
+[C][C][C][C][=N][O],CCCC=NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGGVGTQEGGOZRN-UHFFFAOYSA-N,8069.0,This molecule appears as a liquid. Flash point 140 °F. Slightly less dense than water. Vapors heavier than air. Used to make plastics and rubber.,CHEMBL1729186,,
+[C][/C][=Branch1][#C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C/C(=N/NC(=O)c1ccncc1)C(=O)O,,,,,,,,0.0,,0.0,,,ZGGPNDKKJIWQJU-WDZFZDKYSA-N,5359563.0,This molecule is a monocarboxylic acid.,CHEMBL3187728,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O],COc1ccc2c(c1)CCCC2=O,,,,,,,,0.0,,0.0,,,MNALUTYMBUBKNX-UHFFFAOYSA-N,14112.0,This molecule is a member of tetralins.,CHEMBL1900603,,
+[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O],O=C1CC2(CCCC2)CC(=O)N1,,,,,,,,0.0,,0.0,,,YRTHJMQKDCXPAY-UHFFFAOYSA-N,,,CHEMBL3560272,,
+[C][C][C][C][C][N][Branch1][=Branch1][C][C][C][O][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,,,,,,,,0.0,,0.0,,,QNQZBKQEIFTHFZ-UHFFFAOYSA-N,60182.0,This molecule is an organic molecular entity.,CHEMBL206025,,125973.0
+[C][/C][=Branch1][Ring1][=N][\O][C@@H1][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][N][C@H1][Branch1][C][C][/C][Branch1][C][C][=N][/O],C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O,,,,,,,,0.0,,0.0,,,BPNZYADGDZPRTK-UDUYQYQQSA-N,9552071.0,This molecule is a ketoxime.,CHEMBL1615781,,
+[C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,,,,,,,,0.0,,0.0,,,MYCMTMIGRXJNSO-UHFFFAOYSA-N,70882.0,This molecule is a member of isoquinolines.,CHEMBL2105060,,
+[C][C][N+1][Branch1][Ring1][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,,,,,,,,0.0,,0.0,,,ZKCWITXZGWUJAV-UHFFFAOYSA-N,66248.0,This molecule is a diarylmethane.,CHEMBL2110788,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][=C],COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2,,,,,,,,0.0,,0.0,,,CMPAGYDKASJORH-YSSFQJQWSA-N,55331.0,The active metabolite of the prodrug [Moexipril].,CHEMBL1201405,,
+[C][C][S+1][Branch1][C][C][C][C].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZDVNJIBUDKGGGM-UHFFFAOYSA-N,,,CHEMBL3184474,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][O][C][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=C][C][=C][Ring2][Ring2][Branch1][O][Ring2][Ring2][#Branch2],CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1,,,,,,,,,,0.0,,,NGJJDHCBOKNREV-FQEVSTJZSA-N,196639.0,This molecule is an alpha-amino acid ester.,CHEMBL3560664,,
+[C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,1.0,,,0.0,1.0,,0.0,,,LECQXINNQGHJBM-UHFFFAOYSA-N,12184591.0,"cid is 12184591,compound_name is 1-Methyl-3-octylimidazolium bis(trifluoromethylsulfonyl)imide,cid_paras is 12184591,Molecular_Weight is 475.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 9,Exact_Mass is 475.10341754,Monoisotopic_Mass is 475.10341754,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 510,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3187100,,
+[Cl][Au][Branch1][C][Cl][Cl],Cl[Au](Cl)Cl,0.0,,0.0,,,1.0,,1.0,,1.0,,,RJHLTVSLYWWTEF-UHFFFAOYSA-K,26030.0,This molecule is a gold coordination entity.,,Cl[Au](Cl)Cl,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OC(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QUMXDOLUJCHOAY-UHFFFAOYSA-N,62341.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3184429,,
+[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O],Cc1ccc(S(=O)(=O)[O-])c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHZLVSBMXZSPNN-UHFFFAOYSA-M,,,,Cc1ccc(S(=O)(=O)[O-])c(C)c1,
+[O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VAJVDSVGBWFCLW-UHFFFAOYSA-N,31234.0,This molecule is a monocyclic arene.,CHEMBL1606391,,
+[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCCOC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,,1.0,0.0,RIKCMEDSBFQFAL-UHFFFAOYSA-N,14642.0,This molecule is a natural product found in Microbulbifer with data available.,CHEMBL117895,,
+[C][N][C][C][C@H1][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C@H1][Branch1][C][O][C][Ring2][Ring1][O],CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,0.0,,0.0,,,0.0,,,0.0,0.0,,0.0,BIIVYFLTOXDAOV-YVEFUNNKSA-N,5287969.0,"This molecule is a synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antirheumatic drug and an apoptosis inducer. It is a dihydroxyflavone, a hydroxypiperidine, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of an alvocidib(1+).",CHEMBL428690,,
+[C][N][C][=N][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][#Branch2],Cn1cnc2ncnc(N)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HCGHYQLFMPXSDU-UHFFFAOYSA-N,71593.0,This molecule is adenine substituted with a methyl group at position N-7. It has a role as a metabolite.,CHEMBL449346,,
+[N][C][=Branch1][C][=O][N][C][Branch1][C][O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C],NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,0.0,,1.0,,,0.0,,,,0.0,1.0,1.0,IZSFDUMVCVVWKW-UHFFFAOYSA-N,60712.0,"This molecule is a member of indoles, a member of ureas, a member of thiophenes and an organochlorine compound. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.",CHEMBL1097558,,218744.0
+[N][C][C][N][C][C][N][C][C][N][C][C][N],NCCNCCNCCNCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,FAGUFWYHJQFNRV-UHFFFAOYSA-N,8197.0,"This molecule appears as a viscous liquid. Slightly less dense than water. Vapors heavier than air. Corrosive to the eyes, skin, mouth, throat and stomach. Vapors irritate the eyes and corrosive to the upper respiratory tract. Vapors may irritate the eyes. Flash point 325 °F.",CHEMBL138297,,83863.0
+[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2],COc1ccc(Br)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BLZNSXFQRKVFRP-UHFFFAOYSA-N,,,CHEMBL3188545,,
+[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1c(Cl)c(Cl)cc(Cl)c1Cl,0.0,,,1.0,,0.0,,1.0,,0.0,1.0,,KEWNKZNZRIAIAK-UHFFFAOYSA-N,13636.0,"Leaflets (from ligroin) or light beige powder. (NTP, 1992)",CHEMBL1606550,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N],O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OVOJUAKDTOOXRF-UHFFFAOYSA-N,6959.0,"This molecule is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.",CHEMBL3303302,,
+[C][C][C][C][C][C][=C][C][C][C][Ring1][Branch1][=O],CCCCCC1=CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ILHZVKAXFCDFMT-UHFFFAOYSA-N,,,CHEMBL3183509,,
+[O][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][=C],O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AUHHYELHRWCWEZ-UHFFFAOYSA-N,8326.0,"This molecule appears as odorless needle-like crystals or white powder. (NTP, 1992)",CHEMBL1567912,,
+[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,0.0,1.0,0.0,,,0.0,1.0,1.0,1.0,,0.0,,HCLJOFJIQIJXHS-UHFFFAOYSA-N,28803.0,"This molecule is a pale yellow liquid. (NTP, 1992)",CHEMBL1492729,,
+[O][=C][O-1],O=C[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BDAGIHXWWSANSR-UHFFFAOYSA-M,283.0,This molecule is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid.,,O=C[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0.0,,0.0,,,,,,,,1.0,,FWLORMQUOWCQPO-UHFFFAOYSA-N,,,CHEMBL1180251,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2],CN(C)c1ccc(N=O)cc1,0.0,1.0,1.0,,1.0,0.0,,,1.0,1.0,0.0,1.0,CMEWLCATCRTSGF-UHFFFAOYSA-N,8749.0,This molecule appears as a dark green crystalline solid. Insoluble in water. Harmful if ingested.,CHEMBL1569493,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CC(C)(C)OC(=O)c1cccc(N)c1,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,YGIRNXMYJLWFLH-UHFFFAOYSA-N,2737408.0,This molecule is a benzoate ester.,CHEMBL3187046,,
+[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C],Cc1ccc2ccccc2c1C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNLZIZAQLLYXTC-UHFFFAOYSA-N,11317.0,"This molecule is a dark brown liquid. (NTP, 1992)",CHEMBL382541,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C],Cc1ccc([N+](=O)[O-])cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HFZKOYWDLDYELC-UHFFFAOYSA-N,7440.0,"This molecule appears as yellow prisms or yellow crystalline solid. (NTP, 1992)",CHEMBL1413373,,264549.0
+[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C],Cc1cccc([N+](=O)[O-])c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVHAWXWFPBPFOS-UHFFFAOYSA-N,6739.0,"This molecule is a yellow liquid. (NTP, 1992)",CHEMBL1596825,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2],Cc1ccc([N+](=O)[O-])c(C)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BBUPBICWUURTNP-UHFFFAOYSA-N,6991.0,"This molecule is a light yellow to amber liquid. (NTP, 1992)",CHEMBL3182934,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Cc1cccc(C)c1[N+](=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDFQKJQEWGVKCQ-UHFFFAOYSA-N,6672.0,"This molecule is a clear yellow liquid. (NTP, 1992)",CHEMBL1609131,,314291.0
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],Cc1ccc(C)c([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BSFHJMGROOFSRA-UHFFFAOYSA-N,6974.0,"This molecule is a clear pale yellow to amber liquid. (NTP, 1992)",CHEMBL1527339,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],Cc1cc(C)cc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYFNZOKBMZKTSC-UHFFFAOYSA-N,7426.0,"This molecule appears as needles or yellow crystalline solid. (NTP, 1992)",CHEMBL1482629,,
+[C][C][O][Si][Branch1][Ring1][C][C][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CC)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DENFJSAFJTVPJR-UHFFFAOYSA-N,,,CHEMBL3186874,,
+[C][C][O][C][=C][C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=N][C][Branch1][Ring1][C][C][=N][Ring1][#C],CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FGIWFCGDPUIBEZ-UHFFFAOYSA-N,37995.0,This molecule is an organic thiophosphate.,CHEMBL1316772,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,JISACBWYRJHSMG-UHFFFAOYSA-N,5859.0,This molecule is a crystalline powder. Very toxic. Cholinesterase inhibitor. Restricted use as insecticide.,CHEMBL1525287,,
+[C][C][C][=O],CCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBBJYMSMWIIQGU-UHFFFAOYSA-N,527.0,"This molecule appears as a clear colorless liquid with an overpowering fruity-like odor. Less dense than water. Flash point 15 °F. Vapors are heavier than air., This molecule is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals., This molecule is used in the manufacture of plastics, in the synthesis of rubber chemicals, and as a disinfectant and preservative. Limited information is available on the health effects of propionaldehyde. No information is available on the acute (short-term), chronic (long-term), reproductive, developmental or carcinogenic effects of propionaldehyde in humans. Animal studies have reported that exposure to high levels of propionaldehyde, via inhalation, results in anesthesia and liver damage, and intraperitoneal exposure results in increased blood pressure. EPA has not classified propionaldehyde for carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Perilla frutescens var. frutescens, and other organisms with data available.",CHEMBL275626,,5816.0
+[O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O],O=C(O)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OFOBLEOULBTSOW-UHFFFAOYSA-N,867.0,"This molecule appears as white crystals or crystalline powder. Sublimes in vacuum. (NTP, 1992)",CHEMBL7942,,
+[C][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C][C][C@@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][Ring2][Ring1][=Branch1],COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BLGXFZZNTVWLAY-DIRVCLHFSA-N,643606.0,This molecule is a methyl 17-hydroxy-20xi-yohimban-16-carboxylate.,CHEMBL10347,,2429.0
+[C][C][=Branch1][C][=O][C][=Branch1][C][=O][O],CC(=O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LCTONWCANYUPML-UHFFFAOYSA-N,1060.0,This molecule is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It is functionally related to a propionic acid. It is a conjugate acid of a pyruvate.,CHEMBL1162144,,
+[C][C][Branch1][C][C][Branch1][C][O][C@H1][C@@H1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C@H1][O][C][=Branch1][C][=O][C@@][O][C@@H1][Ring1][Ring1][C][C@][Ring1][=C][Branch1][C][O][C@@][Ring1][O][Ring1][#Branch1][C],CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RYEFFICCPKWYML-QCGISDTRSA-N,442291.0,"This molecule is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone, a diol and a picrotoxane sesquiterpenoid. It is functionally related to a picrotoxinin.",CHEMBL478523,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,WQEPLUUGTLDZJY-UHFFFAOYSA-N,13849.0,"This molecule is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, a human blood serum metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate.",CHEMBL460025,,
+[C][O][C@][C][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][N][Branch1][C][C][C@@H1][Ring2][Ring1][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][Ring2][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSEXMKHXIOCEJA-FVFQAYNVSA-N,34040.0,This molecule is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.,CHEMBL1372950,,
+[N][C][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RLAWWYSOJDYHDC-BZSNNMDCSA-N,5362119.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor widely used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury that can be severe and even fatal.,CHEMBL1237,,
+[C][C][C][C][C][=Branch1][C][=O][O],CCCCC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NQPDZGIKBAWPEJ-UHFFFAOYSA-N,7991.0,This molecule appears as a colorless liquid with a penetrating unpleasant odor. Density 0.94 g / cm3. Freezing point -93.2 °F (-34 °C). Boiling point 365.7 °F (185.4 °C). Flash point 192 °F (88.9 °C). Corrosive to metals and tissue.,CHEMBL268736,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WLJVXDMOQOGPHL-UHFFFAOYSA-N,999.0,"This molecule is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It is functionally related to an acetic acid. It is a conjugate acid of a phenylacetate.",CHEMBL1044,,
+[C][O][/N][=C][Branch2][Ring2][#Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][N][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HVFLCNVBZFFHBT-ZKDACBOMSA-O,5491295.0,This molecule is the conjugate acid of cefepime. It is a conjugate acid of a cefepime.,CHEMBL388266,,
+[O][=C][Branch1][C][O][/C][=C][/C][=C][NH1][C][=N][Ring1][Branch1],O=C(O)/C=C/c1c[nH]cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LOIYMIARKYCTBW-OWOJBTEDSA-N,736715.0,"This molecule is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has a role as a chromophore and a human metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of imidazoles. It is a conjugate acid of a urocanate.",CHEMBL1236602,,
+[C][Si][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,0.0,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,FQKUGOMFVDPBIZ-UHFFFAOYSA-N,73675.0,"These molecules is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monofluorobenzenes, a member of triazoles, an organosilicon compound, a conazole fungicide and a triazole fungicide.",CHEMBL1900522,,
+[N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],NNC(=O)c1cccnc1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KFUSANSHCADHNJ-UHFFFAOYSA-N,,,CHEMBL124495,,
+[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PVNIIMVLHYAWGP-UHFFFAOYSA-N,938.0,"This molecule is an odorless white crystalline powder with a feebly acid taste. pH (saturated aqueous solution) 2.7. pH (1.3% solution) 3-3.5. (NTP, 1992)",CHEMBL573,,
+[O][=N+1][Branch1][C][O-1][O-1].[Na+1],O=[N+]([O-])[O-].[Na+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VWDWKYIASSYTQR-UHFFFAOYSA-N,24268.0,"This molecule appears as a white crystalline solid. Noncombustible but accelerates the burning of combustible materials. If large quantities are involved in fire or the combustible material is finely divided an explosion may result. May explode under prolonged exposure to heat or fire. Toxic oxides of nitrogen are produced in fires. Used in solid propellants, explosives, fertilizers, and for many other uses.",CHEMBL1644698,,
+[C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][O][C][C],CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,,,YFNCATAIYKQPOO-UHFFFAOYSA-N,3032792.0,This molecule appears as colorless crystals. Non corrosive.,CHEMBL2103777,,
+[O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],O=C(O)CN(CC(=O)O)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MGFYIUFZLHCRTH-UHFFFAOYSA-N,8758.0,"This molecule is an odorless white solid. Sinks in and mixes with water. (USCG, 1999)",CHEMBL1234848,,
+[N][#C][C][C][C][Branch1][C][Br][Branch1][Ring1][C][#N][C][Br],N#CCCC(Br)(C#N)CBr,0.0,,0.0,,0.0,0.0,,,0.0,1.0,,0.0,DHVLDKHFGIVEIP-UHFFFAOYSA-N,61948.0,"Crystals with a pungent odor. Insoluble in water. Used as a preservative in latex paint, adhesives, etc.",CHEMBL3188084,,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VKOUCJUTMGHNOR-UHFFFAOYSA-N,67174.0,This molecule is a bisphenol.,CHEMBL1325931,,
+[C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C@@H1][Ring2][Ring2][S][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][O][C],CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WBPYTXDJUQJLPQ-GSDFIKGFSA-N,,,,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,
+[O][=C][Branch1][C][O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Branch2][=O],O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XBHBWNFJWIASRO-UHFFFAOYSA-N,56208.0,This molecule is a member of quinolines.,CHEMBL37858,,
+[O][=C][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ALLWOAVDORUJLA-UHFFFAOYSA-N,5042.0,This molecule is a secondary carboxamide.,CHEMBL1697771,,
+[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][Branch1][C][C][O],Cc1ncc([N+](=O)[O-])n1CC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KPQZUUQMTUIKBP-UHFFFAOYSA-N,71815.0,"These molecules is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It has a role as an epitope. It is a C-nitro compound, a member of imidazoles and a secondary alcohol.",CHEMBL498847,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][Ring2][Ring1][=Branch1],CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FHFYDNQZQSQIAI-UHFFFAOYSA-N,51081.0,"This molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.",CHEMBL267648,,
+[C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][N][C][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][S][Ring1][=N],CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,,,,,,,,0.0,,0.0,,,ULSDMUVEXKOYBU-ZDUSSCGKSA-N,60857.0,"This molecule is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is a member of tryptamines and an oxazolidinone. It is functionally related to a N,N-dimethyltryptamine.",CHEMBL1185,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1,1.0,1.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UJVLDDZCTMKXJK-WNHSNXHDSA-N,13789.0,This molecule is a steroid lactone.,CHEMBL1463345,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CC(C)NCC(O)COc1cccc2[nH]ccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZQKKSLKJUAGIC-UHFFFAOYSA-N,4828.0,This molecule is a nonselective beta adrenergic receptor blocker that is widely used for the therapy of hypertension and angina pectoris. This molecule has yet to be convincingly associated with clinically apparent liver injury.,CHEMBL500,,
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,,0.0,0.0,,0.0,0.0,,,,,,YVUQSNJEYSNKRX-UHFFFAOYSA-N,16362.0,This molecule is a conventional antipsychotic used largely in the therapy of Tourette syndrome. This molecule therapy has not been associated with serum aminotransferase elevations nor with cases of clinically apparent acute liver injury.,CHEMBL1423,,
+[C][C][=C][Branch2][Ring1][=N][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O],CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,,,,,,,,0.0,,0.0,,,MBWXNTAXLNYFJB-NKFFZRIASA-N,5284607.0,"This molecule is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a cofactor, a plant metabolite and a human metabolite. It is a vitamin K and a member of phylloquinones.",CHEMBL1550,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PBMSWVPMRUJMPE-UHFFFAOYSA-N,4806.0,"This molecule is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It is functionally related to a phthalic acid.",CHEMBL1524273,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][C][C][C][C][N][Branch1][C][C][C@@H1][Ring1][#Branch1][N][Ring1][O][C],CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PIJVFDBKTWXHHD-HIFRSBDPSA-N,5983.0,"This molecule is a white, odorless, microcrystalline powder. Used as a cholinergic (anticholinesterase) agent and as a veterinary medication. (EPA, 1998)",CHEMBL94,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][Branch1][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][#C][N][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C@@H1][Ring1][=C][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][#C][N][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OWWLUIWOFHMHOQ-XGHATYIMSA-N,50192.0,This molecule is a steroid ester.,CHEMBL1201206,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N][Ring2][Ring1][Ring2],CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JOHZPMXAZQZXHR-UHFFFAOYSA-N,4831.0,"This molecule is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid substituted at position 2 by a piperazin-1-yl group and at position 8 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a N-arylpiperazine, a pyridopyrimidine and a quinolone antibiotic.",CHEMBL30116,,
+[C][=C][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2],C=Cc1cccc(CCl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,HMDQPBSDHHTRNI-UHFFFAOYSA-N,,,CHEMBL3183735,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][S][C][C],CCOP(=O)(OCC)SCCSCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GRPRVIYRYGLIJU-UHFFFAOYSA-N,24723.0,This molecule is an organothiophosphorus compound.,CHEMBL1900921,,
+[C][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],C=Cc1ccc(C(C)(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QEDJMOONZLUIMC-UHFFFAOYSA-N,,,CHEMBL3183165,,
+[C][C][C][C][N],CCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HQABUPZFAYXKJW-UHFFFAOYSA-N,8007.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 10 °F. Less dense (6.2 lb / gal) than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.,CHEMBL13968,,
+[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,GBIHOLCMZGAKNG-CGAIIQECSA-N,12797557.0,"This molecule is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is functionally related to a 2-(4-hydroxyphenyl)-3-methylbutyric acid.",CHEMBL3181953,,
+[N][#C][C][C][#N],N#CCC#N,0.0,1.0,,,0.0,0.0,,0.0,0.0,1.0,,,CUONGYYJJVDODC-UHFFFAOYSA-N,8010.0,"This molecule appears as a white-colored crystalline solid. Denser than water and soluble in water. Toxic by ingestion and may severely irritate skin and eyes. May polymerize violently if exposed to temperatures above 266 °F. Used to make other chemicals., This molecule is a dinitrile that is methane substituted by two cyano groups. It is a dinitrile and an aliphatic nitrile., This molecule is a chemical compound of cyanide.",CHEMBL3187514,,
+[C][C][N][C][C],CCNCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPNMFZURTQLUMO-UHFFFAOYSA-N,8021.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Density 5.9 lb / gal. Flash point -15 °F. A respiratory irritant. Corrosive to the eyes and skin. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL1189,,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,0.0,0.0,1.0,,1.0,1.0,,1.0,1.0,0.0,1.0,1.0,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961.0,"This molecule is a 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen, a plant metabolite, a geroprotector and a human urinary metabolite. It is a conjugate acid of a genistein(1-)., An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines.  Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode.  Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women.    Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin., This molecule is a soy-derived isoflavone and phytoestrogen with antineoplastic activity. This molecule binds to and inhibits protein-tyrosine kinase, thereby disrupting signal transduction and inducing cell differentiation.  This agent also inhibits topoisomerase-II, leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest.  This molecule exhibits antioxidant, antiangiogenic, and immunosuppressive activities. (NCI04), This molecule is a natural product found in Pterocarpus indicus, Ficus septica, and other organisms with data available., This molecule is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. This molecule is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. This molecule also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. This molecule exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). This molecule rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. This molecule directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease.  (A3190).",CHEMBL44,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CCCCCCCCCC(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNXNKTMIVROLTK-UHFFFAOYSA-N,,,CHEMBL3184590,,
+[C][=C][C][=Branch1][C][=O][O-1].[C][=C][C][=Branch1][C][=O][O-1].[Zn+2],C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2],0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,XKMZOFXGLBYJLS-UHFFFAOYSA-L,,,CHEMBL3184669,,
+[N][C][=N][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=S][NH1][Ring1][#Branch2],Nc1nc2nc[nH]c2c(=S)[nH]1,0.0,0.0,1.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,WYWHKKSPHMUBEB-UHFFFAOYSA-N,2723601.0,"This molecule appears as odorless or almost odorless pale yellow crystalline powder. (NTP, 1992)",CHEMBL727,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][N][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][Branch1],CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AMGKHLVPQHMHGQ-ZYHUDNBSSA-N,115817.0,This molecule is an alpha-amino acid ester.,CHEMBL2365673,,
+[C][C][Branch1][C][C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][C@][Ring1][Branch2][C][C][C@H1][Ring1][=N][C][Ring1][Branch1],CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CQUAYTJDLQBXCQ-NHYWBVRUSA-N,11127402.0,"This molecule is a natural product found in Lantana camara, Alpinia latilabris, and other organisms with data available.",CHEMBL3183415,,
+[C][C][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CC(CCO)CCCC(C)(C)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,FPCCDPXRNNVUOM-UHFFFAOYSA-N,249494.0,This molecule is an aliphatic alcohol.,CHEMBL3187980,,
+[N][C][=N][C][=C][Branch1][#C][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][NH1][Ring1][P],Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRSCQMHQWWYFCW-UHFFFAOYSA-N,135398740.0,"This molecule is a potent inhibitor of the Herpesvirus family including cytomegalovirus. Ganciclovir is used to treat complications from AIDS-associated cytomegalovirus infections., This molecule is a Cytomegalovirus Nucleoside Analog DNA Polymerase Inhibitor and Nucleoside Analog Antiviral. The mechanism of action of ganciclovir is as a DNA Polymerase Inhibitor., This molecule is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. This molecule is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It is functionally related to a guanine., This molecule is a synthetic guanine derivative with antiviral activity.  As the active metabolite of ganciclovir, ganciclovir-5-triphosphate (ganciclovir-TP) appears to inhibit viral DNA synthesis by competitive inhibition of viral DNA polymerases and incorporation into viral DNA, resulting in eventual termination of viral DNA elongation., This molecule is a natural product found in Acremonium persicinum and Homo sapiens with data available.",CHEMBL182,,
+[C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N],CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,GFBKORZTTCHDGY-UHFFFAOYSA-N,5454.0,"This molecule is a thioxanthene derivative and a dopamine antagonist with antipsychotic property. This molecule blocks postsynaptic dopamine receptors in the mesolimbic system and medullary chemoreceptor trigger zone, thereby decreasing dopamine activity leading to decreased stimulation of the vomiting center and psychotic effects, such as hallucinations and delusions. In addition, this agent blocks the D2 somatodendritic autoreceptor, thereby increasing dopamine turnover. This molecule possesses weak affinity for the histamine H1 and alpha-adrenergic receptors.",,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,
+[C][C][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N],Cc1cc(N)n(-c2ccccc2)n1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FMKMKBLHMONXJM-UHFFFAOYSA-N,,,CHEMBL1604278,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,LTHJXDSHSVNJKG-UHFFFAOYSA-N,,,CHEMBL3184138,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,,,XGALLCVXEZPNRQ-UHFFFAOYSA-N,123631.0,This molecule is a selective tyrosine kinase receptor inhibitor used in the therapy of non-small cell lung cancer. This molecule therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.,CHEMBL939,,
+[C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C],COc1ccc(CN2CCNCC2)c(OC)c1OC,,,,,,,,0.0,,0.0,,,UHWVSEOVJBQKBE-UHFFFAOYSA-N,21109.0,This molecule is an aromatic amine.,CHEMBL203266,,
+[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GECHUMIMRBOMGK-UHFFFAOYSA-N,5336.0,"This molecule appears as odorless or almost odorless white or yellowish-white crystalline powder. Very slightly bitter taste. Aqueous solution is neutral. (NTP, 1992)",CHEMBL700,,
+[C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring1][S],Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLKIGFTWXXRPMT-UHFFFAOYSA-N,5329.0,"Crystals or white powder. (NTP, 1992)",CHEMBL443,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=N][C][C][Ring1][O],COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GVXBHSBKKJRBMS-UHFFFAOYSA-N,68713.0,This molecule is a member of beta-carbolines.,CHEMBL1619017,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S],CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1,0.0,0.0,,1.0,,0.0,0.0,0.0,,0.0,,0.0,IKHKJYWPWWBSFZ-UHFFFAOYSA-M,,,,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCOC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,QFOHBWFCKVYLES-UHFFFAOYSA-N,7184.0,"This molecule appears as odorless white crystals or crystalline powder. Tasteless, but numbs the tongue. Aqueous solutions slightly acidic to litmus. (NTP, 1992)",CHEMBL459008,,
+[C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,OWZPCEFYPSAJFR-UHFFFAOYSA-N,6950.0,"This molecule appears as orange-brown viscous liquid or orange-brown solid. Orange crystals when pure. Has a pungent odor. Used as a plant growth regulator; insecticide and herbicide. (EPA, 1998)",CHEMBL1892987,,
+[C][C][C][C][Cl],CCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VFWCMGCRMGJXDK-UHFFFAOYSA-N,8005.0,This molecule appears as a water white liquid with a sharp odor. Flash point 20 °F. Boiling point 77-78 °C (173 °F). Density 7.5 lb / gal. Slightly soluble in water. Vapors are heavier than air. Used in the manufacture of a variety of organic chemicals.,CHEMBL47259,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,IRIAEXORFWYRCZ-UHFFFAOYSA-N,2347.0,This molecule appears as a clear colorless liquid with a mild odor. Primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways.,CHEMBL1450327,,273954.0
+[C][C][C][C@@H1][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][N],CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,1.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,VOVIALXJUBGFJZ-VXKMTNQYSA-N,40000.0,This molecule is a 21-hydroxy steroid.,CHEMBL2110662,,
+[O][C][C][Br],OCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LDLCZOVUSADOIV-UHFFFAOYSA-N,10898.0,"This molecule is a colorless to dark brown liquid. Sweet burning taste. (NTP, 1992)",CHEMBL468583,,
+[O][=C][Branch1][C][O-1][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C([O-])CCCOc1ccc(Cl)cc1Cl,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIVXMZJTEQBPQO-UHFFFAOYSA-M,3636092.0,"This molecule is a monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a conjugate base of a 2,4-DB.",,O=C([O-])CCCOc1ccc(Cl)cc1Cl,
+[C][C][C][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C][C],CCCCC/C=C\C=C\C(=O)OCC,0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,,OPCRGEVPIBLWAY-QNRZBPGKSA-N,5281162.0,"This molecule is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has a role as a plant metabolite, a flavouring agent, a fragrance and a kairomone. It is functionally related to a (2E,4E)-deca-2,4-dienoic acid.",CHEMBL2229606,,
+[C][C][C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCCCC[n+]1ccccc1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LTMWUXUUPSUBPP-UHFFFAOYSA-N,,,CHEMBL3186395,,
+[Cl][C][=N][N][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Clc1nnc(Cl)c2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,ODCNAEMHGMYADO-UHFFFAOYSA-N,,,CHEMBL3185198,,
+[C][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][Cl],Cc1cc(O)c(Cl)c(C)c1Cl,0.0,,0.0,,,0.0,0.0,,0.0,,1.0,,IYOLBFFHPZOQGW-UHFFFAOYSA-N,,,CHEMBL2104302,,
+[C][C][Branch1][C][C][C][C][C][O],CC(C)CCCO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PCWGTDULNUVNBN-UHFFFAOYSA-N,12296.0,"This molecule is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis vinifera, Zanthoxylum schinifolium, and other organisms with data available.",CHEMBL2260955,,
+[C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CC/C=C/CCCCCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YJINQJFQLQIYHX-SNAWJCMRSA-N,5367650.0,This molecule is a carboxylic ester.,CHEMBL3182789,,
+[C][/C][=C][/C][/C][=C][\C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],C/C=C/C/C=C\CCCCCCCCOC(C)=O,0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,0.0,0.0,ZZGJZGSVLNSDPG-FDTUMDBZSA-N,5365642.0,This molecule is a carboxylic ester.,CHEMBL3183149,,
+[C][/C][=C][/C][=C][/C][C][C][C][C][C][C][O],C/C=C/C=C/CCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,CSWBSLXBXRFNST-MQQKCMAXSA-N,1787910.0,This molecule is a natural product found in Cydia pomonella with data available.,CHEMBL3187120,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCCCCOC(=O)C=C,0.0,1.0,0.0,,0.0,0.0,1.0,1.0,1.0,,0.0,,JHWGFJBTMHEZME-UHFFFAOYSA-N,,,CHEMBL3182145,,
+[O][=N+1][Branch1][C][O-1][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],O=[N+]([O-])/C=C/c1ccccc1,0.0,,,,0.0,0.0,,,1.0,,,1.0,PIAOLBVUVDXHHL-VOTSOKGWSA-N,5284459.0,"This molecule appears as yellow prisms (from ethanol) or yellow crystalline solid. (NTP, 1992)",CHEMBL230156,,143140.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Branch2][C][=N][C][C][S][Ring1][Branch1][=C][Ring2][Ring1][C][C][C][Branch1][C][C][C],COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIJZJEYQBAAWRJ-UHFFFAOYSA-N,91776.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL1886222,,
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IQQRAVYLUAZUGX-UHFFFAOYSA-N,2734162.0,This molecule is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl.,CHEMBL1198608,,225056.0
+[C][C][C][C][C][C][I],CCCCCCI,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ANOOTOPTCJRUPK-UHFFFAOYSA-N,,,CHEMBL3188734,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1cccc2c1cc1ccc3cccc4ccc2c1c34,0.0,1.0,1.0,0.0,0.0,,1.0,1.0,0.0,1.0,,1.0,PYVWGNPFWVQISD-UHFFFAOYSA-N,,,CHEMBL3181846,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKOTZBXSNOGCIF-UHFFFAOYSA-N,,,CHEMBL3183401,,
+[C][C][O][P][=Branch1][C][=S][Branch2][Ring1][Ring2][O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][O][C][Branch1][C][C][C],CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AWYOMXWDGWUJHS-UHFFFAOYSA-N,93516.0,This molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is functionally related to a 2-tert-butylpyrimidin-5-ol.,CHEMBL3186920,,
+[C][C][O][C][=Branch1][C][=O][C][S],CCOC(=O)CS,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,PVBRSNZAOAJRKO-UHFFFAOYSA-N,,,CHEMBL3181965,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0.0,0.0,,,,,0.0,0.0,0.0,0.0,,,WWJZWCUNLNYYAU-UHFFFAOYSA-N,5392.0,"This molecule appears as white crystalline solid or liquid (above 87 °F). Used as an insecticide. Technical grade is a viscous brown liquid. (NIOSH, 2022)",CHEMBL1355821,,
+[C][C][C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QFAUKQKOJVLHEL-UHFFFAOYSA-M,,,CHEMBL3187080,,
+[C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O],CCCOC(=O)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ILVGAIQLOCKNQA-UHFFFAOYSA-N,92821.0,"CID is 92821,compound_name is Propyl lactate,cid_paras is 92821,Molecular_Weight is 132.16,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 132.078644241,Monoisotopic_Mass is 132.078644241,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 90.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182762,,
+[C][C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O],CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NSOXQYCFHDMMGV-UHFFFAOYSA-N,7615.0,This molecule is an amino alcohol.,CHEMBL1573178,,
+[C][C][C][C][C][C][C][Branch1][Ring1][C][=O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCC(C=O)=Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GUUHFMWKWLOQMM-UHFFFAOYSA-N,7585.0,This molecule is a natural product found in Plectranthus glabratus and Solanum lycopersicum with data available.,CHEMBL3183766,,
+[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][C],c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,XJKSTNDFUHDPQJ-UHFFFAOYSA-N,7115.0,"This molecule appears as white or light-yellow needles or leaves. mp: 212-213 °C, bp 376 °C. Density: 1.23 g/cm3. Insoluble in water. Soluble in hot benzene. Very soluble in hot ethyl alcohol. Usually shipped as a solid mixture with its isomers o-terphenyl and m-terphenyl that is used as a heat-transfer fluid.",CHEMBL491582,,
+[O][C][Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OGAKLTJNUQRZJU-UHFFFAOYSA-N,3055.0,"This molecule is a tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has a role as an antiemetic. It is a member of piperidines, a tertiary alcohol and a member of benzenes.",CHEMBL936,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][C][C][C][#N],CC(C)(C#N)/N=N/C(C)(C)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OZAIFHULBGXAKX-VAWYXSNFSA-N,6547.0,"Insoluble in water and denser than water. Moderately toxic by ingestion. Readily ignited by sparks or flames. Burns intensely and persistently. Toxic oxides of nitrogen produced during combustion. Used as a catalyst, in vinyl polymerizations and a blowing agent for plastics.",CHEMBL1886625,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UUEDINPOVKWVAZ-UHFFFAOYSA-N,,,CHEMBL3188536,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Branch1][C][O][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMWRRFHBXARRRT-UHFFFAOYSA-N,,,CHEMBL1879803,,
+[C][C][/C][=C][\C][#N],CC/C=C\C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ISBHMJZRKAFTGE-ARJAWSKDSA-N,5364360.0,"This molecule is a clear yellow liquid. (NTP, 1992)",CHEMBL3185899,,
+[C][C][Branch1][C][C][S],CC(C)S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KJRCEJOSASVSRA-UHFFFAOYSA-N,6364.0,"This molecule is a white liquid with a strong skunk-like odor. (USCG, 1999)",CHEMBL1897156,,
+[C][C][Branch1][C][C][O][C][C][C][O][Ring1][Ring1],CC(C)OCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,NWLUZGJDEZBBRH-UHFFFAOYSA-N,19920.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL1487011,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)OC(=O)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SSMBXPJYHMZLOJ-UHFFFAOYSA-N,62553.0,"This molecule is a clear pale yellow liquid. (NTP, 1992)",CHEMBL1449867,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,JHJOOSLFWRRSGU-UHFFFAOYSA-N,9298.0,"This molecule is a white to light-tan crystalline solid. Mp: 41 °C, Density :1.49 g cm-3 at 25 °C. Biocidal (toxic to all animal life in differing degrees) by its action as a cholinesterase inhibitor. Used as an insecticide. Degrades readily in the environment by hydrolysis and oxidation.",CHEMBL1871418,,
+[C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CC(C)Nc1ccc(Nc2ccccc2)cc1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,,1.0,OUBMGJOQLXMSNT-UHFFFAOYSA-N,7573.0,"This molecule appears as dark gray to black flakes or brown-black small chip-like solid with an aromatic odor. (NTP, 1992)",CHEMBL1449018,,
+[F][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,0.0,,1.0,1.0,WRPIRSINYZBGPK-UHFFFAOYSA-N,3391107.0,"This molecule is a member of the class of quinolines carrying two chloro substituents at positions 5 and 7 together with a 4-fluorophenoxy substituent at position 4. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is an aromatic ether, a member of quinolines, an organochlorine compound and a member of monofluorobenzenes.",CHEMBL1869863,,
+[C][O][P][Branch1][Ring1][O][C][O][C],COP(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CYTQBVOFDCPGCX-UHFFFAOYSA-N,8472.0,This molecule appears as a clear colorless liquid with a strong foul odor. Flash point 99 °F. Denser than water and insoluble in water. Vapors heavier than air. Used to make other chemicals.,CHEMBL3186364,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N],CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,,,1.0,,WMVJWKURWRGJCI-UHFFFAOYSA-N,,,CHEMBL1890694,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O],Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDTXQHVBLWYPHS-UHFFFAOYSA-N,8458.0,This molecule is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.,CHEMBL3183957,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2],CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,1.0,0.0,JYCQQPHGFMYQCF-UHFFFAOYSA-N,5590.0,"This molecule is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-(2,4,4-trimethylpentan-3-yl)phenyl ether. It has a role as a nonionic surfactant.",CHEMBL39763,,
+[O][C][C][O][C@H1][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,MLTFKRFUQNLDIU-CBQIKETKSA-N,,,CHEMBL3188289,,
+[O][=C][N-1][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O],O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,,,,,,,,0.0,,0.0,,,LEHOTFFKMJEONL-UHFFFAOYSA-M,135459889.0,"This molecule is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate.",,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,
+[C][C][C][C][C][C][C][C][C][C][O][Ring1][Ring1],CCCCCCCCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AAMHBRRZYSORSH-UHFFFAOYSA-N,16993.0,"This molecule is a clear colorless mobile liquid with a ethereal odor. (NTP, 1992)",CHEMBL1422466,,
+[C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][Branch1][C][C][C],CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0.0,0.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,NITYDPDXAAFEIT-DYVFJYSZSA-N,132519.0,"This molecule is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid.",CHEMBL19611,,
+[C][Se][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O],C[Se]CC[C@H](N)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RJFAYQIBOAGBLC-BYPYZUCNSA-N,53262363.0,This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a L-selenomethionine.,CHEMBL113178,,
+[O][=C][Branch2][Ring1][=Branch1][O][C@@H1][C][C@@H1][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][C][Ring1][#Branch1][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C(O[C@@H]1C[C@@H]2C[C@@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,UKTAZPQNNNJVKR-YXSUXZIUSA-N,,,CHEMBL1237118,,
+[C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][=C][Ring1][P],CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,,NQHNLNLJPDMBFN-UHFFFAOYSA-O,72093.0,This molecule is a member of benzamides.,CHEMBL1433361,,
+[O][C@@H1][C@H1][Branch1][C][O][C][N][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][Ring1][#Branch1],O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FXUAIOOAOAVCGD-WCTZXXKLSA-N,51683.0,"This molecule is an indolizidine alkaloid isolated from the plant Swainsona canescens with three hydroxy substituents at positions 1, 2 and 8. It has a role as an antineoplastic agent, an immunological adjuvant, an EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor and a plant metabolite.",CHEMBL371197,,
+[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C][=Branch1][C][=O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,,,,,,,,1.0,,0.0,,,FBRAWBYQGRLCEK-AVVSTMBFSA-N,71386.0,This molecule is an organic molecular entity.,CHEMBL577673,,206291.0
+[C][=C][C][C@@H1][C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C],C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.0,0.0,0.0,,0.0,0.0,,,,,1.0,0.0,QJJXYPPXXYFBGM-KVDYWLTISA-N,23581796.0,"cid is 23581796,compound_name is (1R,9S,12S,13R,14R,17R,18Z,21R,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone,cid_paras is 23581796,Molecular_Weight is 804.0,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 7,Exact_Mass is 803.48197664,Monoisotopic_Mass is 803.48197664,Topological_Polar_Surface_Area is 178,""Unit"":""Ų"",Heavy_Atom_Count is 57,Formal_Charge is 0,Complexity is 1480.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 14,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1518873,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O],Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UDMBCSSLTHHNCD-KQYNXXCUSA-N,6083.0,"This molecule is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).",CHEMBL752,,
+[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLGMSAOQDHLCOS-UHFFFAOYSA-N,17434.0,"This molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.",CHEMBL1417951,,
+[C][C][/C][=C][\C][C][/C][=C][/C][O],CC/C=C\CC/C=C/CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AMXYRHBJZOVHOL-ODYTWBPASA-N,5362833.0,"This molecule is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.",CHEMBL3186514,,
+[C][=C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][O],C=C(C)CCC[C@H](C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JGQFVRIQXUFPAH-JTQLQIEISA-N,,,CHEMBL3182701,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCCCCCCCC1CCC(=O)O1,1.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WGPCZPLRVAWXPW-UHFFFAOYSA-N,16821.0,"This molecule is a natural product found in Nothomyrmecia macrops, Polygala senega, and other organisms with data available.",CHEMBL195215,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,BTJXBZZBBNNTOV-UHFFFAOYSA-N,31353.0,This molecule is a monoterpenoid.,CHEMBL3185292,,
+[C][C][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2],CC1CCc2nccnc21,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YZEFQPIMXZVPKP-UHFFFAOYSA-N,32065.0,This molecule is a member of pyrazines.,CHEMBL3188160,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][Ring1][Ring1],CCCCCCCCCCCCCCC1CO1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSZTYVZOIUIIGA-UHFFFAOYSA-N,23741.0,"This molecule appears as white waxy solid or clear colorless liquid. Faint pleasant odor. (NTP, 1992)",CHEMBL1606644,,
+[C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Ring1][O],CC1CCC(C(C)(C)S)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RVOKNSFEAOYULQ-UHFFFAOYSA-N,61982.0,This molecule is a p-menthane monoterpenoid.,CHEMBL3183829,,
+[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C],CCCC(C)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,HZPKNSYIDSNZKW-UHFFFAOYSA-N,62902.0,This molecule is a fatty acid ester.,CHEMBL3186172,,
+[C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CCCc1ccc(O)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXIKRTCSSLJURC-UHFFFAOYSA-N,17739.0,This molecule is a member of methoxybenzenes and a member of phenols.,CHEMBL3186884,,
+[C][N][Branch1][C][C][C][=Branch1][C][=S][S][C][=Branch1][C][=S][N][Branch1][C][C][C],CN(C)C(=S)SC(=S)N(C)C,0.0,0.0,,,,1.0,,,1.0,1.0,,0.0,REQPQFUJGGOFQL-UHFFFAOYSA-N,7347.0,"This molecule is a Standardized Chemical Allergen. The physiologic effect of tetramethylthiuram monosulfide is by means of Increased Histamine Release, and Cell-mediated Immunity.",CHEMBL571700,,
+[C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][C][C][C],CN(C)C(=S)SSC(=S)N(C)C,0.0,,0.0,,,0.0,,,1.0,1.0,1.0,0.0,KUAZQDVKQLNFPE-UHFFFAOYSA-N,5455.0,This molecule appears as a liquid solution of a white crystalline solid. Primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminates groundwater and waterways.,CHEMBL120563,,
+[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O].[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,,0.0,QASFBNBAVAVFAD-UHFFFAOYSA-N,,,,OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO,
+[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],OC[P+](CO)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,FAUOSXUSCVJWAY-UHFFFAOYSA-N,,,CHEMBL1741005,,
+[C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2[nH]c(-c3cscn3)nc2c1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430.0,"This molecule appears as white or cream-colored odorless, tasteless powder. Sublimes above 590 °F. Fluoresces in acidic solution. Formulated as a dust, flowable powder or wettable powder for use as a systemic fungicide and anthelmintic.",CHEMBL625,,
+[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],Cn1c(=O)c2[nH]cnc2n(C)c1=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
+[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(Cc1ccsc1)c1ccccn1,,,,,,,,0.0,,0.0,,,RCGYDFVCAAKKNG-UHFFFAOYSA-N,7066.0,This molecule is a dialkylarylamine and a tertiary amino compound.,CHEMBL2107485,,
+[O][=N+1][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1],O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NYTOUQBROMCLBJ-UHFFFAOYSA-N,10509.0,This molecule appears as a pale yellow liquid. Irritates skin and respiratory tract. Very toxic by inhalation. Difficult to ignite. Burns at a steady rate once ignited. Under prolonged exposure to fire or heat containers may rupture violently and rocket Produces toxic oxides of nitrogen during combustion.,CHEMBL261663,,162656.0
+[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],S=P(N1CC1)(N1CC1)N1CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,FOCVUCIESVLUNU-UHFFFAOYSA-N,5453.0,"This molecule is an odorless white crystalline solid. (NTP, 1992)",CHEMBL671,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OTVAEFIXJLOWRX-NXEZZACHSA-N,27200.0,This molecule is a sulfone and a monocarboxylic acid amide. It has a role as an immunosuppressive agent and an antimicrobial agent.,CHEMBL1236282,,
+[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],Cc1ccc(S(N)(=O)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LMYRWZFENFIFIT-UHFFFAOYSA-N,6269.0,This molecule is a sulfonamide that is benzenesulfonamide bearing a methyl group at position 4.,CHEMBL574,,
+[C][O][/N][=C][/C][C@][Branch2][Branch1][Branch2][C][C@@H1][C][C@@H1][Branch2][Ring2][=N][C][C][=C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2][C@][Ring1][=C][Ring1][O][O][O][Ring2][Ring1][#C][O][C@H1][Branch1][O][/C][Branch1][C][C][=C][/C][Branch1][C][C][C][C@H1][Ring2][Ring2][#Branch2][C],CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,1.0,1.0,0.0,0.0,,,,,0.0,,1.0,,YZBLFMPOMVTDJY-JLOCULIASA-N,,,,CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CON(C)C(=O)Nc1ccc(Cl)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LKJPSUCKSLORMF-UHFFFAOYSA-N,15629.0,This molecule is a member of ureas.,CHEMBL1320234,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N],O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QMKYBPDZANOJGF-UHFFFAOYSA-N,11138.0,"This molecule is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).",CHEMBL77562,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BAFQDKPJKOLXFZ-UHFFFAOYSA-N,13708.0,This molecule is a C-nitro compound.,CHEMBL26115,,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],CNC(=O)N(C)c1nc2ccccc2s1,0.0,0.0,1.0,,1.0,0.0,0.0,,1.0,0.0,0.0,0.0,RRVIAQKBTUQODI-UHFFFAOYSA-N,29216.0,This molecule is a member of benzothiazoles.,CHEMBL1890813,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2],O=C(O)c1cccc(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QQVIHTHCMHWDBS-UHFFFAOYSA-N,8496.0,"This molecule is a white solid with a slight unpleasant odor. Sinks in water. (USCG, 1999)",CHEMBL1871181,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],O=C(O)c1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XNGIFLGASWRNHJ-UHFFFAOYSA-N,1017.0,"This molecule appears as white crystals or fine white powder. (NTP, 1992)",CHEMBL1045,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N],O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ARCGXLSVLAOJQL-UHFFFAOYSA-N,10708.0,"This molecule is benzene substituted at the 1,2, and 4 positions by carboxy groups.",CHEMBL296024,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O],O=C(O)c1cccc(C(=O)O)c1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UJMDYLWCYJJYMO-UHFFFAOYSA-N,,,CHEMBL1161013,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C],CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VJAWBEFMCIINFU-UHFFFAOYSA-N,43704.0,"This molecule is a nitrobenzoic acid, an isopropyl ester and a diester.",CHEMBL1892508,,
+[C][C][C][C][C][O][Ring1][Branch1],CC1CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JWUJQDFVADABEY-UHFFFAOYSA-N,7301.0,"This molecule appears as a colorless liquid with an ether-like odor. Less dense than water. Vapors heavier than air. Used to make other chemicals and as a solvent., This molecule is a natural product found in Coffea arabica and Theobroma cacao with data available.",CHEMBL1580503,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O],O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNKQDGLSQUASME-UHFFFAOYSA-N,,,CHEMBL3182294,,
+[N][N][C][=N][N][=C][Ring1][Branch1],Nn1cnnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FMCUPJKTGNBGEC-UHFFFAOYSA-N,11804680.0,"cid is 11804680,compound_name is (1,2,4-15N3)1,2,4-triazol-4-amine,cid_paras is 11804680,Molecular_Weight is 88.05,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 88.03173572,Monoisotopic_Mass is 88.03173572,Topological_Polar_Surface_Area is 56.7,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 38.8,Isotope_Atom_Count is 4,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1868166,,
+[O][=C][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C1O[C@H]([C@H](O)CO)C(O)=C1O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIWBSHSKHKDKBQ-DUZGATOHSA-N,54675810.0,This molecule is an ascorbic acid.,CHEMBL486293,,
+[C][N+1][Branch1][C][C][C@H1][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=Branch1][C@H1][O][C@@H1][Ring2][Ring1][#Branch1][Ring1][Ring1],C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,,LERNTVKEWCAPOY-FPISHFTHSA-N,5487427.0,"This molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.",CHEMBL3305968,,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N-1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C],COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,HEYBXKVTQOEUTP-UHFFFAOYSA-N,21592210.0,This molecule is a member of benzimidazoles. It is a conjugate base of a pantoprazole.,,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,
+[C][C][C][C][C][=N][C][=C][Branch2][Ring1][C][/C][=C][Branch1][=Branch2][\C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][N][Ring1][S][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OROAFUQRIXKEMV-LDADJPATSA-N,5281037.0,This molecule is an angiotensin II receptor blocker used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations but has yet to be linked to instances of acute liver injury.,CHEMBL813,,
+[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O],CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDOVUKNUBWVHOX-QMMMGPOBSA-N,135398742.0,"This molecule is a nucleoside analogue antiviral agent and prodrug of acyclovir which is used in therapy of herpes simplex and varicella-zoster virus infections. This molecule has been associated with rare instances mild, clinically apparent liver injury.",CHEMBL1349,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2],CNC(=O)Oc1cc(C)cc(C(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DTAPQAJKAFRNJB-UHFFFAOYSA-N,17516.0,"Almost odorless, colorless crystalline solid. Used as a non-systemic contact insecticide. Not for sale or use in the USA. (EPA, 1998)",CHEMBL1076537,,
+[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C],Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,PBJUNZJWGZTSKL-MRXNPFEDSA-N,60648.0,"This molecule is a unique anticonvulsant used largely as an adjunctive agent in therapy of partial seizures in adults or children. Therapy with tiagabine is not associated with serum aminotransferase elevations, and clinically apparent liver injury from tiagabine has not been reported and must be rare if it occurs at all.",CHEMBL1027,,
+[C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][#C],COc1cc(C)nc(-n2nc(C)cc2OC)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,RHAXSHUQNIEUEY-UHFFFAOYSA-N,3242.0,This molecule is an aromatic ether.,CHEMBL1411693,,
+[C][C][N][Branch1][Ring1][C][C][C][C][#C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,XIQVNETUBQGFHX-UHFFFAOYSA-N,4634.0,"This molecule is a racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has a role as a muscarinic antagonist, a muscle relaxant, an antispasmodic drug, a parasympatholytic, a calcium channel blocker and a local anaesthetic. It is a tertiary amino compound and a racemate. It contains an esoxybutynin and a (R)-oxybutynin.",CHEMBL1231,,
+[O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WYDUSKDSKCASEF-UHFFFAOYSA-N,4919.0,"This molecule is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.",CHEMBL86715,,
+[C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P],Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,,,,,,,,,,0.0,,,FZGVEKPRDOIXJY-UHFFFAOYSA-N,35330.0,"This molecule is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug, a beta-adrenergic agonist and a prodrug. It is a member of ethanolamines, a carboxylic ester, a diester, a secondary amino compound and a secondary alcohol.",CHEMBL1201295,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,1.0,1.0,KHOITXIGCFIULA-UHFFFAOYSA-N,2391.0,"This molecule is commonly used, over-the-counter laxative used to treat constipation or bowel irregularity. This molecule has not been associated with serum enzyme elevations during therapy or with clinically apparent liver injury with jaundice.",CHEMBL942,,
+[C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UUOJIACWOAYWEZ-UHFFFAOYSA-N,44112.0,This molecule is an ester prodrug for the beta blocker [pindolol].,CHEMBL357995,,
+[C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],CC[N+](C)(C)Cc1ccccc1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AAQOQKQBGPPFNS-UHFFFAOYSA-N,2431.0,"This molecule is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.",CHEMBL1199080,,
+[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,,,,,,,,,,0.0,,,NUNIWXHYABYXKF-UHFFFAOYSA-N,2444.0,"This molecule is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride.",CHEMBL1201245,,
+[C][S][C][=Branch1][C][=O][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1],CSC(=O)c1cccc2nnsc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UELITFHSCLAHKR-UHFFFAOYSA-N,86412.0,"This molecule is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It is functionally related to an acibenzolar.",CHEMBL425055,,
+[C][C][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],CCCCC1CCC(O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUANGSLQWFBVEH-UHFFFAOYSA-N,,,CHEMBL3188226,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(=O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ADCYRBXQAJXJTD-UHFFFAOYSA-N,,,CHEMBL2251218,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][O],Cc1cc(C)c(C(=O)O)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFFIRKXTFQCCKJ-UHFFFAOYSA-N,10194.0,"These molecules is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.",CHEMBL3185447,,
+[C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCOc1ccc(N)cc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UBRIHZOFEJHMIT-UHFFFAOYSA-N,,,CHEMBL3184190,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(=O)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSMGLVDZZMBWQB-UHFFFAOYSA-N,69144.0,This molecule is a natural product found in Ligusticum striatum and Ligusticum chuanxiong with data available.,CHEMBL3187314,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2],O=C(c1ccccc1)C1CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,MVEBDOSCXOQNAR-UHFFFAOYSA-N,,,CHEMBL3187192,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][S][C][=C][Ring1][#Branch1],CC(C)(C)c1ccc(S)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNXBFFHXJDZGEK-UHFFFAOYSA-N,,,CHEMBL3186499,,
+[C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCOc1ccc(O)cc1,0.0,0.0,,,1.0,0.0,,1.0,1.0,0.0,1.0,1.0,XIIIHRLCKLSYNH-UHFFFAOYSA-N,29354.0,This molecule is an aromatic ether.,CHEMBL225563,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1],CCCC1CCC(=O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NQEDLIZOPMNZMC-UHFFFAOYSA-N,,,CHEMBL3187245,,
+[C][C][C][C][Branch1][Ring1][C][C][C][C][C][C][C][C][C][N],CCCC(CC)CCCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KFBNTNYCQVDLBK-UHFFFAOYSA-N,,,CHEMBL3188940,,
+[C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Branch2][O],CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)c2ccccc2C(=O)O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DMNFZTKVDDFCQE-WJXNTJCASA-N,,,CHEMBL3189049,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C],C=C(C)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUPCQIBBMFXVTL-UHFFFAOYSA-N,7343.0,This molecule appears as a colorless moderately toxic liquid with an acrid odor. Flash point of 70 °F. Boiling point 278 °F. Vapors irritate the eyes and respiratory system. Less dense than water. Not soluble in water. Used to make polymers and other chemicals.,CHEMBL3182984,,
+[C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O],CCOS(C)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PLUBXMRUUVWRLT-UHFFFAOYSA-N,6113.0,"This molecule is a clear colorless liquid. Denser than water. (NTP, 1992)",CHEMBL338686,,
+[C][C][=C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],CC=C1CC2C=CC1C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OJOWICOBYCXEKR-UHFFFAOYSA-N,27756.0,This molecule is a colorless liquid with an odor of turpentine. Floats on water.,CHEMBL3188004,,
+[C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C],COP(=O)(O)OP(=O)(O)OC,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BPNLLIHZSAFABG-UHFFFAOYSA-N,97004.0,"This molecule appears as a liquid. Noncombustible. May severely irritate skin, eyes and mucous membranes. Avoid contact.",CHEMBL3186201,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][N],CCCCC(CC)COCCCN,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,DVFGEIYOLIFSRX-UHFFFAOYSA-N,21499.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1331832,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBGZDTIWKVFICR-UHFFFAOYSA-N,21630.0,This molecule is a cinnamate ester.,CHEMBL3183184,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][#N],CCCCC(CC)COCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXBFULVLSKAGSQ-UHFFFAOYSA-N,25053.0,"This molecule is a slightly cloudy yellow liquid. (NTP, 1992)",CHEMBL3183577,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,CGSLYBDCEGBZCG-UHFFFAOYSA-N,14716.0,"This molecule is a pale yellow liquid. Insoluble in water. (NTP, 1992)",CHEMBL2105213,,
+[O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][C][C][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][O],Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,RYBJORHCUPVNMB-UHFFFAOYSA-N,55483.0,This molecule is a catecholamine.,CHEMBL77622,,
+[O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],O=NN(CCCl)C(=O)NC1CCCCC1,,,,,,,,0.0,,0.0,,,GQYIWUVLTXOXAJ-UHFFFAOYSA-N,3950.0,"This molecule is an orally administered alkylating agent used alone and in combination with other antineoplastic agents in the treatment of several malignancies including Hodgkin disease, lymphoma, and brain cancer. This molecule therapy is associated with minor transient serum enzyme elevations and has been linked to rare cases of clinically apparent acute liver injury.",CHEMBL514,,
+[C][C][Branch1][=C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][C][N][Ring1][Branch1],CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,,,,,,,,,,0.0,,,KSMAGQUYOIHWFS-UHFFFAOYSA-N,30668.0,"This molecule is a member of imidazoles, a dichlorobenzene, an aromatic ether and a carboxamidine. It has a role as an alpha-adrenergic agonist and an antihypertensive agent.",CHEMBL17860,,
+[C][#C][C@][Branch1][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][O][C],C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,1.0,,APTGJECXMIKIET-WOSSHHRXSA-N,229295.0,This molecule is a steroid ester.,CHEMBL3187229,,
+[C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P],CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,PSIFNNKUMBGKDQ-UHFFFAOYSA-N,3961.0,This molecule is an angiotensin II receptor blocker used in the therapy of hypertension and diabetic nephropathy. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL191,,
+[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1][O],O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DIWRORZWFLOCLC-UHFFFAOYSA-N,3958.0,"This molecule is an orally available benzodiazepine used widely in the therapy of anxiety and as a liquid solution as therapy of status epilepticus and for preoperative sedation. As with most benzodiazepines, lorazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and a single case of clinically apparent liver injury from lorazepam has been reported in the literature despite its wide scale use for several decades., This molecule is a benzodiazepine., This molecule is a short-acting and rapidly cleared benzodiazepine used commonly as a sedative and anxiolytic. It was developed by DJ Richards, presented and marketed initially by Wyeth Pharmaceuticals in the USA in 1977. The first historic FDA label approval is reported in 1985 by the company Mutual Pharm., This molecule is a Benzodiazepine., This molecule is a benzodiazepine with anxiolytic, anti-anxiety, anticonvulsant, anti-emetic and sedative properties. This molecule enhances the effect of the inhibitory neurotransmitter gamma-aminobutyric acid on the GABA receptors by binding to a site that is distinct from the GABA binding site in the central nervous system. This leads to an increase in chloride channel opening events, a facilitation of chloride ion conductance, membrane hyperpolarization, and eventually inhibition of the transmission of nerve signals, thereby decreasing nervous excitation., This molecule is a natural product found in Solanum tuberosum and Triticum aestivum with data available., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine used as an anti-anxiety agent with few side effects. It also has hypnotic, anticonvulsant, and considerable sedative properties and has been proposed as a preanesthetic agent. [PubChem]This molecule binds to an allosteric site on GABA-A receptors, which are pentameric ionotropic receptors in the CNS. Binding potentiates the effects of the inhibitory neurotransmitter GABA, which upon binding opens the chloride channel in the receptor, allowing chloride influx and causing hyperpolerization of the neuron.",CHEMBL580,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,,,,1.0,JCCNYMKQOSZNPW-UHFFFAOYSA-N,3957.0,"This molecule is a benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders. It has a role as a geroprotector, a H1-receptor antagonist, an anti-allergic agent and a cholinergic antagonist. It is an ethyl ester, a N-acylpiperidine, a tertiary carboxamide, an organochlorine compound and a benzocycloheptapyridine. It is functionally related to a desloratadine.",CHEMBL998,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Ring1],COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEGVVEOAVNHRAA-UHFFFAOYSA-M,,,,COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1,
+[C][C][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2],CCCSP(=S)(OCC)Oc1ccc(SC)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,JXHJNEJVUNHLKO-UHFFFAOYSA-N,37125.0,"This molecule is a tan-colored liquid with a sulfide-like odor. (NIOSH, 2022)",CHEMBL3184587,,
+[C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,PVSGXWMWNRGTKE-UHFFFAOYSA-N,91770.0,"This molecule is a pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines.",CHEMBL2251718,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O-1],Cc1cc(Cl)ccc1OCC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHKUVVPPKQRRBV-UHFFFAOYSA-M,,,,Cc1cc(Cl)ccc1OCC(=O)[O-],
+[O][=C][Branch1][Ring1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CS)Nc1ccccc1,0.0,,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,,1.0,DLVKRCGYGJZXFK-UHFFFAOYSA-N,,,CHEMBL1993867,,347418.0
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C],COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,SGTNSNPWRIOYBX-UHFFFAOYSA-N,2520.0,"This molecule is a first generation calcium channel blocker used for treatment of hypertension, angina pectoris and superventricular tachyarrhythmias. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.",CHEMBL6966,,
+[C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C],C[Si](C)(C)O[Si](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQEAIHBTYFGYIE-UHFFFAOYSA-N,24764.0,This molecule is an organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen.,CHEMBL3184090,,
+[C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],C=C(C)CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FXNDIJDIPNCZQJ-UHFFFAOYSA-N,7868.0,This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 10 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used in the manufacture of other chemicals.,CHEMBL3186786,,
+[C][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][C],CC(C)=CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LAAVYEUJEMRIGF-UHFFFAOYSA-N,11693899.0,"cid is 11693899,compound_name is (Z)-2,4,4-trimethyl(111C)pent-2-ene,cid_paras is 11693899,Molecular_Weight is 111.21,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 1,Exact_Mass is 111.1366331,Monoisotopic_Mass is 111.1366331,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 87.1,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187575,,
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1],CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GOFCPYKUMJBHBH-RHSMWYFYSA-N,68940.0,"This molecule is a cephalosporin derivative with potent antibacterial activity which binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division, inactivation of which interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity, resulting in the weakening of the bacterial cell wall and causing cell lysis. It has a role as an antibacterial drug.",CHEMBL1700858,,
+[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O],COc1cc(C(=S)N2CCOCC2)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WQYRHRAZNNRDIA-UHFFFAOYSA-N,72146.0,This molecule is a member of methoxybenzenes and a member of phenols.,CHEMBL1380480,,
+[C][N][C][=Branch1][C][=N][NH1][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][#Branch2][=O],Cn1c(=N)[nH]c2[nH]cnc2c1=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFLVMTUMFYRZCB-UHFFFAOYSA-N,70315.0,This molecule is a methylguanine.,CHEMBL2396855,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][P][N][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring1][S],O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,HLDUHCYBUVVDOT-GZBOUJLJSA-N,65760.0,"This molecule is a cyclophosphamide synergizer with antineoplastic, antidiabetic, antihypertensive and immunopotentiating activity. This molecule is active against integrin alph-4 precursor.",CHEMBL490070,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P],O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ISSKMEQROMFEHL-UHFFFAOYSA-N,,,CHEMBL1742437,,322945.0
+[C][O][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][N][O][C],COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWNQIIMVPSMYEM-UHFFFAOYSA-N,,,CHEMBL1403860,,
+[C][C@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring1][N][C],C[C@H]1[C@@H](c2ccccc2)N=C(O)N1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BGPAZBKCZVVZGF-WPRPVWTQSA-N,6931391.0,"cid is 6931391,compound_name is (4R,5S)-(-)-1,5-Dimethyl-4-phenyl-2-imidazolidinone,cid_paras is 6931391,Molecular_Weight is 190.24,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 190.110613074,Monoisotopic_Mass is 190.110613074,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 223,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3189109,,
+[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][Cl],CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IEUHWNLWVMLHHC-UHFFFAOYSA-N,,,CHEMBL3185319,,
+[C][C][C][Branch1][Ring1][C][=O][C][C],CCC(C=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UNNGUFMVYQJGTD-UHFFFAOYSA-N,7359.0,"This molecule appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is an organooxygen compound.",CHEMBL273782,,
+[C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(=O)NC(=O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZWFDVDETGFGFC-UHFFFAOYSA-N,10252.0,This molecule is a member of salicylamides.,CHEMBL1709559,,
+[C][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VEPZOLKTNZOTTQ-UHFFFAOYSA-N,,,CHEMBL1870919,,
+[Br][C][C][Branch1][C][Br][C][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][Ring1][Branch2],BrCC(Br)C1CCC(Br)C(Br)C1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,PQRRSJBLKOPVJV-UHFFFAOYSA-N,18728.0,"This molecule is a white crystalline powder. Ester-like odor. (NTP, 1992)",CHEMBL375107,,135798.0
+[C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl],CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,NVGOPFQZYCNLDU-UHFFFAOYSA-N,33775.0,"This molecule appears as colorless odorless crystals. Non corrosive. Used as an herbicide., This molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound., This molecule is a pyridazinone herbicide used to control grass and broadleaf weeds. This molecule inhibits carotenoid synthesis, which causes chlorophyll depletion and inhibition of photosynthesis in plants. This molecule has low toxicity if individuals accidentally eat residues, and very low toxicity if it is inhaled or gets on skin.",CHEMBL1881194,,336747.0
+[Br][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][=Branch2][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1][Br],Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ORYGKUIDIMIRNN-UHFFFAOYSA-N,6537506.0,"These molecules are organobromine compounds, as well as polybrominated diphenyl ethers containing four bromine atoms. Polybrominated diphenyl ethers (PBDEs) are flame-retardant man-made chemicals found in plastics used in a variety of consumer products to make them difficult to burn. PBDEs exist as mixtures of similar chemicals called congeners. Because they are mixed into plastics and foams rather than bound to them, PBDEs can leave the products that contain them and enter the environment. These molecules are used in conjunction with antimony trioxide as a flame retardant in the housings of electrical and electronic equipment, mainly in the plastic acrylonitrile butadiene styrene, but also in high impact polystyrene, polybutylene terephthalate and polyamides. (L628, L701)",CHEMBL1528378,,293828.0
+[O][C][C][Branch1][C][Br][=C][Branch1][C][Br][C][O],OCC(Br)=C(Br)CO,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,MELXIJRBKWTTJH-UHFFFAOYSA-N,641240.0,"Crystals or white powder. (NTP, 1992)",CHEMBL3186369,,
+[Br][C][/C][=C][/C][Br],BrC/C=C/CBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RMXLHIUHKIVPAB-OWOJBTEDSA-N,641245.0,"Crystals or white crystalline solid. (NTP, 1992)",CHEMBL1324439,,
+[N][#C][C][Branch1][C][Br][Br],N#CC(Br)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,NDSBDLSWTGLNQA-UHFFFAOYSA-N,18617.0,"This molecule is a clear amber oily liquid. (NTP, 1992)",CHEMBL1462419,,
+[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][=Branch2][=O][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl],CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,0.0,0.0,,,,0.0,,1.0,0.0,,1.0,0.0,CHNUNORXWHYHNE-UHFFFAOYSA-N,29732.0,This molecule is a crystalline solid. Used as an herbicide.,CHEMBL1080648,,214480.0
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],0.0,1.0,0.0,,,0.0,,,0.0,0.0,1.0,,UNAHYJYOSSSJHH-UHFFFAOYSA-N,29393.0,This molecule appears as yellow-orange crystals. Non corrosive. Used as an herbicide.,CHEMBL295960,,27108.0
+[O][=C][C][Branch1][C][I][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][I],O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,1.0,,KVFPRLVRGPLMDH-UHFFFAOYSA-N,,,CHEMBL1160008,,222334.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,XTAKDLWEWPRLGB-UHFFFAOYSA-N,,,CHEMBL1592238,,
+[C][=C][Branch1][Ring1][C][#N][C][C][C][#N],C=C(C#N)CCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NGCJVMZXRCLPRQ-UHFFFAOYSA-N,,,CHEMBL3182918,,
+[Br][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],BrCc1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,,0.0,UJUNUASMYSTBSK-UHFFFAOYSA-N,,,CHEMBL3182389,,
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][Ring1][O],CC1(C)Cc2cccc(O)c2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WJGPNUBJBMCRQH-UHFFFAOYSA-N,15278.0,"This molecule is an odorless, white crystalline solid.",CHEMBL2259976,,
+[S][C][C][C][C][C][C][Ring1][=Branch1],SC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CMKBCTPCXZNQKX-UHFFFAOYSA-N,15290.0,This molecule appears as a colorless liquid with a strong disagreeable odor. Insoluble in water and less dense than water. Vapors heavier than air. Flash point near 50 °F.,CHEMBL3187982,,
+[C][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],CCCCOCCOCCOCCOCCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MXVMODFDROLTFD-UHFFFAOYSA-N,,,CHEMBL3186714,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][O],O=S(=O)([O-])CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUMDYPCJJOFFON-UHFFFAOYSA-M,3955599.0,This molecule is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is a conjugate base of an isethionic acid.,,O=S(=O)([O-])CCO,
+[C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S],Cc1ccc(OC(=O)c2ccccc2O)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AMYKXJAXRJCLCV-UHFFFAOYSA-N,,,CHEMBL2260698,,
+[C][=C][C][O][C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C=CCOCC(O)CS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KOQQKLZTINXBAS-UHFFFAOYSA-M,,,,C=CCOCC(O)CS(=O)(=O)[O-],
+[N][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O-1],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],0.0,0.0,1.0,0.0,1.0,,,,0.0,0.0,,0.0,AUYYCJSJGJYCDS-LBPRGKRZSA-M,24867454.0,"This molecule is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is an alpha-amino-acid anion, a monocarboxylic acid anion and an iodothyroninate. It is a conjugate base of a 3,3',5-triiodo-L-thyronine.",,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch2][Ring1][P][C][C][S][S][/C][Branch1][Ring2][C][C][O][=C][Branch1][C][\C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][S][C][Branch1][C][C][=O],COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O,,,,,,,,0.0,,0.0,,,VJTXQHYNRDGLON-LTGZKZEYSA-N,5353843.0,This molecule is an organic molecular entity.,CHEMBL285358,,13547.0
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][O][C@@H1][S][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S],Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12,,,,,,,,0.0,,0.0,,,JRHNIQQUVJOPQC-AQNFWKISSA-N,142064351.0,"cid is 142064351,compound_name is 4-methyl-7-[(2R,3R,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one,cid_paras is 142064351,Molecular_Weight is 324.4,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 324.06675940,Monoisotopic_Mass is 324.06675940,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 467,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2107763,,
+[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N],COc1ccc(C)cc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WXWCDTXEKCVRRO-UHFFFAOYSA-N,8445.0,"This molecule appears as white to silver-gray odorless crystals. (NTP, 1992)",CHEMBL398755,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CC(C)NC(=O)c1ccc(C=O)cc1,,,,,,,,0.0,,0.0,,,OMFHZDXZIJJKFP-UHFFFAOYSA-N,,,CHEMBL3561363,,
+[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CCCCOCCOC(=O)c1cccnc1,,,,,,,,0.0,,0.0,,,IZJRISIINLJVBU-UHFFFAOYSA-N,14866.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL2105161,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Hg][Ring1][Ring2],Cc1ccc([N+](=O)[O-])c2c1O[Hg]2,,,,,,,,,,1.0,,,UEHLXXJAWYWUGI-UHFFFAOYSA-M,,,,Cc1ccc([N+](=O)[O-])c2c1O[Hg]2,
+[C][O][C][=C][C][Branch1][Ring2][C][C][#N][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C],COc1cc(CC#N)cc(OC)c1OC,,,,,,,,0.0,,0.0,,,ACFJNTXCEQCDBX-UHFFFAOYSA-N,,,CHEMBL3186473,,
+[C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O],CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,,,,,,,,0.0,,0.0,,,IHNHAHWGVLXCCI-FDYHWXHSSA-N,,,CHEMBL3183254,,
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][O][C],CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,,,,,,,,0.0,,0.0,,,ZMYGOSBRLPSJNB-AKBCLJBMSA-N,443880.0,This molecule is a corticosteroid hormone.,CHEMBL3184507,,
+[C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O,,,,,,,,0.0,,0.0,,,CZGIRAWWWHPJHM-UHFFFAOYSA-N,,,CHEMBL2107106,,
+[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][Ring2][=C][\S][C][N][C][=C][N][=C][Ring1][Branch1],CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,,,,,,,,1.0,,1.0,,,VWOIKFDZQQLJBJ-DTQAZKPQSA-N,5282433.0,"This molecule is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+).",CHEMBL2107447,,
+[C][C][Hg][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC[Hg]Sc1ccccc1C(=O)[O-],0.0,1.0,,,,1.0,1.0,1.0,1.0,1.0,,1.0,HXQVQGWHFRNKMS-UHFFFAOYSA-L,16684927.0,This molecule is an alkylmercury compound and a member of benzoates. It is a conjugate base of an ethylmercurithiosalicylic acid.,,CC[Hg]Sc1ccccc1C(=O)[O-],
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O],C=C(C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CERQOIWHTDAKMF-UHFFFAOYSA-N,4093.0,"This molecule appears as a clear colorless liquid (or low-melting solid) with a pungent odor. Corrosive to metals and tissue. Flash point 170 °F. Melting point 61 °F. May polymerize exothermically if heated or contaminated. If the polymerization takes place inside a container, the container may rupture violently. Less dense than water. Vapors heavier than air. Used to make plastics.",CHEMBL1213531,,
+[C][C][Branch1][=N][C][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RURPJGZXBHYNEM-GDAWTGGTSA-N,,,CHEMBL3185057,,
+[C][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring2],CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,HTMIBDQKFHUPSX-UHFFFAOYSA-N,14677.0,"Crystals. (NTP, 1992)",CHEMBL1200959,,
+[C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,KAATUXNTWXVJKI-WSTZPKSXSA-N,3086172.0,This molecule is a cyclopropanecarboxylate ester. It is an enantiomer of a (1R)-cis-(alphaS)-cypermethrin.,CHEMBL3185484,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],O=C(O)c1cc(Br)c(O)c(Br)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHWAJJWKNLWZGJ-UHFFFAOYSA-N,76857.0,"This molecule is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It is functionally related to a benzoic acid and a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).",CHEMBL3181991,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC(CC)COC(=O)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UADWUILHKRXHMM-UHFFFAOYSA-N,,,CHEMBL3184685,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][O],COC(=O)c1c(C)cc(O)c(C)c1O,0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,UUQHKWMIDYRWHH-UHFFFAOYSA-N,78435.0,This molecule is a 4-hydroxybenzoate ester.,CHEMBL508287,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1],CCCCCC1CCCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GHBSPIPJMLAMEP-UHFFFAOYSA-N,12810.0,This molecule is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It is functionally related to a 5-valerolactone.,CHEMBL3182189,,
+[N][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],N#Cc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ADCUEPOHPCPMCE-UHFFFAOYSA-N,,,CHEMBL101772,,
+[N][C][C][C][C][=C][NH1][N][=Ring1][Branch1],NCCc1cc[nH]n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JXDFEQONERDKSS-UHFFFAOYSA-N,7741.0,"This molecule is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a member of pyrazoles and a primary amino compound.",CHEMBL1201323,,
+[O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O],O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MYSWGUAQZAJSOK-UHFFFAOYSA-N,2764.0,This molecule is a second generation fluoroquinolone antibiotic that is widely used in the therapy of mild-to-moderate urinary and respiratory tract infections caused by susceptible organisms. This molecule has been linked to rare but convincing instances of liver injury that can be severe and even fatal.,CHEMBL8,,
+[C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,YNNUSGIPVFPVBX-NHCUHLMSSA-N,26987.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL1626,,
+[C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][C][Ring2][Ring1][O][=O],Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SPIUTQOUKAMGCX-UHFFFAOYSA-N,3354.0,"This molecule is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It is functionally related to a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).",CHEMBL1493,,
+[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BVPWJMCABCPUQY-UHFFFAOYSA-N,2780.0,This molecule is a member of piperidines.,CHEMBL325109,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1],CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,1.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,FUBVWMNBEHXPSU-UHFFFAOYSA-N,34633.0,"This molecule is a phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a member of morpholines and a carbamate ester.",CHEMBL1075,,
+[N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],N[C@@H]1C[C@H]1c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AELCINSCMGFISI-DTWKUNHWSA-N,19493.0,"This molecule is a 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (1S,2R)-tranylcypromine.",CHEMBL1179,,69437.0
+[C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOVKIURGAXWREA-UHFFFAOYSA-N,73707340.0,This molecule is a member of amphetamines.,,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P],CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NOSIYYJFMPDDSA-UHFFFAOYSA-N,6077.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines.",CHEMBL39560,,
+[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,REYFJDPCWQRWAA-UHFFFAOYSA-N,2200.0,"These molecules is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. These molecules is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.",CHEMBL1305,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,,0.0,,0.0,1.0,0.0,,0.0,1.0,1.0,1.0,RRRXPPIDPYTNJG-UHFFFAOYSA-N,69785.0,This molecule is a perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has a role as a persistent organic pollutant. It is a sulfonamide and a perfluorinated compound.,CHEMBL1087375,,
+[C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,BFZOTKYPSZSDEV-UHFFFAOYSA-N,,,CHEMBL3189073,,
+[C][=C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],C=CC(C)CCCC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSNQECSCDATQEL-UHFFFAOYSA-N,29096.0,This molecule is a monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a fragrance and a metabolite. It is a monoterpenoid and a tertiary alcohol.,CHEMBL3184487,,
+[C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],Cc1cccc(C#N)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,BOHCMQZJWOGWTA-UHFFFAOYSA-N,12104.0,"This molecule is a clear, yellow liquid. (NTP, 1992)",CHEMBL1229944,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GQBHYWDCHSZDQU-UHFFFAOYSA-N,,,CHEMBL3187713,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],Cc1ccccc1N,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RNVCVTLRINQCPJ-UHFFFAOYSA-N,7242.0,"This molecule appears as a clear colorless or light yellow liquid. May become reddish brown on exposure to air and light. Flash point 185 °F. Has about the same density as water and is very slightly soluble in water. Vapors are heavier than air. Confirmed carcinogen., This molecule is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent., This molecule is primarily used in the manufacture of dyes. This molecule is highly toxic to humans when absorbed through the skin, inhaled as vapor, or swallowed. Acute (short-term) exposure of humans to o- toluidine affects the blood (i.e., methemoglobinemia), with clinical signs of central nervous system depression. The chronic (long-term) effects in workers exposed to o-toluidine include anemia, anorexia, weight loss, skin lesions, central nervous system depression, cyanosis, and methemoglobinemia. Animal studies indicate that chronic exposure too-toluidine causes effects on the spleen, liver, urinary bladder, and blood. Occupational exposure to dyestuffs (including o-toluidine) is associated with an increased risk of bladder cancer. 2-Methylaniline hydrochloride (the hydrochloride salt of o-toluidine) was carcinogenic in rats and mice. This molecule has been classified by EPA as a Group B2, probable human carcinogen., This molecule is a synthetic, light sensitive, light yellow liquid that is slightly soluble in water and miscible with carbon tetrachloride, diethyl ether and ethanol. The hydrochloride is a synthetic, light sensitive, white crystalline powder that is soluble in dimethylsulfoxide and ethanol. This molecule and o-toluidine hydrochloride are used primarily as intermediates in the manufacture of dyes and pigments. When heated to decomposition, o-toluidine emits toxic fumes of nitrogen oxides while the hydrochloride also produces hydrochloric acid. Four studies of workers exposed to o-toluidine reported an excess of bladder cancers. This molecule and o-toluidine hydrochloride are reasonably anticipated to be human carcinogens. (NCI05), This molecule is a natural product found in Camellia sinensis with data available., These molecules are quite similar to those of aniline and toluidines have properties in common with other aromatic amines. Due to the amino group bonded to the aromatic ring, the toluidines are weakly basic. None of the toluidines is very soluble in pure water, but will become soluble if the aqueous solution is acidic due to formation of ammonium salts, as usual for organic amines. At room temperature and pressure, ortho- and meta-toluidines are viscous liquids, but para-toluidine is a flaky solid. This can be explained by the fact that the p-toluidine molecules are more symmetrical and fit into a crystalline structure more easily. p-Toluidine can be obtained from reduction of p-nitrotoluene. p-Toluidine reacts with formaldehyde to form Troger's base.",CHEMBL1381,,
+[N][C][C][=C][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2],NCc1cccc(CN)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDLQZKYLHJJBHD-UHFFFAOYSA-N,15133.0,This molecule is a colorless liquid with an amine smell. Mp: 14.1 °C; bp: 273 °C. Water soluble.,CHEMBL384146,,
+[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C],COC(=O)CCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MUXOBHXGJLMRAB-UHFFFAOYSA-N,7820.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL556489,,
+[C][O][P][=Branch1][C][=O][Branch1][C][O][O][C],COP(=O)(O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KKUKTXOBAWVSHC-UHFFFAOYSA-N,13134.0,"Syrupy pale yellow liquid. (NTP, 1992)",,COP(=O)(O)OC,
+[C][N][C][=Branch1][C][=O][N][C],CNC(=O)NC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MGJKQDOBUOMPEZ-UHFFFAOYSA-N,7293.0,"This molecule appears as colorless crystals. (NTP, 1992), This molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.",CHEMBL1234380,,
+[Cl][Dy][Branch1][C][Cl][Cl],Cl[Dy](Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,BOXVSFHSLKQLNZ-UHFFFAOYSA-K,,,,Cl[Dy](Cl)Cl,
+[C][C][C][C][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][P][C][Ring1][#C][=Ring1][#Branch2],CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DPSPPJIUMHPXMA-UHFFFAOYSA-N,3374.0,"This molecule is a member of the class of pyridoquinolines that is 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline carrying additional carboxy, methyl and fluoro substituents at positions 2, 5 and 9 respectively. It is a pyridoquinoline, a 3-oxo monocarboxylic acid, an organofluorine compound and a quinolone antibiotic.",CHEMBL370252,,
+[O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)CCNC(=O)c1ccccc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWXYHOHYCJXYFQ-UHFFFAOYSA-N,71651.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.,CHEMBL1231530,,228837.0
+[O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],OCC(O)CN1CCN(c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PTVWPYVOOKLBCG-UHFFFAOYSA-N,3169.0,This molecule is a member of piperazines.,CHEMBL151445,,
+[C][C][C][O][C][=C][C][=C][NH1][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][Ring1][#Branch2][=C][Ring1][=C],CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,0.0,,,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,1.0,RAOCRURYZCVHMG-UHFFFAOYSA-N,4622.0,This molecule is a member of benzimidazoles and a carbamate ester.,CHEMBL1087630,,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][NH1][Ring1][P],Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1,0.0,,1.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,,WUWDLXZGHZSWQZ-UHFFFAOYSA-N,5329098.0,"This molecule is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It is functionally related to a 3-methyleneoxindole.",CHEMBL2002702,,
+[C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2],CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KDLRVYVGXIQJDK-AWPVFWJPSA-N,446598.0,"This molecule is a broad spectrum antibiotic used orally, topically and parenterally for bacterial infections due to sensitive organisms. This molecule has been linked to rare instances of acute liver injury.",CHEMBL1753,,
+[O][=C][C][=C][Branch1][Ring1][C][O][O][C][=C][Ring1][Branch2][O],O=c1cc(CO)occ1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BEJNERDRQOWKJM-UHFFFAOYSA-N,3840.0,"This molecule is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran.",CHEMBL287556,,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C],Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ATCGGEJZONJOCL-UHFFFAOYSA-N,3752.0,This molecule is a dichlorobenzene.,CHEMBL136497,,
+[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],NC(=S)Nc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PIVQQUNOTICCSA-UHFFFAOYSA-N,736366.0,"This molecule appears as white crystal or powder; technical product is gray powder. Has no odor but a bitter taste. Used primarily as a rodenticide for control of adult Norway rats. Not produced commercially in the U.S. (EPA, 1998)",CHEMBL3182781,,
+[C][=C][C][=C][C][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][P][C][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,0.0,,1.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,VETPHHXZEJAYOB-UHFFFAOYSA-N,7142.0,"This molecule is a gray powder. (NTP, 1992)",CHEMBL3184915,,
+[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ccccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UFWIBTONFRDIAS-UHFFFAOYSA-N,931.0,"This molecule is a white solid that evaporates easily. Fuels such as petroleum and coal contain naphthalene. It is also called white tar, and tar camphor, and has been used in mothballs and moth flakes. Burning tobacco or wood produces naphthalene. It has a strong, but not unpleasant smell. The major commercial use of naphthalene is in the manufacture of polyvinyl chloride (PVC) plastics. Its major consumer use is in moth repellents and toilet deodorant blocks. 1-Methylnaphthalene and 2-methylnaphthalene are naphthalene-related compounds. 1-Methylnaphthalene is a clear liquid and 2-methylnaphthalene is a solid; both can be smelled in air and in water at very low concentrations. 1-Methylnaphthalene and 2-methylnaphthalene are used to make other chemicals such as dyes and resins. 2-Methylnaphthalene is also used to make vitamin K.",CHEMBL16293,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C],CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,4421.0,"This molecule is a cream-colored powder. (NTP, 1992)",CHEMBL5,,
+[C][C][Branch1][C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][O],CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,1.0,,0.0,,0.0,0.0,XJGBDJOMWKAZJS-UHFFFAOYSA-N,19592.0,"Crystals. (NTP, 1992)",CHEMBL1909070,,337122.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O],CS(=O)(=O)OCCCCOS(C)(=O)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,COVZYZSDYWQREU-UHFFFAOYSA-N,2478.0,"This molecule appears as white crystals or powder. (NTP, 1992)",CHEMBL820,,
+[N][C][C][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],NCCNc1cccc2ccccc12,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,NULAJYZBOLVQPQ-UHFFFAOYSA-N,15107.0,This molecule is an N-substituted ethylenediamine compound having 1-naphthyl as the substituent.,CHEMBL1214195,,227013.0
+[N][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][O][Ring1][#Branch1],Nc1cccc2c(N)cccc12,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,KQSABULTKYLFEV-UHFFFAOYSA-N,16720.0,"This molecule appears as colorless to pale purple crystals or lavender powder. (NTP, 1992)",CHEMBL538965,,200188.0
+[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(O)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,PRPINYUDVPFIRX-UHFFFAOYSA-N,6862.0,This molecule is a naphthylacetic acid substituted by a carboxymethyl group at position 1. It has a role as a synthetic auxin. It is a conjugate acid of a 1-naphthaleneacetate.,CHEMBL428495,,
+[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],NC(=O)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XFNJVKMNNVCYEK-UHFFFAOYSA-N,6861.0,"This molecule is a member of the class of naphthalenes that is naphthalene which is substituted by a 2-amino-2-oxoethyl group at position 1. It is a synthetic auxin that is widely used in agriculture to promote the growth of numerous fruits, for root cuttings and as a fruit thinning agent. It has a role as a synthetic auxin. It is a member of naphthalenes and a primary carboxamide.",CHEMBL3186653,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C@@H1][Branch1][=Branch2][O][C][Branch1][Ring1][C][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@@H1][Branch1][C][N][C][Ring1][P],CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VSZGPKBBMSAYNT-RRFJBIMHSA-N,65028.0,This molecule is an inhibitor of the influenza neuraminidase enzyme and is used as therapy and prophylaxis against influenza A and B. This molecule has not been associated with clinically apparent liver injury.,CHEMBL1229,,
+[C][C][C][S][S][C][C][C],CCCSSCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALVPFGSHPUPROW-UHFFFAOYSA-N,12377.0,These molecules is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.,,CCCSSCCC,
+[C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N-1][C][Branch2][Ring1][=Branch2][C][=C][N][=C][Branch1][#Branch2][C][=C][Ring2][Ring1][=Branch1][N-1][Ring2][Ring1][Ring2][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][Ring2][C].[Cu+2],C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2],0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZDOYGJNADZJRFB-UHFFFAOYSA-I,,,,C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2],
+[C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][C][N][Branch1][C][C][C][Ring1][#C],CCC1(c2cccc(O)c2)CCCCN(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JLICHNCFTLFZJN-UHFFFAOYSA-N,41049.0,This molecule is a member of azepanes.,CHEMBL314437,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][O],CC(C)C[C@H](CN)CC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,AYXYPKUFHZROOJ-ZETCQYMHSA-N,5486971.0,"This molecule is an inhibitor of neuronal activity used for therapy of painful neuropathy and as an anticonvulsant. Therapy with pregabalin is not associated with serum aminotransferase elevations, and clinically apparent liver injury from pregabalin has been reported but appears to be quite rare.",CHEMBL1059,,
+[C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring1][=Branch1],CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,,0.0,YLXDSYKOBKBWJQ-UHFFFAOYSA-N,9881626.0,"CID is 9881626,compound_name is N-(2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethyl)propionamide,cid_paras is 9881626,Molecular_Weight is 259.34,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 259.157228913,Monoisotopic_Mass is 259.157228913,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 331.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL134330,,80573.0
+[N][C][C@H1][O][C@H1][Branch2][Ring2][Ring1][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O],NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NSKGQURZWSPSBC-SSXIAAKRSA-N,20055109.0,"cid is 20055109,compound_name is (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol,cid_paras is 20055109,Molecular_Weight is 454.5,XLogP3 is -6.3,Hydrogen_Bond_Donor_Count is 10,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 6,Exact_Mass is 454.22749329,Monoisotopic_Mass is 454.22749329,Topological_Polar_Surface_Area is 262,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 593,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 13,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3303294,,
+[C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C],CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0.0,0.0,0.0,,,0.0,,,0.0,0.0,1.0,1.0,UWKQSNNFCGGAFS-XIFFEERXSA-N,60838.0,"This molecule is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2- hydrochloride]quinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyranoindolizinoquinoline, a N-acylpiperidine, a carbamate ester, a tertiary alcohol, a tertiary amino compound, a delta-lactone and a ring assembly. It is functionally related to a SN-38. It is a conjugate base of an irinotecan(1+).",CHEMBL481,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1],CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,,,,,,,,,,0.0,,,MPMFCABZENCRHV-UHFFFAOYSA-N,5475.0,"This molecule is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an anti-inflammatory agent and a nicotinic acetylcholine receptor agonist. It is a member of fluoren-9-ones, a tertiary amino compound, an aromatic ether and a diether. It is a conjugate base of a tilorone(2+).",CHEMBL47298,,23118.0
+[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1],O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OOSYXMPLIGBCDA-UHFFFAOYSA-N,6708773.0,"cid is 6708773,compound_name is Chaulmosulfone,cid_paras is 6708773,Molecular_Weight is 777.2,XLogP3 is 16.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 30,Exact_Mass is 776.55258008,Monoisotopic_Mass is 776.55258008,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 55,Formal_Charge is 0,Complexity is 1010,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1360594,,250821.0
+[N][C][=C][C][Branch1][#Branch2][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O],Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QOVTVIYTBRHADL-UHFFFAOYSA-N,43231.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL1474129,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,1.0,PHPUXYRXPHEJDF-UHFFFAOYSA-N,8269.0,This molecule is a member of phenols and a benzoate ester.,CHEMBL1402684,,
+[C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][O][C][C@@][Ring1][Ring2][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][=C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Branch1][#Branch1][C][Ring2][Ring1][=N][Branch1][C][C][C],CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,0.0,,0.0,0.0,,0.0,0.0,,0.0,,,,RCINICONZNJXQF-MZXODVADSA-N,36314.0,This molecule appears as needles (from aqueous methanol) or fine white powder. An anti-cancer drug.,CHEMBL428647,,
+[N][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O],NCCC(O)(P(=O)(O)O)P(=O)(O)O,,,,,,,,0.0,,0.0,,,WRUUGTRCQOWXEG-UHFFFAOYSA-N,4674.0,This molecule is a phosphonoacetic acid.,CHEMBL834,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1],CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GVEAYVLWDAFXET-XGHATYIMSA-N,441289.0,"This molecule is a steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It is a steroid ester and an acetate ester.",CHEMBL185073,,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C],COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IQPSEEYGBUAQFF-UHFFFAOYSA-N,4679.0,This molecule is a proton pump inhibitor (PPI) and a potent inhibitor of gastric acidity which is widely used in the therapy of gastroesophageal reflux and peptic ulcer disease. This molecule therapy is associated with a low rate of transient and asymptomatic serum aminotransferase elevations and is a rare cause of clinically apparent liver injury.,CHEMBL1502,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CC1(C)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIROYDNZEPTFOL-UHFFFAOYSA-N,6491.0,"This molecule is an imidazolidine-2,4-dione.",CHEMBL3181806,,
+[C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][Ring1][Branch2],CC1OC(C)OC(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SQYNKIJPMDEDEG-UHFFFAOYSA-N,31264.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 96 °F. Melting point 54 °F. Less dense than water. Vapors are heavier than air.,CHEMBL1410743,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHTVZRBIWZFKQO-UHFFFAOYSA-N,2719.0,This molecule is an aminoquinoline used for the prevention and therapy of malaria. It is also effective in extraintestinal amebiasis and as an antiinflammatory agent for therapy of rheumatoid arthritis and lupus erythematosus. This molecule is not associated with serum enzyme elevations and is an extremely rare cause of clinically apparent acute liver injury.,CHEMBL76,,
+[N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O],NCCCN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FKJVYOFPTRGCSP-UHFFFAOYSA-N,21088.0,This molecule appears as a colorless liquid with a faint fishlike odor. May burn though it may require some effort to ignite. Corrosive to tissue. Produces toxic oxides of nitrogen during combustion.,CHEMBL3186851,,
+[N][C][=C][C][=C][C][=N][Ring1][=Branch1],Nc1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ICSNLGPSRYBMBD-UHFFFAOYSA-N,10439.0,"This molecule appears as white powder or crystals or light brown solid. (NTP, 1992), This molecule is a white or clear colored crystalline solid. It is soluble in water and alcohol. It is toxic by ingestion and by inhalation of the dust. It is used to make pharmaceuticals and dyes.",CHEMBL21619,,8887.0
+[C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2],CCOc1ccc(OCC)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZIMKMIAIVORSSX-UHFFFAOYSA-N,,,CHEMBL3183824,,
+[O][=C][Branch1][C][O-1][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S],O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TYCNXOAPQGVAQU-UHFFFAOYSA-M,,,,O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,
+[N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],N#CC(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DRUIESSIVFYOMK-UHFFFAOYSA-N,11011.0,"This molecule is a clear pale yellow liquid. (NTP, 1992)",CHEMBL1330912,,
+[N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],NC(=O)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UPQQXPKAYZYUKO-UHFFFAOYSA-N,,,CHEMBL331157,,
+[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],Nc1nc(-c2ccccc2)cs1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,,0.0,1.0,0.0,PYSJLPAOBIGQPK-UHFFFAOYSA-N,,,CHEMBL175296,,103632.0
+[C][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(=O)C(Cl)(Cl)Cl,0.0,0.0,0.0,,,,,,0.0,0.0,1.0,0.0,SMZHKGXSEAGRTI-UHFFFAOYSA-N,,,CHEMBL3185648,,
+[C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,MKYQPGPNVYRMHI-UHFFFAOYSA-N,6025.0,This molecule is a stilbenoid.,CHEMBL3115201,,
+[C][C][O][C][C][O][C][Branch1][C][C][=O],CCOCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SVONRAPFKPVNKG-UHFFFAOYSA-N,8095.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point of 120 °F. Less dense than water. Vapors are heavier than air.,CHEMBL1427293,,
+[C][C][C][C][C][C][Br],CCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MNDIARAMWBIKFW-UHFFFAOYSA-N,8101.0,"This molecule is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)",CHEMBL3187491,,
+[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,0.0,0.0,,,1.0,,,1.0,0.0,1.0,1.0,,IUGDILGOLSSKNE-UHFFFAOYSA-N,76302.0,"This molecule is a bisphenol. It is functionally related to a 1,1,1-trichloro-2,2-diphenylethane.",CHEMBL196585,,118732.0
+[C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IKGXIBQEEMLURG-NVPNHPEKSA-N,5280805.0,"This molecule is a rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a rutinoside.",CHEMBL226335,,
+[C][C][N][C][C][O],CCNCCO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MIJDSYMOBYNHOT-UHFFFAOYSA-N,8072.0,This molecule appears as a colorless liquid with an amine-like odor. Slightly less dense than water. May mildly irritate skin and eyes. At high temperature may decompose to yield toxic oxides of nitrogen.,CHEMBL3188262,,
+[C][C][C][C][C][C][Ring1][=Branch1],C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XDTMQSROBMDMFD-UHFFFAOYSA-N,8078.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Used to make nylon, as a solvent, paint remover, and to make other chemicals. Flash point -4 °F. Density 6.5 lb / gal (less than water) and insoluble in water. Vapors heavier than air., This molecule is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound., This molecule is a natural product found in Helichrysum odoratissimum, Terminalia chebula, and other organisms with data available., This molecule is found in kohlrabi. Diluent in colour additive mixtures for food use. This molecule has been shown to exhibit beta-oxidant, anti-nociceptive and antibiotic functions (A7840, A7841, A7842). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL15980,,
+[N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O],Nc1cc(S(=O)(=O)O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULUIMLJNTCECJU-UHFFFAOYSA-N,7385.0,"Rhombic brown crystals. (NTP, 1992)",CHEMBL1455467,,
+[C][=C][C][=N][C][=C][Ring1][=Branch1],c1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JUJWROOIHBZHMG-UHFFFAOYSA-N,1049.0,"This molecule is a colorless liquid with an unpleasant smell. It can be made from crude coal tar or from other chemicals. This molecule is used to dissolve other substances. It is also used to make many different products such as medicines, vitamins, food flavorings, paints, dyes, rubber products, adhesives, insecticides, and herbicides. This molecule can also be formed from the breakdown of many natural materials in the environment., This molecule appears as a clear colorless to light yellow liquid with a penetrating nauseating odor. Vapors are heavier than air. Toxic by ingestion and inhalation. Combustion produces toxic oxides of nitrogen., This molecule is an azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has a role as an environmental contaminant. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene, an azaarene and a member of pyridines., This molecule is a natural product found in Castanopsis cuspidata, Coffea arabica, and other organisms with data available.",CHEMBL266158,,4784.0
+[C][O][C][O][C][O][Ring1][=Branch1],C1OCOCO1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGJSXRVXTHVRSN-UHFFFAOYSA-N,8081.0,Transparent crystals or white crystalline solid with a pleasant odor resembling the odor of chloroform. Melts at 62 °C; boils at 115 °C without polymerization. The cyclic trimer of formaldehyde.,CHEMBL1495792,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch2][P][N][C][=N][C][Branch2][#Branch1][=Branch2][N][C][=C][C][=C][Branch2][=Branch1][C][/C][=C][/C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring2][#C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][Ring2][Branch1][=N][C][=C][Ring2][=Branch1][Ring2],O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1,0.0,,0.0,0.0,0.0,,,0.0,0.0,,0.0,1.0,JTPVHPYPNZIZKG-OWOJBTEDSA-J,,,,O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1,
+[F][B][Branch1][C][F][F],FB(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTEOIRVLGSZEPR-UHFFFAOYSA-N,6356.0,"This molecule is a colorless gas with a pungent odor. It is toxic by inhalation. It is soluble in water and slowly hydrolyzed by cold water to give off hydrofluoric acid, a corrosive material. Its vapors are heavier than air. Prolonged exposure of the containers to fire or heat may result in their violent rupturing and rocketing.",CHEMBL2220705,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Clc1ccccc1-c1ccccc1Cl,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,JAYCNKDKIKZTAF-UHFFFAOYSA-N,25622.0,"Crystals. (NTP, 1992)",CHEMBL417802,,
+[C][C][C][C][O][C][C][C][C],CCCCOCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DURPTKYDGMDSBL-UHFFFAOYSA-N,8909.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Flash point below 141 °F. Less dense than water and insoluble in water. Vapors heavier than air. Irritates the eyes, nose, throat, and respiratory tract.",CHEMBL48132,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1],O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MMNWSHJJPDXKCH-UHFFFAOYSA-M,,,,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2],CC(=O)Oc1ccc(C(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SMIOEQSLJNNKQF-UHFFFAOYSA-N,83063.0,This molecule is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of acetophenones and a member of phenyl acetates. It is functionally related to an acetophenone.,CHEMBL2271145,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][S][=C][Ring2][Ring1][Ring2],CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YYULUYUZVZOOKX-UHFFFAOYSA-M,,,,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1,
+[C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1][Branch1][C][C][C],CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,,IKTHMQYJOWTSJO-UHFFFAOYSA-N,61585.0,This molecule is a member of indanes.,CHEMBL3188960,,
+[C][C][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][Ring1],CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,,,KHZRTXVUEZJYNE-UHFFFAOYSA-N,,,CHEMBL3186380,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)CNCC(CC)CCCC,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SAIKULLUBZKPDA-UHFFFAOYSA-N,7791.0,"This molecule is a clear colorless liquid with a slight ammonia-like odor. (NTP, 1992)",CHEMBL1330355,,
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C],CCCCn1cc[n+](C)c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XUAXVBUVQVRIIQ-UHFFFAOYSA-N,,,CHEMBL3306199,,
+[C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F,0.0,,,,,,,,,,1.0,,WYNCDLDEWVNKJX-UHFFFAOYSA-M,,,CHEMBL3185210,,
+[C][N][Branch1][C][C][N][=O],CN(C)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UMFJAHHVKNCGLG-UHFFFAOYSA-N,6124.0,"This molecule is produced by industry only in small amounts for research. At room temperature, it is a yellow liquid with no distinct odor. It was used to make rocket fuel, but this use was stopped after unusually high levels of this chemical were found in air, water, and soil samples collected near a rocket fuel manufacturing plant. It is used in some cosmetic and toiletry products and in cleansers.This molecule is unintentionally formed during various manufacturing processes and in air, water, and soil from reactions involving other chemicals called alkylamines. It is also found in some foods and may be formed in the body.",CHEMBL117311,,
+[C][C][N][Branch1][Ring1][C][C][N][=O],CCN(CC)N=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WBNQDOYYEUMPFS-UHFFFAOYSA-N,5921.0,This molecule is a clear slightly yellow liquid. Boiling point 175-177 °C. Can reasonably be anticipated to be a carcinogen. Used as a gasoline and lubricant additive and as an antioxidant and stabilizer in plastics.,CHEMBL164290,,
+[C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,1.0,,,0.0,1.0,0.0,1.0,,,ZYVGZWFCGPUVSH-UHFFFAOYSA-N,12040509.0,"cid is 12040509,compound_name is 1-Decyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide,cid_paras is 12040509,Molecular_Weight is 503.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 11,Exact_Mass is 503.13471767,Monoisotopic_Mass is 503.13471767,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 533,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3188796,,
+[C][C][C][Branch1][C][Cl][C][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Cl],CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,HPSUPGAVFFFPMQ-UHFFFAOYSA-N,,,CHEMBL3184710,,
+[O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DJKGDNKYTKCJKD-UHFFFAOYSA-N,8266.0,"This molecule appears as fine white free-flowing crystals or white powder. Odorless. (NTP, 1992)",CHEMBL462314,,189702.0
+[O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],OC(O)C(Cl)(Cl)Cl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RNFNDJAIBTYOQL-UHFFFAOYSA-N,2707.0,"Transparent colorless crystals or white crystalline solid. Aromatic penetrating slightly acrid odor and a slightly bitter caustic taste. Alcoholic solution (1 in 20) does not at once redden moistened blue litmus paper. (NTP, 1992)",CHEMBL455917,,
+[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@H1][C@H1][Branch1][=Branch2][C][C][C@@][Ring1][=Branch1][Ring1][=Branch2][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C@H1][Ring1][S][O],C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,RUDATBOHQWOJDD-BSWAIDMHSA-N,10133.0,"This molecule is a primary bile acid, synthesized in the liver and present in high concentrations in bile that is used therapeutically to dissolve cholesterol gallstones. Chronic therapy is associated with transient elevations in serum aminotransferase levels in up to 30% of patients, but chenodiol has been linked to only rare instances of clinically apparent liver injury with jaundice.",CHEMBL240597,,
+[O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N],O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,JCKYGMPEJWAADB-UHFFFAOYSA-N,2708.0,This molecule appears as white to pale beige crystalline or granular powder with a slight odor. Melting point 65-69 °C.,CHEMBL515,,
+[N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][Cl],Nc1cc(Cl)cc(C(=O)O)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSSBORCLYSCBJR-UHFFFAOYSA-N,8630.0,"Purplish white powder or light purple solid. (NTP, 1992)",CHEMBL446021,,
+[O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Cl],O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WIIZWVCIJKGZOK-RKDXNWHRSA-N,5959.0,"These molecules is a broad spectrum antibiotic introduced into clinical practice in 1948, but which was subsequently shown to cause serious and fatal aplastic anemia and is now used rarely and reserved for severe, life-threatening infections for which other antibiotics are not available. These molecules has also been linked to cases of acute, clinically apparent liver injury with jaundice, largely in association with aplastic anemia.",CHEMBL130,,
+[Cl][C][=C][Branch1][C][Cl][C@@][Branch1][C][Cl][C@H1][C@H1][Branch1][#Branch2][C][C][Branch1][C][Cl][C@@H1][Ring1][=Branch1][Cl][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H](CC(Cl)[C@@H]3Cl)C1(Cl)C2(Cl)Cl,0.0,,0.0,,,,,1.0,0.0,1.0,1.0,,BIWJNBZANLAXMG-PXXYCUNPSA-N,,,CHEMBL3185472,,
+[O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,0.0,,1.0,,0.0,1.0,,,0.0,1.0,1.0,1.0,UGNWTBMOAKPKBL-UHFFFAOYSA-N,8371.0,"This molecule is a yellow powder with a slight odor. (NTP, 1992)",CHEMBL192627,,115598.0
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,,,1.0,,,,1.0,,,1.0,,DXBLSHGDRZIBJZ-UHFFFAOYSA-N,46226173.0,This molecule is an organic tetrafluoroborate salt in which the cationic component is 1-dodecyl-3-methylimidazolium. It contains a 1-dodecyl-3-methylimidazolium.,CHEMBL595911,,
+[C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MFXLOVLEQJRXFP-UHFFFAOYSA-N,,,CHEMBL3184403,,
+[C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFTQQJUVYZPNRC-UHFFFAOYSA-N,,,CHEMBL3187643,,
+[C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C],CCCn1cc[n+](C)c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MXLZUALXSYVAIV-UHFFFAOYSA-N,,,,CCCn1cc[n+](C)c1C,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,0.0,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,,,0.0,RAASUWZPTOJQAY-UHFFFAOYSA-N,9164.0,This molecule is a carbopolycyclic compound.,CHEMBL166266,,
+[C][C][C][C][P+1][Branch1][Ring1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C],CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDCTYOLAEUHRGG-UHFFFAOYSA-M,,,CHEMBL3184281,,
+[C][C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O],CCC(C)(CCCC(C)C)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RBKRCARRXLFUGJ-UHFFFAOYSA-N,,,CHEMBL3187619,,
+[C][C][/C][=C][\C][C][O][C][Branch1][C][C][=O],CC/C=C\CCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NPFVOOAXDOBMCE-PLNGDYQASA-N,5363388.0,This molecule is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It is functionally related to a (Z)-hex-3-en-1-ol and an acetic acid.,CHEMBL2251454,,
+[C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O],CC(C)=C1CC[C@@H](C)CC1=O,,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NZGWDASTMWDZIW-MRVPVSSYSA-N,442495.0,This molecule is the (5R)-enantiomer of p-menth-4(8)-en-3-one.,CHEMBL2924219,,
+[C][C][/C][=C][/O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],CC/C=C1/OC(=O)c2ccccc21,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,NGSZDVVHIGAMOJ-BJMVGYQFSA-N,5373603.0,"This molecule is a clear yellow liquid. (NTP, 1992)",CHEMBL1373893,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1ccccc1C(=O)O,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,8373.0,"This molecule appears as pale yellow crystals or off-white flaky solid. (NTP, 1992)",CHEMBL114957,,
+[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N],CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NOCJXYPHIIZEHN-UHFFFAOYSA-N,56206.0,"This molecule is a quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a quinolone, a N-alkylpiperazine, a N-arylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic, a member of monofluorobenzenes and a monocarboxylic acid.",CHEMBL6259,,
+[C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][Ring1][C][=O][=C][Ring1][=C][O],Cc1ncc(COP(=O)(O)O)c(C=O)c1O,,,,,,,,0.0,,0.0,,,NGVDGCNFYWLIFO-UHFFFAOYSA-N,1051.0,"This molecule is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It is functionally related to a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-).",CHEMBL82202,,
+[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,KBZOIRJILGZLEJ-LGYYRGKSSA-N,644077.0,"This molecule is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has a role as a cardiovascular drug, a hematologic agent and a mitogen. It is a conjugate base of an argipressin(2+).",CHEMBL373742,,
+[C][C][N][C][=Branch2][Ring1][Ring1][=C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,0.0,,,,,,,1.0,,0.0,,1.0,JGLWGLKNDHZFAP-UHFFFAOYSA-N,5709760.0,"This molecule is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion.",CHEMBL578063,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=C][\C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][\C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C],CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C,0.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,OAIJSZIZWZSQBC-VGZTZVCKSA-N,,,,CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][O],O=C1c2ccccc2C(=O)N1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MNSGOOCAMMSKGI-UHFFFAOYSA-N,8354.0,This molecule is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It is functionally related to a phthalimide.,CHEMBL3183835,,
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O],O=c1[nH]c2ccccc2c(=O)o1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TXJUTRJFNRYTHH-UHFFFAOYSA-N,,,CHEMBL346059,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O],O=C(O)c1ccc2cc(O)ccc2c1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KAUQJMHLAFIZDU-UHFFFAOYSA-N,85557.0,This molecule is a naphthoic acid.,CHEMBL278950,,
+[C][C@@H1][C][C][C@H1][C@@H1][Branch1][C][C][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Branch1][Ring1][Branch2][O][O][Ring1][Branch2],C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4,0.0,0.0,0.0,,0.0,0.0,,,,,,,FIHJKUPKCHIPAT-AHRXUNLISA-N,,,CHEMBL1967249,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][Ring2][Ring1][Ring1],CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RCIMBBZXSXFZBV-UHFFFAOYSA-N,4855.0,"This molecule is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone antibiotic, a member of pyrrolidines, a tertiary amino compound, a monocarboxylic acid and a pyridopyrimidine.",CHEMBL311350,,
+[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],Cc1ccc(C#N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VCZNNAKNUVJVGX-UHFFFAOYSA-N,7724.0,"This molecule is a beige solid at 62.6 °F. (NTP, 1992), This molecule is a natural product found in Thulinella chrysantha with data available.",CHEMBL1386404,,257522.0
+[O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],Oc1ccc(Cc2ccccc2)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,HJSPWKGEPDZNLK-UHFFFAOYSA-N,,,CHEMBL611613,,
+[C][O][C][=C][C][Branch2][Branch1][C][C][=Branch1][C][=O][O][C][C][C][N][C][C][C][N][Branch2][Ring1][=N][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O][C],COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,,,,,,,,1.0,,0.0,,,QVZCXCJXTMIDME-UHFFFAOYSA-N,3074.0,"This molecule is a member of the class of diazepanes that is 1,4-diazepane substituted by 3-[(3,4,5-trimethoxybenzoyl)oxy]propyl groups at positions 1 and 4. It is a potent adenosine uptake inhibitor that exhibits antiplatelet, antianginal and vasodilator properties. It has a role as a vasodilator agent, a platelet aggregation inhibitor and a cardioprotective agent. It is a member of methoxybenzenes, a benzoate ester, a diester and a diazepane. It is a conjugate base of a dilazep(2+).",CHEMBL126075,,
+[C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C],CCC(O)C(C)(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMSVXZJWPVIVIV-UHFFFAOYSA-N,19871.0,"CID is 19871,compound_name is 2,2-Dimethyl-3-pentanol,cid_paras is 19871,Molecular_Weight is 116.2,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 116.12011513,Monoisotopic_Mass is 116.12011513,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 61.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1511411,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O],CCC(C)(C)C(=O)O,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VUAXHMVRKOTJKP-UHFFFAOYSA-N,11684.0,"This molecule is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.",CHEMBL286013,,
+[C][C][=C][C][Branch1][C][O][=C][C][=C][C][=Branch1][O][=C][C][Branch1][C][O][=C][Ring1][N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=Branch1][#Branch1][=C][Ring1][Branch2][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O],Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O,0.0,,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,1.0,ABLACSIRCKEUOB-UHFFFAOYSA-N,,,CHEMBL1320139,,240421.0
+[C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O],CC1CN(c2ccccc2)NC1=O,0.0,0.0,1.0,,1.0,0.0,,,0.0,0.0,0.0,0.0,ZZEYCGJAYIHIAZ-UHFFFAOYSA-N,,,CHEMBL1489664,,
+[C][C][N][C][C][C][C][Ring1][Branch1][=O],CCN1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFPGARUNNKGOBB-UHFFFAOYSA-N,17595.0,This molecule is a N-alkylpyrrolidine.,CHEMBL12221,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],O=S(=O)([O-])c1cc(O)ccc1O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,IKQCSJBQLWJEPU-UHFFFAOYSA-M,3625248.0,"cid is 3625248,compound_name is CID 3625248,cid_paras is 3625248,Molecular_Weight is 189.17,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 188.98576943,Monoisotopic_Mass is 188.98576943,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 228,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])c1cc(O)ccc1O,
+[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl],ClC(Cl)=C(Cl)Cl,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,CYTYCFOTNPOANT-UHFFFAOYSA-N,31373.0,This molecule is a manufactured chemical that is widely used for dry cleaning of fabrics and for metal-degreasing. It is also used to make other chemicals and is used in some consumer products.,CHEMBL114062,,
+[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl],ClC(Cl)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QPFMBZIOSGYJDE-UHFFFAOYSA-N,6591.0,"This molecule is a manufactured, colorless, dense liquid that does not burn easily. It is volatile and has a sweet odor. In the past, it was used in large amounts to produce other chemicals, as an industrial solvent to clean and degrease metals, and as an ingredient in paints and pesticides. Commercial production of 1,1,2,2-tetrachloroethane for these uses has stopped in the United States. It presently is used only as a chemical intermediate in the production of other chemicals.",CHEMBL47258,,22402.0
+[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][Ring1][#C],Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,HGUFODBRKLSHSI-UHFFFAOYSA-N,15625.0,"This molecule appears as white crystals or tan crystalline powder. (NTP, 1992)",CHEMBL30327,,14806.0
+[N][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S][Cl],Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,0.0,,1.0,1.0,,0.0,,1.0,1.0,1.0,1.0,1.0,UXOXUHMFQZEAFR-UHFFFAOYSA-N,27465.0,This molecule is a member of biphenyls and a dichlorobenzene.,CHEMBL3186078,,
+[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClCC(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QVLAWKAXOMEXPM-UHFFFAOYSA-N,12418.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL155816,,
+[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,1.0,,0.0,,,0.0,0.0,1.0,1.0,MLGCXEBRWGEOQX-UHFFFAOYSA-N,8305.0,"This molecule is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes.",CHEMBL437926,,
+[O][=C][=N][C][C][C][C][C][C][N][=C][=O],O=C=NCCCCCCN=C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RRAMGCGOFNQTLD-UHFFFAOYSA-N,13192.0,"This molecule is a pale yellow liquid with a strong odor. It is an industrial chemical that is not known to occur naturally. It is also commonly known as HDI, 1,6-hexamethylene diisocyanate, 1,6-diisocyanatohexane, Mondur HX, and Desmodur H. This molecule is mainly used to make polyurethane foams and coatings. It is also used as a hardener in automobile and airplane paints.",CHEMBL1896533,,
+[N][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][=C][N],Nc1ccc(-c2ccc(N)c(N)c2)cc1N,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,,1.0,0.0,HSTOKWSFWGCZMH-UHFFFAOYSA-N,7071.0,This molecule is a member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has a role as a histological dye. It is a member of biphenyls and a substituted aniline.,CHEMBL1396955,,260213.0
+[O][C][C][C][C][C][O][Ring1][Branch1],OCC1CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSYVTEYKTMYBMK-UHFFFAOYSA-N,7360.0,"This molecule appears as a clear colorless liquid with a mild odor. Vapors are heavier than air., This molecule is a primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has a role as a protic solvent. It is a primary alcohol and a member of oxolanes., This molecule is a natural product found in Mangifera indica with data available.",CHEMBL2287521,,
+[O][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OC(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHIHQLCVLOXUJW-UHFFFAOYSA-N,7167.0,This molecule is an acyclic carboxylic anhydride. It is functionally related to a benzoic acid.,CHEMBL3185530,,
+[O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],Oc1ccc(-c2ccc(O)cc2)cc1,0.0,0.0,0.0,,1.0,1.0,,1.0,1.0,0.0,1.0,1.0,VCCBEIPGXKNHFW-UHFFFAOYSA-N,7112.0,This molecule is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl.,CHEMBL76398,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O],CCOC(=O)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LZCLXQDLBQLTDK-UHFFFAOYSA-N,7344.0,"This molecule appears as a clear colorless liquid with a mild odor. Flash point 115 °F. Denser than water and soluble in water. Vapors heavier than air., This molecule is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It is functionally related to a 2-hydroxypropanoic acid., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Cocos nucifera and Camellia sinensis with data available.",CHEMBL3186323,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],Cc1cc(C)c(C)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SQNZJJAZBFDUTD-UHFFFAOYSA-N,7269.0,"This molecule appears as colorless crystals with a camphor-like odor. (NTP, 1992)",CHEMBL1797134,,
+[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,1.0,,INISTDXBRIBGOC-XMMISQBUSA-N,91768.0,"This molecule is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide.",CHEMBL1895592,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,7560.0,"This molecule is a member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a phenyl group while the other is substituted by two methyl groups. It is a herbicide used for the control of weeds in beetroot as well as various vegetable and ornamental crops. It has a role as an agrochemical, an environmental contaminant, a herbicide, a xenobiotic and a photosystem-II inhibitor.",CHEMBL1492698,,284725.0
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][Cl][=N][Ring1][Branch2],Nc1nc(N)nc(Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVFVNNKYKYZTJU-UHFFFAOYSA-N,18831.0,"This molecule is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a 1,3,5-triazine-2,4-diamine and a 2-chloro-1,3,5-triazine.",CHEMBL1872965,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0.0,0.0,1.0,,,0.0,0.0,,0.0,,1.0,0.0,HHMCAJWVGYGUEF-UHFFFAOYSA-N,27295.0,This molecule is an aromatic ether.,CHEMBL1892429,,
+[N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1ccc(O)cc1,0.0,0.0,1.0,,0.0,0.0,1.0,,1.0,1.0,1.0,1.0,PLIKAWJENQZMHA-UHFFFAOYSA-N,403.0,"This molecule appears as white or reddish-yellow crystals or light brown powder. Turns violet when exposed to light. (NTP, 1992), This molecule is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen., This molecule is a natural product found in Camellia oleifera with data available., This molecule is an amphoteric molecule and a reducing agent. Aminophenols are intermediates in the synthesis of dyes and can thus be found in numerous cosmetics products, particularly hair dyes. 4-aminophenol is considered a minor nephrotoxic metabolite of phenacetin and acetaminophen (paracetamol) in man. This molecule can undergo autoxidations and metal-catalyzed and enzymatic oxidations in man to produce reactive oxygen species. (A7848) (L1882)",CHEMBL1142,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Nc1ccccc1O,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,1.0,,CDAWCLOXVUBKRW-UHFFFAOYSA-N,5801.0,"This molecule appears as off-white crystals or beige powder. (NTP, 1992), This molecule is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite., This molecule is a natural product found in Euglena gracilis with data available., This molecule is an amphoteric molecule and a reducing agent. It is a useful reagent for the synthesis of dyes and heterocyclic compounds. As it is used synthesis of dyes, it can often be found in cosmetic products such as hair dyes. (L1882)",CHEMBL28319,,
+[C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][Br][=C][Ring1][N][C][=C][C][Branch1][C][Br][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][Br][=C][Ring1][N],CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,0.0,0.0,0.0,1.0,,0.0,,,0.0,1.0,1.0,1.0,RVHUMFJSCJBNGS-UHFFFAOYSA-N,,,CHEMBL216852,,
+[N][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N],Nc1nc2ccc([N+](=O)[O-])cc2s1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,GPNAVOJCQIEKQF-UHFFFAOYSA-N,22704.0,"This molecule appears as orange crystals or yellow powder. (NTP, 1992)",CHEMBL318275,,55795.0
+[N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Nc1cccc(O)c1,,,,,,0.0,,0.0,0.0,0.0,0.0,0.0,CWLKGDAVCFYWJK-UHFFFAOYSA-N,11568.0,"This molecule appears as white crystals or off-white flakes. (NTP, 1992), This molecule is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group., This molecule is an amphoteric molecule and a reducing agent. Aminophenols are intermediates in the synthesis of dyes and can thus be found in numerous cosmetics products, particularly hair dyes. (L1882)",CHEMBL269755,,1994.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O],CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,RDQSIADLBQFVMY-UHFFFAOYSA-N,12867.0,"This molecule is a member of 1,4-benzoquinones.",CHEMBL3185121,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JGBJHRKCUKTQOE-UHFFFAOYSA-N,,,CHEMBL3187945,,
+[C][C][C][Branch1][Ring1][C][O][C][O][C][O][C][Ring1][Branch2],CCC1(CO)COCOC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BGFBWRWYROQISE-UHFFFAOYSA-N,78860.0,This molecule is a member of dioxanes.,CHEMBL3188470,,
+[Cl][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,YCOYDOIWSSHVCK-UHFFFAOYSA-N,151194.0,"This molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.",CHEMBL101253,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1].[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,MQYLFDNDDBYJJI-PUCOCQGBSA-N,,,,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][Branch1][C][C][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][=C][Ring1][O],C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,0.0,0.0,0.0,,,0.0,0.0,1.0,,1.0,,1.0,VEBCLRKUSAGCDF-UHFFFAOYSA-N,,,CHEMBL3184120,,
+[C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O],CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RAGOYPUPXAKGKH-AGDNISCASA-N,147912.0,"This molecule is only found in individuals that have used or taken this drug. It is a triazole antifungal drug that is used to treat invasive infections by Candida species and Aspergillus species in severely immunocompromised patients.As a triazole antifungal agent, posaconazole exerts its antifungal activity through blockage of the cytochrome P-450 dependent enzyme, sterol 14alpha-demethylase, in fungi by binding to the heme cofactor located on the enzyme. This leads to the inhibition of the synthesis of ergosterol, a key component of the fungal cell membrane, and accumulation of methylated sterol precursors. This results in inhibition of fungal cell growth and ultimately, cell death.",CHEMBL221872,,
+[O][C@@H1][Branch2][Ring1][=Branch2][C][N][C][C@H1][Branch1][C][O][C@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O],O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,0.0,KOHIRBRYDXPAMZ-YHDSQAASSA-N,9844194.0,"This molecule is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (S,R,R,R)-nebivolol.",CHEMBL2365658,,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=C][Ring1][S],CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AMKVXSZCKVJAGH-UHFFFAOYSA-N,4440.0,"This molecule is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.",CHEMBL1278,,
+[C][C][=C][C][Branch2][Ring2][#C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch2][O],Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QSRJVOOOWGXUDY-UHFFFAOYSA-N,,,CHEMBL3187604,,
+[O][C][C][S][C][S][C][C][O],OCCSCSCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GAECBAMNQFGJIM-UHFFFAOYSA-N,,,,OCCSCSCCO,
+[C][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],C=CC(=O)N1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLPJNCYCZORXHG-UHFFFAOYSA-N,,,CHEMBL3187188,,
+[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,1.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UREBDLICKHMUKA-DVTGEIKXSA-N,9782.0,"This molecule is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.",CHEMBL632,,
+[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,UIEATEWHFDRYRU-UHFFFAOYSA-N,2351.0,"These molecules is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines.",CHEMBL1008,,
+[Cl][Zr][Branch1][C][Cl][Branch1][Branch2][C][=C][C][=C][C][Ring1][Branch1][C][C][=C][C][=C][Ring1][Branch1],Cl[Zr](Cl)(C1=CC=CC1)C1C=CC=C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LMKLOQOWEOYSSR-UHFFFAOYSA-L,,,,Cl[Zr](Cl)(C1=CC=CC1)C1C=CC=C1,
+[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,,0.0,XMAYWYJOQHXEEK-OZXSUGGESA-N,456201.0,"This molecule is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2R,4S)-configuration. It is an enantiomer of a (2S,4R)-ketoconazole.",CHEMBL75,,2392.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0.0,,1.0,1.0,,,,1.0,0.0,1.0,,,VNFPBHJOKIVQEB-UHFFFAOYSA-N,2812.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.",CHEMBL104,,
+[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][S][Zn][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],0.0,1.0,,,,1.0,1.0,,1.0,1.0,1.0,1.0,OTPSWLRZXRHDNX-UHFFFAOYSA-L,26041.0,"This molecule is a fine beige granules. (NTP, 1992)",CHEMBL1200471,,225084.0
+[O][=S][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BELBBZDIHDAJOR-UHFFFAOYSA-N,4766.0,"This molecule is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a member of phenols, a sultone and an arenesulfonate ester.",CHEMBL258921,,
+[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,VPWNQTHUCYMVMZ-UHFFFAOYSA-N,6626.0,"This molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It is functionally related to a diphenyl sulfone., This molecule is a natural product found in Trypanosoma brucei with data available.",CHEMBL384441,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][O][Ring1][Ring1],C=C(C)C(=O)OCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VOZRXNHHFUQHIL-UHFFFAOYSA-N,7837.0,"This molecule is a colorless liquid with a fruity odor. Floats on water. (USCG, 1999)",CHEMBL1333073,,
+[C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][Ring1][S],COc1ccc(C(=O)c2ccccc2O)c(O)c1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,MEZZCSHVIGVWFI-UHFFFAOYSA-N,8569.0,"This molecule is a yellow powder. (NTP, 1992)",CHEMBL1326877,,
+[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(c1ccccc1O)c1ccccc1O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,YIYBRXKMQFDHSM-UHFFFAOYSA-N,70038.0,This molecule is a member of benzophenones.,CHEMBL124241,,
+[C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][#C],COc1ccc(C(=O)c2ccccc2)c(O)c1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,DXGLGDHPHMLXJC-UHFFFAOYSA-N,4632.0,"This molecule appears as white to off-white or light yellow powder. (NTP, 1992)",CHEMBL1625,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=C(c1ccccc1)c1ccc(O)cc1O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,,0.0,ZXDDPOHVAMWLBH-UHFFFAOYSA-N,8572.0,This molecule is a member of benzophenones.,CHEMBL1392,,118746.0
+[N][C][=N][N][=C][Branch1][C][N][NH1][Ring1][=Branch1],Nc1nnc(N)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PKWIYNIDEDLDCJ-UHFFFAOYSA-N,15078.0,"This molecule appears as colorless crystals. (NTP, 1992), This molecule is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine., This molecule is a cytostatic triazole derivative antimetabolite. This molecule scavenges tyrosine free radicals, thereby inhibiting mammalian ribonucleotide reductase activity and DNA synthesis. (NCI04)",CHEMBL56973,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=N][S][Ring1][Branch1],O=C(Nc1ccccc1)Nc1cnns1,0.0,0.0,1.0,,,0.0,0.0,,0.0,0.0,1.0,,HFCYZXMHUIHAQI-UHFFFAOYSA-N,40087.0,This molecule is a member of ureas.,CHEMBL505661,,188064.0
+[C][C][Branch1][C][C][C][C][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1],CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PPDBOQMNKNNODG-UHFFFAOYSA-N,86233.0,"This molecule is a seed treatment fungicide for the control of common bunt, loose smut and covered smut on barley, oats and wheat by inhibiting sterol demethylation.",CHEMBL2356309,,
+[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PTFJIKYUEPWBMS-UHFFFAOYSA-N,41381.0,This molecule is a C-nitro compound.,CHEMBL1256703,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,ORNBQBCIOKFOEO-QGVNFLHTSA-N,8955.0,"This molecule is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane.",CHEMBL253363,,
+[C][N+1][Branch1][S][C][C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][S],C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XSBSKEQEUFOSDD-UHFFFAOYSA-N,5850.0,This molecule is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.,CHEMBL1271,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N],Cc1cccc(C)c1NC(=O)C(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BUJAGSGYPOAWEI-UHFFFAOYSA-N,38945.0,"This molecule is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker.",CHEMBL1762,,
+[C][C][C][C][=N][C][=C][Branch1][O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=N][Ring1][#C],CCCc1ncc(C[n+]2ccccc2C)c(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IPZFPROOBOUEIG-UHFFFAOYSA-N,2178.0,"This molecule is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.",CHEMBL1179735,,
+[O][=C][O][C][Branch2][Ring2][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][C][=C][Ring1][N][C][=C][Branch1][C][Br][C][Branch1][C][O-1][=C][Ring1][Branch2][Hg][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],O=C1OC2(c3cc(Br)c([O-])cc3Oc3c2cc(Br)c([O-])c3[Hg]O)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,GWQCGQYPYHOMSJ-UHFFFAOYSA-K,,,,O=C1OC2(c3cc(Br)c([O-])cc3Oc3c2cc(Br)c([O-])c3[Hg]O)c2ccccc21,
+[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O],C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,QPOFIDVRLWJICD-XDELLUAHSA-N,6604472.0,"cid is 6604472,compound_name is CID 6604472,cid_paras is 6604472,Molecular_Weight is 419.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 9,Exact_Mass is 419.24604391,Monoisotopic_Mass is 419.24604391,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 375,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL1317618,,
+[C][O][C][=C][C][=Branch1][C][=O][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],COC1=CC(=O)OC(CCc2ccccc2)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VOOYTQRREPYRIW-UHFFFAOYSA-N,98356.0,"This molecule is a natural product found in Piper methysticum, Alnus sieboldiana, and Piper majusculum with data available.",CHEMBL1338909,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring2][Ring1][#Branch2],COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RTCOGUMHFFWOJV-UHFFFAOYSA-N,73281.0,"This molecule is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.",CHEMBL2251450,,
+[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@@][Ring1][P][Ring2][Ring1][Ring2][C],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,KXGVEGMKQFWNSR-LLQZFEROSA-M,9548661.0,This molecule is a bile acid anion and a cholanic acid anion. It has a role as a human metabolite. It is a conjugate base of a deoxycholic acid.,,CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGOVYLWUIBMPGK-UHFFFAOYSA-N,2998.0,This molecule is a capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays. It has a role as a lachrymator. It is a capsaicinoid and a member of phenols.,CHEMBL75124,,
+[O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][Branch1][Ring1][O][O][C][C][O][Ring1][#C],O=P1(N(CCCl)CCCl)NC(OO)CCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VPAWVRUHMJVRHU-UHFFFAOYSA-N,38347.0,"This molecule is a phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, a metabolite and a drug allergen. It is a phosphorodiamide, a nitrogen mustard, a peroxol and an organochlorine compound.",CHEMBL61511,,
+[C][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C][Branch1][C][C][=C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)/C(C)=C/C1C(C)=CCCC1(C)C,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JRJBVWJSTHECJK-PKNBQFBNSA-N,5372174.0,This molecule is a sesquiterpenoid.,CHEMBL3183353,,
+[C][C][=Branch1][C][=O][O-1].[Na+1],CC(=O)[O-].[Na+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VMHLLURERBWHNL-UHFFFAOYSA-M,517045.0,This molecule is an organic sodium salt. It contains an acetate.,CHEMBL1354,,
+[C][C][=Branch1][C][=O][O-1].[K+1],CC(=O)[O-].[K+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SCVFZCLFOSHCOH-UHFFFAOYSA-M,517044.0,This molecule is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate.,CHEMBL1201058,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][O][C][#C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C],CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,LXOFYPKXCSULTL-UHFFFAOYSA-N,,,CHEMBL2143891,,
+[C][=C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],C=C1CCC2CC1C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTARULDDTDQWMU-UHFFFAOYSA-N,14896.0,This molecule is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has a role as a plant metabolite.,CHEMBL501351,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ONMOULMPIIOVTQ-UHFFFAOYSA-M,3906961.0,This molecule is an organosulfur compound and a sulfonic acid derivative.,,O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1,
+[C][=C][C][N][C][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C],C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,OZYUPQUCAUTOBP-QXAKKESOSA-N,5359371.0,This molecule is a morphinane alkaloid.,CHEMBL1254682,,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S],CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,HDOZVRUNCMBHFH-UHFFFAOYSA-N,5736.0,"This molecule is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.",CHEMBL285802,,
+[O][=C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O],O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,MVWVFYHBGMAFLY-UHFFFAOYSA-N,60854.0,This molecule is an atypical antipsychotic used in the treatment of adults with schizophrenia and bipolar disorder. Use of ziprasidone has not been consistently associated with serum enzyme elevations but has been linked to rare instances of hypersensitivity reactions accompanied by mild-to-moderate acute liver injury.,CHEMBL708,,
+[C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Branch1][C][O][C][Branch1][C][N][=O],CC(c1cc2ccccc2s1)N(O)C(N)=O,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,MWLSOWXNZPKENC-UHFFFAOYSA-N,60490.0,This molecule is an antiinflammatory leukotriene pathway inhibitor classified as an inhibitor of the enzyme 5-lipoxygenase that is used in the treatment of asthma and allergic rhinitis. This molecule has been linked to rare cases of drug induced liver disease and is considered to be contraindicated in patients with active liver disease.,CHEMBL93,,
+[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPJKCIUCZWXJDR-UHFFFAOYSA-N,3902.0,"This molecule is a nonsteroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer, usually after resection and after failure of tamoxifen. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury., This molecule is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor., This molecule is an oral non-steroidal type II aromatase inhibitor first described in the literature in 1990. It is a third generation aromatase inhibitor like [exemestane] and [anastrozole], meaning it does not significantly affect cortisol, aldosterone, and thyroxine.  Letrozole was granted FDA approval on 25 July 1997., This molecule is an Aromatase Inhibitor. The mechanism of action of letrozole is as an Aromatase Inhibitor., This molecule is a nonsteroidal inhibitor of estrogen synthesis with antineoplastic activity. As a third-generation aromatase inhibitor, letrozole selectively and reversibly inhibits aromatase, which may result in growth inhibition of estrogen-dependent breast cancer cells. Aromatase, a cytochrome P-450 enzyme localized to the endoplasmic reticulum of the cell and found in many tissues including those of the premenopausal ovary, liver, and breast, catalyzes the aromatization of androstenedione and testosterone into estrone and estradiol, the final step in estrogen biosynthesis., This molecule is an oral non-steroidal aromatase inhibitor that has been introduced for the adjuvant treatment of hormonally-responsive breast cancer. Estrogens are produced by the conversion of androgens through the activity of the aromatase enzyme. Letrozole blocks production of estrogens in this way by competitive, reversible binding to the heme of its cytochrome P450 unit. The action is specific, and letrozole does not reduce production of mineralo- or corticosteroids. In contrast, the antiestrogenic action of tamoxifen, the major medical therapy prior to the arrival of aromatase inhibitors, is due to its interfering with the estrogen receptor, rather than inhibiting estrogen production. Letrozole is approved by the United States Food and Drug Administration (FDA) for the treatment of local or metastatic breast cancer that is hormone receptor positive or has an unknown receptor status in postmenopausal women. Side effects include signs and symptoms of hypoestrogenism. There is concern that long term use may lead to osteoporosis, which is why prescriptions of Letrozole are often accompanied by prescriptions of osteoporosis-fighting medication such as Fosamax. Letrozole has shown to reduce estrogen levels by 98 percent while raising testosterone levels. The anti-estrogen action of letrozole is preferred by athletes and bodybuilders for use during a steroid cycle to reduce bloating due to excess water retention and prevent the formation of gynecomastia related breast tissue that is a side effect of some anabolic steroids. Usage above 2.5 mg/day is known to potentially temporarily kill sex drive. Above 5mg/day for extended periods may cause kidney problems. Letrozole has also been shown to delay the fusing of the growth plates in adolescents. This may boost the effectiveness of growth hormone, and thus Letrozole is used to treat adolescents and children with short stature.",CHEMBL1444,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,UKLDJPRMSDWDSL-UHFFFAOYSA-L,16682738.0,"This molecule is a clear yellow viscous liquid. (NTP, 1992)",,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,
+[O][=C][Branch1][C][Cl][C][Branch1][C][Cl][Cl],O=C(Cl)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FBCCMZVIWNDFMO-UHFFFAOYSA-N,6593.0,This molecule is a colorless liquid with a pungent odor. Flash point 151 °F Boiling point 107-108 °F. Vapors are irritating to the eyes and mucous membranes. Corrosive to metals and tissue.,CHEMBL449486,,
+[N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],Nc1cc(Cl)ccc1Cl,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AVYGCQXNNJPXSS-UHFFFAOYSA-N,7262.0,"This molecule is a brown crystalline solid. (NTP, 1992)",CHEMBL1406206,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Nc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KQCMTOWTPBNWDB-UHFFFAOYSA-N,11123.0,"This molecule appears as beige crystals. (NTP, 1992)",CHEMBL1528820,,
+[C][C][C][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][=O],CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QXJKBPAVAHBARF-UHFFFAOYSA-N,,,CHEMBL513678,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,0.0,,,,,,,1.0,,,,,QQJDHWMADUVRDL-UHFFFAOYSA-N,,,CHEMBL1184109,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,SYTBZMRGLBWNTM-UHFFFAOYSA-N,3394.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) used in treatment of mild-to-moderate pain and symptoms of chronic arthritis. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.,CHEMBL563,,
+[C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZGIGZINMAOQWLX-NCZFFCEISA-N,638500.0,This molecule is a sesquiterpenoid.,CHEMBL3184169,,
+[N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MSWZFWKMSRAUBD-IVMDWMLBSA-N,439213.0,"This molecule is a popular nutritional supplement and natural component of cartilage that is frequently combined with chondroitin sulfate and used for osteoarthritis and nonspecific joint pain. This molecule has been implicated in isolated case reports in causing clinically apparent liver injury, but the role of glucosamine as opposed to other herbal components or contaminants has not been shown, and liver injury due to glucosamine or chondroitin must be very rare if it occurs at all.",CHEMBL493287,,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,3488.0,"This molecule is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has a role as a hypoglycemic agent, an anti-arrhythmia drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a N-sulfonylurea and a member of monochlorobenzenes.",CHEMBL472,,
+[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O],C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,0.0,,0.0,,,0.0,,,0.0,,,,XVULBTBTFGYVRC-HHUCQEJWSA-N,163263.0,"This molecule is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite.",CHEMBL294740,,
+[C][=C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][O],C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZYTMANIQRDEHIO-UTLUCORTSA-N,6553885.0,This molecule is a natural product found in Corymbia citriodora and Xenophyllum poposum with data available.,CHEMBL3560085,C=C(C)C1CCC(C)CC1O,
+[O][=PH1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=[PH](O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MLCHBQKMVKNBOV-UHFFFAOYSA-N,,,,O=[PH](O)c1ccccc1,
+[C][N][Branch1][C][C][C][C][C][#N],CN(C)CCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTPJEFOSTIKRSS-UHFFFAOYSA-N,15615.0,This molecule is a colorless liquid. Mp: -44.3 °C; bp: 171-172 °C. Density 0.87 g cm-3 at 20 °C). Water-soluble. Used in the manufacture of polyurethane foam. Excessive exposure leads to urologic and neurologic disorders.,CHEMBL2448942,,
+[C][O][Si][Branch1][Branch2][C][C][C][N][C][C][N][Branch1][Ring1][O][C][O][C],CO[Si](CCCNCCN)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHQOGHDTIVQXHL-UHFFFAOYSA-N,,,CHEMBL3188366,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O],CC(C)=CCCC(C)=CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZHYZQXUYZJNEHD-UHFFFAOYSA-N,9989.0,This molecule is a natural product found in Monocyclanthus vignei and Cymbopogon citratus with data available.,CHEMBL3182124,,
+[C][C][C][C][O][PH1][=Branch1][C][=O][O][C][C][C][C],CCCCO[PH](=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NFJPGAKRJKLOJK-UHFFFAOYSA-N,,,CHEMBL1901631,,
+[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][Branch1][C][C][C],Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,0.0,0.0,,1.0,,1.0,0.0,,,0.0,,0.0,UHWURQRPEIFIAK-UHFFFAOYSA-N,,,CHEMBL3188408,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ILQHIGIKULUQFQ-UHFFFAOYSA-N,2734228.0,This molecule is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is dodecyl.,CHEMBL1198668,,
+[N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1,,,,,,,,,,0.0,,,QXWYKJLNLSIPIN-YUMQZZPRSA-N,6999029.0,"cid is 6999029,compound_name is (2S,3S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate,cid_paras is 6999029,Molecular_Weight is 213.19,XLogP3 is -3.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 213.06372245,Monoisotopic_Mass is 213.06372245,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 229,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2355249,,
+[C][=C][S][C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=C][Ring1][P],c1csc(C2(N3CCCCC3)CCCCC2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JUZZEWSCNBCFRL-UHFFFAOYSA-N,62751.0,"This molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and thiophen-2-yl groups attached at position 1. A dissociative anaesthetic drug with halluccinogenic and stimulant effects. Its effects are similar to those of phencyclidine (PCP, an analogue with the thienyl group replaced by phenyl), but it is rather more potent. It has a role as a central nervous system stimulant, a neuroprotective agent, a hallucinogen and a NMDA receptor antagonist. It is a member of piperidines, a tertiary amino compound and a member of thiophenes.",CHEMBL279676,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,PVNIQBQSYATKKL-UHFFFAOYSA-N,11147.0,This molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It is functionally related to a hexadecanoic acid.,CHEMBL2002154,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][C][N][Ring1][Branch1][C],Cc1cccc(C)c1NC(=O)NC1=CCCN1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NVLYEUVHRBEXNK-UHFFFAOYSA-N,,,CHEMBL3184555,,
+[O-1][N+1][=C][C][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],[O-][n+]1cc[n+]([O-])c2ccccc21,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CKIHZSGJPSDCNC-UHFFFAOYSA-N,72073.0,This molecule is a quinoxaline derivative.,CHEMBL2104626,,
+[N][=C][Branch1][C][N][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],N=C(N)NCC1COc2ccccc2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HIUVKVDQFXDZHU-UHFFFAOYSA-N,16564.0,This molecule is a benzodioxine.,CHEMBL76725,,
+[C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][O][C][C][C][C][C][C][C][C][C][C][=C][Ring1][#C][C],CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,0.0,,,1.0,,,,1.0,,1.0,1.0,,CCEYVAPCYYFRMO-UHFFFAOYSA-N,,,CHEMBL3306576,,
+[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],CCOC(=O)Cc1ccc(-c2ccccc2)cc1,0.0,0.0,,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,NPPJLSILDPVHCM-UHFFFAOYSA-N,26436.0,This molecule is a member of biphenyls.,CHEMBL1886408,,
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I],O=C(O)CNC(=O)c1ccccc1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CORFWQGVBFFZHF-UHFFFAOYSA-N,8614.0,"This molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a N-acylglycine, an organoiodine compound and a member of benzamides. It is a conjugate acid of a 2-iodohippurate.",CHEMBL1681,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O],CC(C)(C)C(=O)NCCCC(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SRPNQDXRVRCTNK-UHFFFAOYSA-N,68888.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a gamma-amino acid.,CHEMBL1870796,,
+[C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CCNC(=O)NCc1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ATMWYLVZVAXVDZ-UHFFFAOYSA-N,,,CHEMBL1720937,,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],Oc1ccc2c(c1)Cc1ccccc1-2,1.0,0.0,,,1.0,1.0,0.0,1.0,,0.0,,1.0,ZDOIAPGLORMKTR-UHFFFAOYSA-N,75547.0,This molecule is a member of fluorenes.,CHEMBL3182722,,
+[C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][N],Cc1nnc(-c2ccccc2)c(=O)n1N,0.0,0.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,VHCNQEUWZYOAEV-UHFFFAOYSA-N,38854.0,"This molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide.",CHEMBL3187145,,
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(=O)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVKKTLBBYFABAZ-UHFFFAOYSA-N,520148.0,This molecule is a natural product found in Mentha spicata and Mentha longifolia with data available.,CHEMBL3183389,,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][C][I],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NVVZEKTVIXIUKW-UHFFFAOYSA-N,,,CHEMBL3185793,,
+[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][/C][=C][\C][C],C/C=C(\C)C(=O)OCC/C=C\CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNWQKXUWZWKUAY-JQEGGOPCSA-N,15461361.0,This molecule is a natural product found in Lonicera japonica with data available.,CHEMBL3183070,,
+[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C][C][C][C],CC/C=C\CCOC(=O)CCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGACQXBDYBCJCY-ALCCZGGFSA-N,5352543.0,This molecule is a fatty acid ester.,CHEMBL3187552,,
+[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][N][C][C][Ring2][Ring2][Ring2][=O],Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,1.0,,XYXJKPCGSGVSBO-UHFFFAOYSA-N,,,CHEMBL3184256,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],Cc1ccccc1C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXUNIGZDNWWYED-UHFFFAOYSA-N,10704.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1489405,,
+[C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGEKLUUHTZCSIP-SQLBVSGCSA-N,442460.0,This molecule is a monoterpenoid.,CHEMBL1439452,CC(=O)OC1CC2CCC1(C)C2(C)C,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],COC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VAMXMNNIEUEQDV-UHFFFAOYSA-N,8635.0,"This molecule is a clear colorless to tan liquid with an odor of grapes. Has light blue fluorescence. (NTP, 1992)",CHEMBL1493986,,285055.0
+[C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1].[C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNc1ccc(O)cc1.CNc1ccc(O)cc1,0.0,0.0,1.0,,0.0,,,1.0,,,1.0,,CGCCPBDOKDFPEL-UHFFFAOYSA-N,15787996.0,"cid is 15787996,compound_name is CID 15787996,cid_paras is 15787996,Molecular_Weight is 246.30,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 246.136827821,Monoisotopic_Mass is 246.136827821,Topological_Polar_Surface_Area is 64.5,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 77,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,CNc1ccc(O)cc1.CNc1ccc(O)cc1,
+[C][C][=C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],CC1=CC[C@@H]2C[C@H]1C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,GRWFGVWFFZKLTI-RKDXNWHRSA-N,82227.0,This molecule is the (+)-enantiomer of alpha-pinene. It has a role as a plant metabolite and a human metabolite. It is an enantiomer of a (-)-alpha-pinene.,CHEMBL1236329,,
+[C][O][C][=C][C][=C][O][C][Ring1][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][=C][=Ring1][#Branch1],COc1c2ccoc2cc2oc(=O)ccc12,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGEBZHIAGXMEMV-UHFFFAOYSA-N,2355.0,"Grayish-white microcrystalline powder or yellow fluffy solid. (NTP, 1992)",CHEMBL24171,,
+[C][C][Branch1][C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C],CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MQAHXEQUBNDFGI-UHFFFAOYSA-N,,,CHEMBL3560133,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O].[C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BVGLIYRKPOITBQ-ANPZCEIESA-N,25137901.0,These molecules is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-).,CHEMBL3182097,,
+[C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2],CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OJMMVQQUTAEWLP-KIDUDLJLSA-N,3000540.0,"This molecule is a carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a monocarboxylic acid amide, a pyrrolidinecarboxamide and a L-proline derivative.",CHEMBL1447,,
+[C][N][C@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],CN[C@]1(c2ccccc2Cl)CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YQEZLKZALYSWHR-ZDUSSCGKSA-N,182137.0,"This molecule is the S- (more active) enantiomer of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It is an enantiomer of a (R)-ketamine.",CHEMBL395091,,
+[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVHHQGIIZCJATJ-UHFFFAOYSA-N,26937.0,This molecule is an organic amino compound and a member of benzenes.,CHEMBL1474889,,
+[C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,,,,,,,,0.0,,0.0,,,XXSMGPRMXLTPCZ-UHFFFAOYSA-N,3652.0,This molecule is a derivative of chloroquine that has both antimalarial and antiinflammatory activities and is now most often used as an antirheumatologic agent in systemic lupus erythematosis and rheumatoid arthritis. This molecule therapy has not been associated with liver function abnormalities and is an extremely rare cause of clinically apparent acute liver injury.,CHEMBL1535,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,1.0,,,1.0,1.0,,,0.0,,1.0,,ISHXLNHNDMZNMC-VTKCIJPMSA-N,9568628.0,This molecule is a steroid. It derives from a hydride of an estrane.,CHEMBL1200807,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O],CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XWXYUMMDTVBTOU-UHFFFAOYSA-N,4493.0,"This molecule is a first generation, oral nonsteroidal antiandrogen similar in structure to flutamide that is used in the therapy of prostate cancer. This molecule is associated with a low rate of serum aminotransferase elevations during therapy and with rare instances of clinically apparent, acute liver injury.",CHEMBL1274,,
+[N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][S],NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,HXGBXQDTNZMWGS-RUZDIDTESA-N,444031.0,"This molecule is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of 1-benzofurans, a member of pyrrolidines and a monocarboxylic acid amide.",CHEMBL1346,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][=Branch1][C][=C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,GCKFUYQCUCGESZ-BPIQYHPVSA-N,6917715.0,"This molecule is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a female contraceptive drug.",CHEMBL1531,,
+[O][=C][Branch1][=C][O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,FBOUYBDGKBSUES-VXKWHMMOSA-N,154059.0,This molecule is a member of isoquinolines.,CHEMBL1734,,
+[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][C][N][C][=N][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][NH1][C][=Ring1][Branch2][Ring1][O],CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WPVFJKSGQUFQAP-GKAPJAKFSA-N,135413535.0,"This molecule is an antiviral medication used to treat cytomegalovirus infections. As the L-valyl ester of ganciclovir, it is actually a prodrug for ganciclovir. After oral administration, it is rapidly converted to ganciclovir by intestinal and hepatic esterases.",CHEMBL1201314,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][N],CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GJJFMKBJSRMPLA-HIFRSBDPSA-N,65833.0,This molecule is a member of acetamides.,CHEMBL252923,,158095.0
+[C][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][O][=O],CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WOXKDUGGOYFFRN-IIBYNOLFSA-N,110635.0,"This molecule is a pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has a role as an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and a vasodilator agent. It is a pyrazinopyridoindole and a member of benzodioxoles.",CHEMBL779,,
+[N][#C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][#C][Cl],N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.0,,0.0,,0.0,0.0,,,,,1.0,1.0,ZSZFUDFOPOMEET-UHFFFAOYSA-N,456389.0,This molecule is a nitrile.,CHEMBL284733,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCCCCN(CCO)CCO,0.0,,0.0,,,0.0,,,,,,,NKFNBVMJTSYZDV-UHFFFAOYSA-N,,,CHEMBL3186559,,
+[C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RGZSQWQPBWRIAQ-CABCVRRESA-N,442343.0,This molecule is a sesquiterpenoid.,CHEMBL1096927,,
+[O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FBPFZTCFMRRESA-FSIIMWSLSA-N,82170.0,This molecule is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol.,CHEMBL3188639,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][O],O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AAFXQFIGKBLKMC-UHFFFAOYSA-N,759280.0,"This molecule appears as yellow powder or solid. (NTP, 1992)",CHEMBL3183552,,
+[C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][S][C][=C][C][=Ring1][Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,LZNWYQJJBLGYLT-UHFFFAOYSA-N,54677971.0,"This molecule is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a heteroaryl hydroxy compound, a monocarboxylic acid amide, a member of pyridines and a thienothiazine.",CHEMBL302795,,
+[C][C][Branch1][C][C][C@][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch2],CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,USMNOWBWPHYOEA-MRTMQBJTSA-N,261491.0,"This molecule is the (1S,4R,5R)-stereoisomer of alpha-thujone. It is an enantiomer of a (+)-alpha-thujone.",CHEMBL1444078,,
+[C][C][C][C][C][N][C][=Branch1][C][=N][N][/N][=C][/C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2],CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,,,,,,,,0.0,,,,,IKBKZGMPCYNSLU-RGVLZGJSSA-N,135409453.0,"Novartis' brand name Zelnorm (tegaserod) had originally received approval from the US FDA in 2002 for the treatment of irritable bowel syndrome with constipation (IBS-C). It was, however, voluntarily withdrawn from widespread use in the US market in 2007 after concerns arose over the possibility that tegaserod could potentially cause dangerous cardiovascular events in patients. Since then, closer evaluations of the original data suggesting such cardiovascular risk have resulted in the limited reintroduction or 're-approval' of tegaserod for treatment of IBS-C specifically in female patients less than 65 years of age and whom are considered to be at a lower risk of a cardiovascular event than the broader population. Zelnorm (tegaserod) by Sloan Pharma subsequently gained re-approval in April of 2019. Nevertheless, tegaserod remains un-approved in certain regions.  Despite the relative complications involved in its history of regulatory approval, ever since its first introduction in 2002 tegaserod remains the only therapy for IBS-C that possesses the unique mechanism of action of acting on serotonin-4 (5-HT(4)) receptors in smooth muscle cells and in the gastrointestinal wall to facilitate actions like esophageal relaxation, peristaltic gut movement, and natural secretions in the gut, among others.",CHEMBL76370,,
+[C][C][Branch1][Ring1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(CO)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LOJHHQNEBFCTQK-UHFFFAOYSA-N,11788393.0,"cid is 11788393,compound_name is (R)-2-Phenoxypropan-1-OL,cid_paras is 11788393,Molecular_Weight is 152.19,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 152.083729621,Monoisotopic_Mass is 152.083729621,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 97.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186734,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GULNIHOSWFYMRN-UHFFFAOYSA-N,5457.0,This molecule appears as an oily liquid. Used (in the form of the hydrochloride) as an antihistamine.,CHEMBL1623738,,
+[C][C][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C],CC(CCO)CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BODRLKRKPXBDBN-UHFFFAOYSA-N,18938.0,This molecule is an aliphatic alcohol.,CHEMBL3187919,,
+[C][C][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O].[C][C][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O],CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,,,,,,,,0.0,,0.0,,,ZPPSNKXLCHJTDP-VDRMYRRPSA-N,,,,CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O,
+[C][C][C][C][C][C][C][C][Sn][Branch1][C][Cl][Branch1][C][Cl][C][C][C][C][C][C][C][C],CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,0.0,,,,,,0.0,1.0,,1.0,,,SBOSGIJGEHWBKV-UHFFFAOYSA-L,77080.0,"This molecule is an organotin compound. Tin is a chemical element with the symbol Sn and atomic number 50. It is a natural component of the earth's crust and is obtained chiefly from the mineral cassiterite, where it occurs as tin dioxide. (L307, L309)",,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][C][C][C@@H1][Ring1][O][C][Ring2][Ring1][P][O][C][O][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][N][C],COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,,,,,,,,,,0.0,,,YVPXVXANRNDGTA-WDYNHAJCSA-N,10206.0,This molecule is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.,CHEMBL449782,,
+[N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],N=C(Nc1ccccc1)Nc1ccccc1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,OWRCNXZUPFZXOS-UHFFFAOYSA-N,7594.0,This molecule is a white to cream-colored chalky powder. Bitter taste and slight odor.,CHEMBL77675,,
+[C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1],Cc1ccc(C)o1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSNUFIFRDBKVIE-UHFFFAOYSA-N,12266.0,"This molecule is a clear yellow oily liquid. Aromatic caustic odor. (NTP, 1992), These molecules is a member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups. It has a role as a human urinary metabolite, an antifungal agent, a bacterial metabolite, a fumigant, a fuel, a plant metabolite and a Maillard reaction product., This molecule is a natural product found in Mangifera indica, Picea abies, and other organisms with data available., These molecules is a maillard product These molecules has been identified as one of the components of cigar smoke with low cilatoxicity (ability to adversely affect the cilia in the respiratory tract that are responsible for removing foreign particles). Its blood concentration can be used as a biomarker for smoking. These molecules, together with 2,5-hexanedione and 4,5-dihydroxy-2-hexanone, is one of the main metabolites of hexane in humans, which play a role in the mechanism for the neurotoxicity of hexane. A derivative of furan, 2,5-dimethylfuran is a heterocyclic compound of the formula C6H8O. While it may be abbreviated DMF, it should not be confused with dimethylformamide. Recent advances have increased its attractiveness as a biofuel.",CHEMBL1416448,,265332.0
+[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,FQTLCLSUCSAZDY-SDNWHVSQSA-N,5284507.0,"This molecule is a farnesane sesquiterpenoid that is dodeca-1,6,10-triene which carries methyl groups at positions 3, 7 and 11 and a hydroxy group at position 3. It is a natural product that is present in various flowers and plants with a floral odor. Chemically, it exists in two geometric isomers, trans and cis forms. It is widely used in cosmetics (e.g. shampoos and perfumes), in non-cosmetic products (e.g. detergents and cleansers) and also as a food flavoring agent. It has a role as a flavouring agent, a cosmetic, a pheromone, a neuroprotective agent, an antifungal agent, an anti-inflammatory agent, an antihypertensive agent, an antioxidant, a volatile oil component, an insect attractant and a herbicide. It is a farnesane sesquiterpenoid, a tertiary allylic alcohol and a volatile organic compound.",CHEMBL25424,,11104.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C],CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,DNRJTBAOUJJKDY-UHFFFAOYSA-N,89440.0,This molecule is a member of tetralins.,CHEMBL3184267,,
+[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2],CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0.0,,0.0,1.0,,0.0,,,0.0,,0.0,1.0,UCFGDBYHRUNTLO-QHCPKHFHSA-N,60700.0,This molecule is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent.,CHEMBL84,,
+[O][C][C][N][C][C][O][C][C][Ring1][=Branch1],OCCN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KKFDCBRMNNSAAW-UHFFFAOYSA-N,61163.0,"This molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is a primary alcohol, a tertiary amino compound and a member of morpholines.",CHEMBL1821739,,
+[C][C][S][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C],CCSC(=O)N(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WARIWGPBHKPYON-UHFFFAOYSA-N,18055.0,This molecule is a tertiary amine.,CHEMBL3186553,,
+[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][#Branch2][O],CCCCc1c(C)nc(NCC)nc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BBXXLROWFHWFQY-UHFFFAOYSA-N,135424354.0,"This molecule is an aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a pyrimidone, a secondary amino compound and a pyrimidine fungicide.",CHEMBL1863416,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][O],CCCCC(CC)COCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OHJYHAOODFPJOD-UHFFFAOYSA-N,,,CHEMBL3184597,,
+[C][O][C][C][C][O][C][C][C][O][C],COCCCOCCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWDCKLXGUZOEGM-UHFFFAOYSA-N,,,CHEMBL3182517,,
+[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,1.0,1.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,PJVWKTKQMONHTI-UHFFFAOYSA-M,40468157.0,"This molecule is an organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (R)-warfarin. It is an enantiomer of a (S)-warfarin(1-).",,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,
+[C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCCc1ccc(OC)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBHWKXNXTURZCD-UHFFFAOYSA-N,7702.0,This molecule is a member of methoxybenzenes.,CHEMBL3185876,,
+[C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,WBHHMMIMDMUBKC-QJWNTBNXSA-M,25630959.0,"This molecule is a hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a ricinoleic acid.",,CCCCCCC(O)CC=CCCCCCCCC(=O)[O-],
+[O][=N][O-1],O=N[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IOVCWXUNBOPUCH-UHFFFAOYSA-M,946.0,"This molecule appears as colorless solutions or crystalline solids. Denser than water. Contact may cause irritation to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",,O=N[O-],
+[O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(CBr)c1ccc(O)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,LJYOFQHKEWTQRH-UHFFFAOYSA-N,,,CHEMBL102952,,60683.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][C][=C][Ring1][S],O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,0.0,0.0,0.0,1.0,,0.0,,,0.0,,,1.0,SVMGVZLUIWGYPH-UHFFFAOYSA-N,,,CHEMBL304432,,
+[C][C][O][C@H1][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O],CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,CXGTZJYQWSUFET-LJQANCHMSA-N,208901.0,"This molecule is a dual peroxisome proliferator-activated receptor alpha/gamma agonist which improves apolipoprotein levels in non-diabetic subjects with insulin resistance. This molecule is a proposed treatment for type 2 diabetes and has completed several phase III clinical trials, however in May 2006 AstraZeneca announced that they had discontinued further development.",CHEMBL3188513,,
+[C][C][C][N][C][C][Ring1][=Branch1].[O][=C][NH1][C][=N][C][NH1][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S][=Ring1][N],C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PLVRWVNQTYMHQU-UHFFFAOYSA-N,,,CHEMBL1516481,,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=C][Branch1][C][\C][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QXDAEKSDNVPFJG-UHFFFAOYSA-N,7588.0,This molecule is an aromatic ether.,CHEMBL127123,,75731.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HOKDBMAJZXIPGC-INIZCTEOSA-N,6992284.0,"cid is 6992284,compound_name is Levomequitazine,cid_paras is 6992284,Molecular_Weight is 322.5,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 322.15036988,Monoisotopic_Mass is 322.15036988,Topological_Polar_Surface_Area is 31.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 398,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186077,,
+[C][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C@H1][C][=Branch1][C][=O][C][=C][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C@][Ring1][S][Ring1][O][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C][C][Ring2][Ring1][P],COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2,0.0,,,,,1.0,,,1.0,,1.0,,WPTTVJLTNAWYAO-KPOXMGGZSA-N,400769.0,This molecule is a member of cyclohexenones.,CHEMBL1762621,,
+[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,,1.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,OFSXGKOMEGSTSE-YTAPOSPOSA-N,10406474.0,"cid is 10406474,compound_name is (9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,cid_paras is 10406474,Molecular_Weight is 364.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 364.20498756,Monoisotopic_Mass is 364.20498756,Topological_Polar_Surface_Area is 74.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 717,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183078,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][O-1],CCCCCCCCCC(=O)N[O-],0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,WIJRTYBNFZIXGO-UHFFFAOYSA-N,20298629.0,"cid is 20298629,compound_name is N-oxidodecanamide,cid_paras is 20298629,Molecular_Weight is 186.27,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 8,Exact_Mass is 186.149403881,Monoisotopic_Mass is 186.149403881,Topological_Polar_Surface_Area is 52.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 126.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCCC(=O)N[O-],
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2],CN(C)CCOc1ccccc1Cc1ccccc1.Nc1ccc(C(=O)O)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,JRVBTXQCSKBPEV-UHFFFAOYSA-N,,,CHEMBL3187221,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],FC(F)(F)c1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DGRVQOKCSKDWIH-UHFFFAOYSA-N,,,CHEMBL1301432,,
+[Cl][C][C][Br],ClCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBYHHJPAARCAIE-UHFFFAOYSA-N,7849.0,"This molecule is a clear colorless liquid with a sweet chloroform-like odor. (NTP, 1992)",CHEMBL160255,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=C(O)c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LULAYUGMBFYYEX-UHFFFAOYSA-N,447.0,"Crystals or fluffy white powder. (NTP, 1992)",CHEMBL20563,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=C(O)c1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IKCLCGXPQILATA-UHFFFAOYSA-N,8374.0,"Crystals or fine fluffy white powder. (NTP, 1992)",CHEMBL115243,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XRHGYUZYPHTUJZ-UHFFFAOYSA-N,6318.0,"Triclinic crystals or light fluffy white powder. (NTP, 1992)",CHEMBL618,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],FC(F)(F)c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YTCGOUNVIAWCMG-UHFFFAOYSA-N,7374.0,This molecule appears as a water-white liquid with an odor like moth balls. Insoluble in water and denser than water. Toxic by inhalation. Liquid contact may irritate skin and eyes.,CHEMBL1875215,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CC(=O)Oc1cccc(C)c1,,,,,,,,0.0,,0.0,,,OTGAHJPFNKQGAE-UHFFFAOYSA-N,67406.0,This molecule is a member of phenols and a benzoate ester.,CHEMBL447986,,
+[C][C][O][C][C][O][Ring1][=Branch1],C1COCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RYHBNJHYFVUHQT-UHFFFAOYSA-N,31275.0,"This molecule is a clear liquid that easily dissolves in water. It is used primarily as a solvent in the manufacture of chemicals and as a laboratory reagent; 1,4-dioxane also has various other uses that take advantage of its solvent properties. This molecule is a trace contaminant of some chemicals used in cosmetics, detergents, and shampoos. However, manufacturers now reduce 1,4-dioxane from these chemicals to low levels before these chemicals are made into products used in the home., This molecule appears as a clear colorless liquid with a faint ethereal odor. Flash point 55 °F. Slightly denser than water and soluble in water. Vapors heavier than air. Susceptible to autooxidation to form peroxides., This molecule is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane., This molecule is used as a solvent. Acute (short-term) inhalation exposure to high levels of 1,4-dioxane has caused vertigo, drowsiness, headache, anorexia and irritation of the eyes, nose, throat, and lungs in humans. It may also irritate the skin. Damage to the liver and kidneys has been observed in rats chronically (long-term) exposed in their drinking water. In three epidemiologic studies on workers exposed to 1,4-dioxane, the observed number of cancer cases did not differ from the expected cancer deaths. Tumors have been observed in orally exposed animals. EPA has classified 1,4-dioxane as a Group B2, probable human carcinogen., This molecule is a synthetic, volatile, colorless liquid that is miscible with water, most organic solvents, aromatic hydrocarbons and oils. It is used primarily as a stabilizer in chlorinated solvents. This molecule is also used as a solvent for numerous commercial products and as a wetting/dispersing agent in textile processing. In research, it is used in certain biological procedures such as liquid scintillation counting and the preparation of histological sections for microscopic examination. The primary routes of potential human exposure to 1,4-dioxane are inhalation, ingestion and dermal contact. Acute exposure to low levels of 1,4-dioxane vapors causes eye and nose irritation. Exposure to very high levels of these vapors can result in liver and kidney damage and death. It is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Zingiber mioga and Opuntia ficus-indica with data available., This molecule is used as a solvent in the manufacture of other chemicals and as a laboratory reagent. It is a trace contaminant of some chemicals used in cosmetics, detergents, and shampoos. (L1189)",CHEMBL453716,,
+[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N],Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,0.0,,,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,HOYRZHJJAHRMLL-UHFFFAOYSA-N,,,CHEMBL3183545,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CNMFHDIDIMZHKY-UHFFFAOYSA-N,69027.0,"CID is 69027,compound_name is Methyl pivalate,cid_paras is 69027,Molecular_Weight is 116.16,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 116.083729621,Monoisotopic_Mass is 116.083729621,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 89.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearcolorlessliquid;[Sigma-AldrichMSDS]",CHEMBL32422,,
+[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,DYSXLQBUUOPLBB-UHFFFAOYSA-N,11761.0,"This molecule appears as a yellow crystalline solid or an oily liquid consisting of the three isomers. Insoluble in water and denser than water. Produces toxic oxides of nitrogen during combustion. Toxic by skin absorption, ingestion or inhalation.",CHEMBL1531586,,
+[C][C][Branch1][C][Br][C][=Branch1][C][=O][O],CC(Br)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MONMFXREYOKQTI-UHFFFAOYSA-N,6992152.0,"cid is 6992152,compound_name is (R)-(+)-2-Bromopropionic acid,cid_paras is 6992152,Molecular_Weight is 152.97,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 151.94729,Monoisotopic_Mass is 151.94729,Topological_Polar_Surface_Area is 37.3,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 61.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182324,,
+[Br][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],Brc1ccc(Oc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JDUYPUMQALQRCN-UHFFFAOYSA-N,7565.0,This molecule appears as liquid. Freezing point 18 °C. Density 1.423 g / cm3. Insoluble or slightly soluble in water.,CHEMBL1873236,,
+[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,4740.0,"This molecule is a xanthine derivative that decreases the viscosity of blood and is used to treat symptoms of intermittent claudication due to peripheral vascular disease. This molecule has not been associated with serum enzyme elevations during therapy, but in several isolated case reports has been linked to clinically apparent liver injury.",CHEMBL628,,
+[O][=C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,,,1.0,0.0,0.0,,QPCDCPDFJACHGM-UHFFFAOYSA-N,3053.0,This molecule is a pentacarboxylic acid. It has a role as a copper chelator. It is a conjugate acid of a pentetate(1-).,CHEMBL780,,
+[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][N][C][Ring1][#Branch2][=O],CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WEXRUCMBJFQVBZ-UHFFFAOYSA-N,4737.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.",CHEMBL448,,
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDPHROOEEOARMN-UHFFFAOYSA-N,8180.0,This molecule is a white crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.,CHEMBL108030,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,1.0,LPEPZBJOKDYZAD-UHFFFAOYSA-N,3371.0,"This molecule is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is an aromatic amino acid and an organofluorine compound. It is functionally related to a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate acid of a flufenamate.",CHEMBL23588,,
+[C][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],COc1nc(NC(C)C)nc(NC(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISEUFVQQFVOBCY-UHFFFAOYSA-N,4928.0,"This molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It is functionally related to a 6-methoxy-1,3,5-triazine-2,4-diamine.",CHEMBL1486524,,
+[C][C][Branch1][C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O],CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,IIBYAHWJQTYFKB-UHFFFAOYSA-N,39042.0,"This molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant, a geroprotector and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It is functionally related to a propionic acid.",CHEMBL264374,,
+[Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,1.0,,CVUGPAFCQJIYDT-UHFFFAOYSA-N,13089.0,This molecule is a diarylmethane.,CHEMBL364900,,118734.0
+[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AKGGYBADQZYZPD-UHFFFAOYSA-N,17355.0,"This molecule is a natural product found in Aquilaria sinensis, Aquilaria malaccensis, and other organisms with data available.",CHEMBL1490851,,
+[C][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch2][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][#C][O],CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,,,,,,,,,,0.0,,,ULLNJSBQMBKOJH-SCNPRXQJSA-N,,,CHEMBL2360829,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C],Cc1ccc(N)cc1C,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DOLQYFPDPKPQSS-UHFFFAOYSA-N,7248.0,"This molecule appears as pale brown crystals or off-white solid. (NTP, 1992), These molecules is a primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. It is a dimethylaniline and a primary arylamine.",CHEMBL1230039,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VXFJYXUZANRPDJ-WTNASJBWSA-N,5484727.0,"This molecule is an oral angiotensin-converting enzyme (ACE) inhibitor used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL1519,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][O][C],COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,0.0,,,,0.0,0.0,,,1.0,,,0.0,NZHGWWWHIYHZNX-CSKARUKUSA-N,5282230.0,"This molecule is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has a role as an anti-asthmatic drug, a nephroprotective agent, an anti-allergic agent, a calcium channel blocker, an antineoplastic agent, an aryl hydrocarbon receptor agonist and a hepatoprotective agent. It is a member of cinnamamides, a dimethoxybenzene, an amidobenzoic acid and a secondary carboxamide. It is functionally related to an anthranilic acid.",CHEMBL415324,,
+[C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1],Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,NGBFQHCMQULJNZ-UHFFFAOYSA-N,41781.0,"This molecule is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It is functionally related to a 4-aminopyridine.",CHEMBL1148,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][P],COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TVYLLZQTGLZFBW-ZBFHGGJFSA-N,33741.0,This molecule is an opioid analgesic used for the therapy of mild-to-moderate pain. This molecule overdose can cause acute liver failure. Pharmacologic doses of tramadol has not been associated with cases of clinically apparent drug induced liver disease.,CHEMBL1066,,48480.0
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JXSJBGJIGXNWCI-UHFFFAOYSA-N,4004.0,"This molecule is an insecticide that does not occur naturally. Pure malathion is a colorless liquid, and technical-grade malathion, which contains >90% malathion and impurities in a solvent, is a brownish-yellow liquid that smells like garlic. This molecule is used to kill insects on farm crops and in gardens, to treat lice on humans, and to treat fleas on pets. This molecule is also used to kill mosquitos and Mediterranean fruit flies on (medflies) in large outdoor areas.",CHEMBL1200468,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WSORODGWGUUOBO-UHFFFAOYSA-N,15415.0,"This molecule is a colorless viscous oily liquid with a weak unpleasant odor. (NTP, 1992)",CHEMBL1331476,,243337.0
+[O][=C][C][=C][C][=Branch1][C][=O][NH1][NH1][Ring1][#Branch1],O=c1ccc(=O)[nH][nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGRDGMRNKXEXQD-UHFFFAOYSA-N,21954.0,"This molecule is an odorless white solid. Sinks in water. (USCG, 1999), This molecule is a pyridazinone., This molecule was introduced into agriculture in the 1950s as a major commercial herbicide and a depressant of plant growth. It is a plant growth regulator (sprout inhibitor) and herbicide, that acts by inhibiting cell division in plants. It is used to control sprouting of potatoes and onions, suckers in tobacco, and growth of weeds, grasses and trees in/along lawns, turf, ornamental plants, non-bearing citrus, utility and highway rights-of-way, airports and industrial land. Most of the maleic hydrazide used in the U.S. is applied to tobacco (86-88%), followed by potatoes (10%), It is used to control sucker growth on tobacco plants, retardation of flowering and prolongation of dormancy period.",CHEMBL1489913,,283977.0
+[S][=C][Branch1][C][S-1][N][C][C][N][C][=Branch1][C][=S][S-1].[Mn+2],S=C([S-])NCCNC(=S)[S-].[Mn+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YKSNLCVSTHTHJA-UHFFFAOYSA-L,3032581.0,"This molecule is a yellow powder or crystalline solid. It is denser than water. Contact may irritate skin, eyes and mucous membranes. It may be toxic by ingestion. Likely to generate heat spontaneously upon exposure to air or water. May be sufficient to ignite the material. This molecule is used as a fungicide. Formulations of This molecule include mixing it with many other chemicals such as sulfur, zinc oxide and others to desensitize it. This is done to make it easer for application.",,S=C([S-])NCCNC(=S)[S-].[Mn+2],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,LMJSLTNSBFUCMU-UHFFFAOYSA-N,5560.0,"This molecule is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic.",CHEMBL1054,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2],CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ALWKGYPQUAPLQC-UHFFFAOYSA-N,4456.0,"This molecule is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.",CHEMBL278020,,
+[O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C],O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IMZMKUWMOSJXDT-UHFFFAOYSA-L,2881.0,This molecule is the dicarboxylate anion of cromoglycic acid. It is a conjugate base of a cromoglycate(1-).,,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],Cc1ccccc1S(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LBLYYCQCTBFVLH-UHFFFAOYSA-M,3424274.0,"cid is 3424274,compound_name is Toluenesulfonate,cid_paras is 3424274,Molecular_Weight is 171.20,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 171.01159025,Monoisotopic_Mass is 171.01159025,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 201,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccccc1S(=O)(=O)[O-],
+[C][C][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C][Branch1][C][C][=O],CC(=O)O[AlH3](O)OC(C)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HQQUTGFAWJNQIP-UHFFFAOYSA-K,,,CHEMBL1532734,,
+[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C],COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.0,,,,,,,,0.0,0.0,,1.0,HPNSFSBZBAHARI-RUDMXATFSA-N,446541.0,"This molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It is functionally related to a hex-4-enoic acid. It is a conjugate acid of a mycophenolate.",CHEMBL866,,
+[C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ITVQAKZNYJEWKS-UHFFFAOYSA-N,33500.0,This molecule is a C-nitro compound.,CHEMBL1256764,,
+[C][C@H1][C][C][C@][Branch1][Branch1][N][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch2][C],C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,XYNPYHXGMWJBLV-VXPJTDKGSA-N,65576.0,"This molecule is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It is a conjugate base of a tomatidine(1+). It derives from a hydride of a tomatidane.",CHEMBL2165711,,
+[O][C][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@@H](O)C(O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HEBKCHPVOIAQTA-QWWZWVQMSA-N,94154.0,This molecule is the D-enantiomer of arabinitol. It is an enantiomer of a L-arabinitol.,CHEMBL3186162,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C=C(C)C(=O)NCCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZTGWJFIMGVKSN-UHFFFAOYSA-O,,,CHEMBL3305898,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1],Oc1ccc(Cl)c2cccnc12,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,CTQMJYWDVABFRZ-UHFFFAOYSA-N,2817.0,This molecule is a member of quinolines and an organochlorine compound.,CHEMBL225164,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O][C][Branch1][C][C][=O],CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NYIZXMGNIUSNKL-UHFFFAOYSA-N,68093.0,"This molecule is a carboxylic ester, a member of salicylates and a member of benzoic acids.",CHEMBL1451173,,
+[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][F],COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,WAZQAZKAZLXFMK-UHFFFAOYSA-N,3058754.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.",CHEMBL28636,,
+[O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,1.0,1.0,1.0,LDVVMCZRFWMZSG-UHFFFAOYSA-N,8606.0,"This molecule is a white solid dissolved in a liquid carrier. It is a water emulsifiable liquid. It can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard of this material is that it poses a threat to the environment. In case of release immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil to contaminate groundwater. It is used as a fungicide.",CHEMBL388676,,
+[O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Cl],O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,0.0,,0.0,,1.0,,,,,1.0,1.0,,JHRWWRDRBPCWTF-UHFFFAOYSA-N,17038.0,"This molecule is a white crystalline solid with a slight, but pungent odor. Mp: 162 °C. Practically insoluble in water. Only slightly soluble in organic solvents. Technical captafol is a wettable light tan powder that is used as a fungicide. Inhaled dust irritates the respiratory tract. Irritates skin and damages eyes. Acute oral toxicity in humans is low. Not persistent in the environment (decomposes with a half-life of 11 days in the soil). Highly toxic to fish and other aquatic organisms.",CHEMBL1893263,,
+[C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][/C][=C][/C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][O],COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YKPUWZUDDOIDPM-SOFGYWHQSA-N,1548943.0,"This molecule is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist.",CHEMBL294199,,
+[O][=C][C][C][C][C][C][N][Ring1][#Branch1],O=C1CCCCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBKVHLHDHHXQEQ-UHFFFAOYSA-N,7768.0,"This molecule is a clear to milky white-colored solution with a mild, disagreeable odor. Contact may cause slight irritation to skin, eyes, and mucous membranes. May be mildly toxic by ingestion. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. As a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. Used to make other chemicals., This molecule is a member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has a role as a human blood serum metabolite., This molecule is used in the manufacture of synthetic fibers. Acute (short-term) exposure to caprolactam may result in irritation and burning of the eyes, nose, throat, and skin in humans. Headaches, malaise, confusion, and nervous irritation have been observed in workers exposed to caprolactam by inhalation. Chronic (long-term) exposure of workers to caprolactam has been observed to cause peeling of the hands and some eye, nose, and throat irritation, but no other effects on general health. EPA has not classified caprolactam for carcinogenicity., This molecule is a natural product found in Vitis vinifera, Fagopyrum esculentum, and Nicotiana tabacum with data available.",CHEMBL276218,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CNC(=O)Oc1cccc2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,CVXBEEMKQHEXEN-UHFFFAOYSA-N,6129.0,"This molecule appears as a white crystalline solid. Insoluble in water. Combustible, although difficult to ignite. Toxic by inhalation (dust, etc.). Produces toxic oxides of nitrogen during combustion.",CHEMBL46917,,
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2],NC(=O)Nc1ccc([As](=O)(O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WWXBHTZSYYGCSG-UHFFFAOYSA-N,8480.0,"This molecule appears as white powder or solid. (NTP, 1992)",CHEMBL1331366,,
+[N][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)NNc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AVKHCKXGKPAGEI-UHFFFAOYSA-N,61002.0,This molecule is a member of phenylhydrazines.,CHEMBL1593719,,
+[N][N][C][Branch1][C][N][=O],NNC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DUIOPKIIICUYRZ-UHFFFAOYSA-N,5196.0,"This molecule is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a one-carbon compound, a member of ureas and a carbohydrazide.",CHEMBL903,,25944.0
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],CNC(=O)Oc1cccc2c1OC(C)(C)C2,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DUEPRVBVGDRKAG-UHFFFAOYSA-N,2566.0,"This molecule is an odorless white crystalline solid. Contact with skin may burn skin and eyes. When exposed to heat or flames it may emit toxic oxides of nitrogen. It is toxic by inhalation, skin contact, and/ or ingestion. It is used as a pesticide.",CHEMBL416081,,21659.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)[nH]c1ccccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UJOBWOGCFQCDNV-UHFFFAOYSA-N,6854.0,"This molecule appears as white crystals, plates, leaflets or light tan powder. Sublimes readily. Exhibits strong fluorescence and long phosphorescence on exposure to ultraviolet light. (NTP, 1992)",CHEMBL243580,,
+[N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CC(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NEBPTMCRLHKPOB-UHFFFAOYSA-N,,,CHEMBL3185477,,
+[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][O][C][Ring1][S][=Ring1][N][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P],O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,NBQKINXMPLXUET-UHFFFAOYSA-N,4887.0,This molecule is a member of chromones.,CHEMBL21333,,
+[C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][N],COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NFYQAEPHDGXJSY-UHFFFAOYSA-N,104143.0,"CID is 104143,compound_name is 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide,cid_paras is 104143,Molecular_Weight is 308.35,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 308.08307817,Monoisotopic_Mass is 308.08307817,Topological_Polar_Surface_Area is 99,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 417.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184412,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][I],O=C(O)c1cc(I)cc(I)c1I,0.0,0.0,,,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,ZMZGFLUUZLELNE-UHFFFAOYSA-N,6948.0,"These molecules is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has a role as a member of antiauxins. It is an organoiodine compound and a member of benzoic acids.",CHEMBL115079,,
+[O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CC(=O)C(F)(F)F)c1ccccc1,0.0,0.0,0.0,,1.0,0.0,,0.0,0.0,,1.0,0.0,VVXLFFIFNVKFBD-UHFFFAOYSA-N,,,CHEMBL421036,,
+[O][=C][C][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,0.0,1.0,1.0,,1.0,,1.0,,,1.0,1.0,1.0,AIGDHFJPKNZUOR-UHFFFAOYSA-N,,,CHEMBL3183759,,
+[O][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br],O=Cc1cc(O)ccc1Br,0.0,0.0,0.0,,1.0,0.0,,,0.0,0.0,,0.0,SCRQAWQJSSKCFN-UHFFFAOYSA-N,,,CHEMBL1982591,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCn1cc[n+](C)c1C.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KNIWGPCMWBGRBE-UHFFFAOYSA-N,,,CHEMBL3184343,,
+[O][C][C][C][C][C][C][C][C][C][C][C][C][Br],OCCCCCCCCCCCCBr,0.0,0.0,,0.0,0.0,0.0,,,0.0,,1.0,1.0,ASIDMJNTHJYVQJ-UHFFFAOYSA-N,,,CHEMBL1231267,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],COS(=O)(=O)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,OIRDBPQYVWXNSJ-UHFFFAOYSA-N,9526.0,"This molecule is a brown liquid. Insoluble in water. (NTP, 1992) This material is a very reactive methylating agent, also known as methyl triflate.",CHEMBL3185488,,
+[C][O][C@@H1][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][S][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][S][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Ring2][O],CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,1.0,0.0,0.0,,1.0,,0.0,,0.0,,0.0,0.0,IEMDOFXTVAPVLX-ADNGMUMBSA-N,158800.0,This molecule is a natural product found in Streptomyces kitasatoensis with data available.,,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,
+[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccc2cc(C)ccc2c1,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGYNBBAUIYTWBF-UHFFFAOYSA-N,11387.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.,CHEMBL194983,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][O],CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MDWVSAYEQPLWMX-UHFFFAOYSA-N,8372.0,This molecule is a diarylmethane.,CHEMBL1795577,,
+[C][C][C][C][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C],CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PCTRYMLLRKWXGF-UHFFFAOYSA-N,5522.0,This molecule is a pyrazolopyridine.,CHEMBL84567,,48259.0
+[C][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Branch1][=O],Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VSWPGAIWKHPTKX-UHFFFAOYSA-N,5387.0,This molecule is a benzodiazepine.,CHEMBL253978,,158131.0
+[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZEFNOZRLAWVAQF-UHFFFAOYSA-N,3092.0,"Yellowish, crystalline solid. Mp: 177 °C. Very slightly soluble in water. Soluble in acetone, acetonitrile, and dimethylformamide. Used as an anti-parasite drug for poultry. Store in a cool, ventilated place, away from acute fire hazards and easily oxidized materials.",CHEMBL472565,,
+[C][N][/C][=Branch2][Ring1][Branch2][=N][\C][=C][C][=C][Branch1][=N][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][=C][Ring1][=C][N][C][#N],CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUHPODZZKHQQET-UHFFFAOYSA-N,72124.0,This molecule is a pyridazinone.,CHEMBL1256712,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][S][C][C][N][C][C][=Branch1][C][=O][N][Branch1][=C][C][O][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=O],CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,1.0,OCOKWVBYZHBHLU-UHFFFAOYSA-N,5233.0,This molecule is an organic molecular entity.,CHEMBL1256871,,230636.0
+[C][N+1][=C][C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=Branch1][O][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][C][O][C][O][Ring1][Branch2][O][C][O][Ring2][Ring1][Branch1],C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,0.0,,1.0,,,1.0,,,,1.0,,,INVGWHRKADIJHF-UHFFFAOYSA-N,5154.0,"This molecule is a benzophenanthridine alkaloid, an alkaloid antibiotic and a botanical anti-fungal agent.",CHEMBL417799,,4134.0
+[O][=C][Branch2][Ring1][#C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,DKGZKTPJOSAWFA-UHFFFAOYSA-N,5265.0,"This molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone.",CHEMBL267930,,
+[O][=C][NH1][O][C][=C][Ring1][Branch1][C][C][N][C][Ring1][=Branch1],O=c1[nH]oc2c1CCNC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZXRVKCBLGJOCEE-UHFFFAOYSA-N,3448.0,This molecule is an oxazole.,CHEMBL312443,,
+[C][C][Branch1][=Branch1][C][O][C][C][O][O][C][C][O],CC(COCCO)OCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OQNWUUGFAWNUME-UHFFFAOYSA-N,10154203.0,This molecule is a triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH. It has a role as a nonionic surfactant.,CHEMBL3561695,,
+[C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MSOTUIWEAQEETA-UHFFFAOYSA-M,21723699.0,"cid is 21723699,compound_name is 4-Octylbenzenesulfonate,cid_paras is 21723699,Molecular_Weight is 269.38,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 269.1211407,Monoisotopic_Mass is 269.1211407,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is -1,Complexity is 284.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1,
+[C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,0.0,,0.0,,,1.0,,,,,,,NCYCYZXNIZJOKI-OVSJKPMPSA-N,638015.0,"This molecule is a retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a gap junctional intercellular communication inhibitor, a human metabolite and a mouse metabolite. It is a retinal and a vitamin A.",CHEMBL81379,,44572.0
+[C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2],CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,0.0,0.0,0.0,1.0,0.0,1.0,,,0.0,,1.0,,NCYCYZXNIZJOKI-HWCYFHEPSA-N,6436079.0,"This molecule is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.",CHEMBL1579130,,
+[O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Oc1cc2ccccc2c2ccccc12,0.0,,1.0,,,1.0,,,,,1.0,,DZKIUEHLEXLYKM-UHFFFAOYSA-N,10229.0,This molecule is a phenanthrol that is phenanthrene in which a hydrogen attached to a carbon in the central ring has been replaced by a hydroxy group. It has a role as a TRPM4 channel inhibitor. It derives from a hydride of a phenanthrene.,CHEMBL2407182,,389469.0
+[O][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=Nc1ccc(O)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,JSTCPNFNKICNNO-UHFFFAOYSA-N,7729.0,"This molecule is a black solid. (NTP, 1992)",CHEMBL104353,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2],O=[N+]([O-])c1cc(I)c(O)c(I)c1,0.0,,0.0,0.0,,0.0,,,,,,,UVGTXNPVQOQFQW-UHFFFAOYSA-N,9370.0,"This molecule appears as light yellow feathery crystals (from glacial acetic acid) or yellow crystalline solid (NTP, 1992) Used against hookworm.",CHEMBL1361334,,
+[N][#C][C][C][=Branch1][C][=O][N][N],N#CCC(=O)NN,,,,,,,,0.0,,0.0,,,HPHBOJANXDKUQD-UHFFFAOYSA-N,,,CHEMBL2106008,,
+[O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CULUWZNBISUWAS-UHFFFAOYSA-N,31593.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide.",CHEMBL110,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][=Branch2][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1],CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,0.0,0.0,,,,0.0,0.0,,,,0.0,0.0,QEFJYMFUMVHTBR-UHFFFAOYSA-M,3769881.0,"cid is 3769881,compound_name is [4-[[4-(Dimethylamino)phenyl](2-hydroxy-3,6-disulphonato-1-naphthyl)methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium,cid_paras is 3769881,Molecular_Weight is 553.6,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 553.11031849,Monoisotopic_Mass is 553.11031849,Topological_Polar_Surface_Area is 158,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is -1,Complexity is 1140,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,
+[O][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCCc1ccccc1)c1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,OSORMYZMWHVFOZ-UHFFFAOYSA-N,7194.0,This molecule is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of 2-phenylethanol. It has a role as a plant metabolite and a volatile oil component. It is functionally related to a benzoic acid and a 2-phenylethanol.,CHEMBL2252208,,
+[O][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][O][C@@H1][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C@@H1][Ring1][=Branch2][C@H1][Ring1][N][O],OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OJYGBLRPYBAHRT-GVUNPQSCSA-N,,,,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,
+[C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][F][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UXCAQJAQSWSNPQ-XLPZGREQSA-N,33039.0,"This molecule is a pyrimidine 2',3'-dideoxyribonucleoside.",CHEMBL105318,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][#Branch1][N][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch2][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][P][=C][Ring2][Ring2][=Branch1],O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,QFVHZQCOUORWEI-UHFFFAOYSA-K,,,,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][O][C][C][O][C][=C][Ring1][=N],CC(C)CCCCCCc1ccc(OCCOCCO)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXXPAEGIPXPLPB-UHFFFAOYSA-N,10470544.0,"cid is 10470544,compound_name is 2-[2-[4-(7-Methyloctyl)phenoxy]ethoxy]ethanol,cid_paras is 10470544,Molecular_Weight is 308.5,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 13,Exact_Mass is 308.23514488,Monoisotopic_Mass is 308.23514488,Topological_Polar_Surface_Area is 38.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 235,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1888000,,
+[O][C][C][#C][C][O],OCC#CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLDJFQGPPSQZKI-UHFFFAOYSA-N,8066.0,"This molecule appears as white to light-brown solid or brownish-yellow aqueous solution. Solid sinks and mixes with water. (USCG, 1999), This molecule is a butynediol that is but-2-yne substituted by hydroxy groups at positions 1 and 4.",CHEMBL3187551,,
+[C][C][C][N][C][C][C][C@@H1][C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][C@H1][Ring1][O][Ring1][#C],CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TUFADSGTJUOBEH-ZWNOBZJWSA-N,57242.0,This molecule is a member of quinazolines.,CHEMBL155731,,93390.0
+[O][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N],O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DQCKKXVULJGBQN-XFWGSAIBSA-N,5360515.0,This molecule is a synthetic opioid antagonist used in prevention of relapse of opiate addiction and alcoholism. This molecule has been associated with low rates of serum enzyme elevations during therapy and with rare instances of clinically apparent liver injury.,CHEMBL19019,,
+[O][=C][Branch1][C][O][C][Branch1][C][Br][C][Br],O=C(O)C(Br)CBr,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,ZMYAKSMZTVWUJB-UHFFFAOYSA-N,6999782.0,"cid is 6999782,compound_name is (2R)-2,3-dibromopropanoic acid,cid_paras is 6999782,Molecular_Weight is 231.87,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 231.85576,Monoisotopic_Mass is 229.85780,Topological_Polar_Surface_Area is 37.3,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 73.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1399151,,
+[C][C][N][C][C@@][Branch1][Ring2][C][O][C][C@H1][C@@H1][Branch1][Ring1][O][C][C@H1][C][Ring1][N][C@][Ring1][#Branch1][Branch1][O][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][S][O][C@@H1][C][C@][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@][Ring2][Ring1][Ring1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][#C][C@H1][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XFSBVAOIAHNAPC-XTHSEXKGSA-N,245005.0,"This molecule is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It is functionally related to an aconitane.",CHEMBL1979562,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,0.0,,,,,0.0,,,,,,,SVJMLYUFVDMUHP-UHFFFAOYSA-N,1236.0,This molecule is a diarylmethane.,CHEMBL1275655,,233347.0
+[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,CCEKAJIANROZEO-UHFFFAOYSA-N,77797.0,"This molecule is a sulfonamide obtained by the formal condensation of perfluorooctane-1-sulfonic acid with ethylamine. It has a role as an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is functionally related to a perfluorooctane-1-sulfonic acid and an ethylamine.",CHEMBL177726,,
+[N][#C][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],N#CSCSc1nc2ccccc2s1,0.0,1.0,,,0.0,0.0,1.0,,1.0,1.0,1.0,1.0,TUBQDCKAWGHZPF-UHFFFAOYSA-N,30692.0,"This molecule is a wood preservative, marine biocide, contact fungicide, and as a preservative in paint.",CHEMBL1903976,,
+[C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C=CC(=O)NC(C)(C)CS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,XHZPRMZZQOIPDS-UHFFFAOYSA-M,6999106.0,"cid is 6999106,compound_name is 2-Methyl-2-(prop-2-enoylamino)propane-1-sulfonate,cid_paras is 6999106,Molecular_Weight is 206.24,XLogP3 is -0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 206.04870404,Monoisotopic_Mass is 206.04870404,Topological_Polar_Surface_Area is 94.7,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 286,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=CC(=O)NC(C)(C)CS(=O)(=O)[O-],
+[Cl][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][#Branch2],Clc1ccc(C(Cl)(Cl)Cl)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVZPKYYPPLUECL-UHFFFAOYSA-N,21277.0,This molecule is a clear colorless liquid.,CHEMBL2137820,,
+[C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WLGDAKIJYPIYLR-UHFFFAOYSA-M,3571519.0,"cid is 3571519,compound_name is Octane-1-sulfonate,cid_paras is 3571519,Molecular_Weight is 193.29,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 193.08984057,Monoisotopic_Mass is 193.08984057,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 166,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCS(=O)(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring1][O][/N][=N][/C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch2],Cc1ccc(/N=N/c2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,JYNBEDVXQNFTOX-FMQUCBEESA-L,,,,Cc1ccc(N=Nc2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1,
+[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N],CCc1cccc(C)c1N,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJVKJJNCIILLRP-UHFFFAOYSA-N,32485.0,"This molecule appears as a clear liquid with a pungent odor. Water insoluble and less dense than water. Hence floats on water. (USCG, 1999)",CHEMBL3187754,,
+[O][=C][Branch1][C][O-1][C][S],O=C([O-])CS,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWERGRDVMFNCDR-UHFFFAOYSA-M,5086465.0,This molecule is a monocarboxylic acid anion. It is functionally related to a glycolate. It is a conjugate base of a thioglycolic acid. It is a conjugate acid of a thioglycolate(2-).,,O=C([O-])CS,
+[C][C][Branch1][C][C][O][B][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C],CC(C)OB(OC(C)C)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NHDIQVFFNDKAQU-UHFFFAOYSA-N,21531.0,This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. Used to make other chemicals.,CHEMBL1902909,,
+[C][C@][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C@H1][C][=C][C@@H1][Ring1][O][C][Ring1][Branch1],C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LTVUCOSIZFEASK-MPXCPUAZSA-N,6602188.0,"cid is 6602188,compound_name is 3A-methyl-3a,4,7,7a-tetrahydro-4,7-methanoisobenzofuran-1,3-dione(relative),cid_paras is 6602188,Molecular_Weight is 178.18,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 178.062994177,Monoisotopic_Mass is 178.062994177,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 344,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185228,,
+[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][S],CC(C)CCCCCOC(=O)CS,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RZBBHEJLECUBJT-UHFFFAOYSA-N,,,CHEMBL1889775,,
+[C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,0.0,0.0,,,,0.0,0.0,1.0,0.0,0.0,,0.0,NHDHVHZZCFYRSB-UHFFFAOYSA-N,91753.0,This molecule is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has a role as a juvenile hormone mimic. It is an aromatic ether and a member of pyridines. It is functionally related to a 4-phenoxyphenol.,CHEMBL1883234,,
+[O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][N][Ring1][#Branch1],O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFSSWMQPCJRCRV-UHFFFAOYSA-N,91739.0,"This molecule is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).",CHEMBL1893653,,
+[C][C][C][Branch1][C][O][O][C][C][Branch1][C][C][O][C][Branch1][C][O][C][C],CCC(O)OCC(C)OC(O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SNAJJYBUNRAGEF-UHFFFAOYSA-N,,,CHEMBL1900555,,
+[C][O][C][=C][C][=C][Branch1][S][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C],COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPXIKMBHOXLFOR-LICLKQGHSA-N,9574235.0,This molecule is a derivative of isoniazid with tuberculostatic activity.,CHEMBL2104481,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O],C=CC(=O)OCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,CYUZOYPRAQASLN-UHFFFAOYSA-N,,,CHEMBL3185107,,
+[C][C][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][S+1][Branch1][C][C][C][C][=C][Ring1][=C],CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DYZJXZOQQRXDLE-UHFFFAOYSA-O,71774.0,This molecule is an anilide.,CHEMBL1180156,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,CONWAEURSVPLRM-UHFFFAOYSA-N,62276.0,This molecule is a dark brown to tan solid. Insoluble in water. Used as an herbicide.,CHEMBL1243178,,
+[C][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O],CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GMHKMTDVRCWUDX-LBPRGKRZSA-N,107921.0,"This molecule is an imidazolidine-2,4-dione.",CHEMBL1743264,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2],COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMQFTWRPUQYINF-UHFFFAOYSA-N,54960.0,"This molecule is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a methyl ester and an aromatic ether. It is functionally related to a bensulfuron.",CHEMBL2313154,,374404.0
+[O][=C][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1],O=C1C=CC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FPYJFEHAWHCUMM-UHFFFAOYSA-N,7923.0,"This molecule appears as colorless crystalline needles, flakes, pellets, rods, briquettes, lumps or a fused mass. Melts at 113 °F. Shipped both as a solid and in the molten state. Vapors, fumes and dusts strong irritate the eyes, skin and mucous membranes. Flash point 218 °F. Autoignition temperature 890 °F. Used to make paints and plastics and other chemicals.",CHEMBL374159,,
+[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][C][Branch1][C][C][C],CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,,,CXBMCYHAMVGWJQ-UHFFFAOYSA-N,83975.0,This molecule appears as colorless crystals with slight odor. Non corrosive. Used as an insecticide.,CHEMBL1788386,,
+[C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1].[C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1],C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PDVLNIHUGODFNC-BSAGZNNCSA-L,,,,CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-].CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-],
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(C)NCC(O)c1ccc2ccccc2c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HRSANNODOVBCST-UHFFFAOYSA-N,4930.0,This molecule is a member of naphthalenes.,CHEMBL16476,,6189.0
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C],CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PWWVAXIEGOYWEE-UHFFFAOYSA-N,4927.0,Crystals. Melting point 60 °C. Used as an antihistamine.,CHEMBL643,,
+[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc3ccc(N)cc3nc2c1,0.0,1.0,1.0,1.0,1.0,,,1.0,0.0,0.0,1.0,1.0,WDVSHHCDHLJJJR-UHFFFAOYSA-N,7099.0,"This molecule is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a This molecule(1+).",CHEMBL55400,,
+[C][N][N][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N],CNNCc1ccc(C(=O)NC(C)C)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CPTBDICYNRMXFX-UHFFFAOYSA-N,4915.0,"This molecule is an orally administered alkylating agent used in combination with other antineoplastic agents in the therapy of Hodgkin’s disease and malignant melanoma. This molecule therapy has been associated with serum enzyme elevations during therapy and with rare cases of idiosyncratic, clinically apparent acute liver injury.",CHEMBL1321,,
+[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WJNRPILHGGKWCK-UHFFFAOYSA-N,4937.0,"This molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.",CHEMBL1333189,,243830.0
+[O][=S][=Branch1][C][=O][C][C][C][O][Ring1][=Branch1],O=S1(=O)CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FSSPGSAQUIYDCN-UHFFFAOYSA-N,14264.0,"This molecule appears as white crystalline solid or a colorless liquid (above 86 °F). Releases a foul odor when melting. (NIOSH, 2022)",CHEMBL3185243,,
+[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[Zn+2],CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WLNWJZARHGYNBL-UHFFFAOYSA-L,,,CHEMBL3187423,,
+[C][=C][C][O][N][/C][Branch1][Ring2][C][C][C][=C][\C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=N][O-1],C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OSKVCTBASLBKQC-ACCUITESSA-M,,,,C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)=C1[O-],
+[C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=C][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][C],CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZQOJFLIJNRDHK-CMDGGOBGSA-N,5371002.0,This molecule is a methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. It is a methyl ketone and an enone. It is functionally related to an alpha-ionone.,CHEMBL3183603,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][S][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])SSS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HPQYKCJIWQFJMS-UHFFFAOYSA-L,4657547.0,This molecule is a tetrathionate ion and a sulfur oxide. It is a conjugate base of a tetrathionate(1-).,,O=S(=O)([O-])SSS(=O)(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MMXKVMNBHPAILY-UHFFFAOYSA-N,7800.0,This molecule is a fatty acid ethyl ester of lauric acid. It has a role as a metabolite.,CHEMBL3187842,,
+[C][=C][C@H1][C][C][C@@H1][C@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][=Branch2][C],C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PDSNLYSELAIEBU-GUIRCDHDSA-N,1796220.0,This molecule is a longifolene. It is an enantiomer of a (-)-longifolene.,CHEMBL519092,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C],CCCCOC(=O)C(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,OTKQNSSMCDLVQV-UHFFFAOYSA-N,61812.0,This molecule is a fatty acid ester.,CHEMBL3186269,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,0.0,,0.0,,,0.0,,1.0,0.0,,,,ONJQDTZCDSESIW-UHFFFAOYSA-N,656641.0,"This molecule is a hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has a role as a nonionic surfactant, a hepatotoxic agent and a sclerotherapy agent. It is functionally related to a nonaethylene glycol.",CHEMBL1231723,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S],COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,,,1.0,,0.0,,,1.0,1.0,0.0,1.0,1.0,KYRVNWMVYQXFEU-UHFFFAOYSA-N,4122.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL9514,,
+[N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][Br][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,QZZSAWGVHXXMID-UHFFFAOYSA-N,,,CHEMBL1206406,,
+[C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl],Cc1cc(Cl)c(C)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UTGSRNVBAFCOEU-UHFFFAOYSA-N,,,CHEMBL3185647,,
+[Cl][C][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][N][Cl],Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,1.0,,,0.0,,1.0,,1.0,,0.0,YMBFWRZKTZICHS-UHFFFAOYSA-N,,,CHEMBL3187422,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=N][=C][Ring2][Ring1][C],O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YGNDWDUEMICDLW-UHFFFAOYSA-N,,,CHEMBL1716317,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VDYWHVQKENANGY-UHFFFAOYSA-N,70916.0,This molecule is a dicarboxylic acid.,CHEMBL3183434,,
+[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S],CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VEMGKBUHUTYHHA-UHFFFAOYSA-N,,,CHEMBL3188309,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,0.0,,1.0,,,,,1.0,0.0,,1.0,1.0,KZTCAXCBXSIQSS-UHFFFAOYSA-N,,,CHEMBL3183632,,
+[O][C][C][Branch1][Ring1][C][O][C][O][C][O][C][Ring1][Branch2],OCC1(CO)COCOC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZTISUHQLYYPYFA-UHFFFAOYSA-N,,,CHEMBL3182244,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=S(=O)(O)c1ccc2ccccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KVBGVZZKJNLNJU-UHFFFAOYSA-N,8420.0,This molecule is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.,CHEMBL1234624,,
+[N][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring1][S],Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LJGHYPLBDBRCRZ-UHFFFAOYSA-N,,,CHEMBL1535508,,
+[C][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][#C],CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CUGBBQWDGCXWNB-UHFFFAOYSA-N,,,CHEMBL378534,,
+[N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,0.0,,1.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,YPACMOORZSDQDQ-UHFFFAOYSA-N,,,CHEMBL3183528,,
+[C][C][Branch1][C][C][C][O][C][C][N][Ring1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C],CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KQYKAMMEDGWORJ-UHFFFAOYSA-N,,,CHEMBL3186530,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],Clc1ccc(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBDZXPJXOMHESU-UHFFFAOYSA-N,12463.0,"This molecule appears as white to off-white crystals. (NTP, 1992)",CHEMBL46422,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDWIHXWEUNVBIY-UHFFFAOYSA-N,2315.0,"This molecule is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.",CHEMBL1684,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IVQOFBKHQCTVQV-UHFFFAOYSA-N,9330.0,This molecule is a diarylmethane.,CHEMBL70352,,
+[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],CCC1(CC)C(=O)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FTOAOBMCPZCFFF-UHFFFAOYSA-N,2294.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.",CHEMBL444,,
+[C][C@H1][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][#C][=N][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O],C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZPBZJONDBGPKJ-FSPLSTOPSA-N,,,CHEMBL1553249,,
+[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][C][=O],Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VVIAGPKUTFNRDU-ABLWVSNPSA-L,135823198.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is a conjugate base of a 5-formyltetrahydrofolic acid.,,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],O=C(O)c1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KKEYFWRCBNTPAC-UHFFFAOYSA-N,7489.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1374420,,
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,0.0,1.0,1.0,1.0,VEORPZCZECFIRK-UHFFFAOYSA-N,6618.0,"This molecule is a white powder. A monomer for flame-retardant epoxy, polyester and polycarboante resins.",CHEMBL184450,,111800.0
+[Br][C][C][Branch1][C][Br][Branch1][C][Br][Br],BrCC(Br)(Br)Br,0.0,0.0,0.0,,0.0,0.0,0.0,,,1.0,,1.0,RVHSTXJKKZWWDQ-UHFFFAOYSA-N,,,CHEMBL1492104,,
+[Br][C][Branch1][C][Br][C][Branch1][C][Br][Br],BrC(Br)C(Br)Br,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QXSZNDIIPUOQMB-UHFFFAOYSA-N,6588.0,"This molecule appears as a yellowish liquid with a pungent odor, much like camphor. Irritates skin. Ingestion or inhalation may produce irritation or a narcotic effect. Chronic exposure may damage liver. Noncombustible, but decomposes at 374 °F, releasing flammable and toxic fumes. Much denser than water. Used as a solvent for fats, oils and waxes.",CHEMBL1438332,,
+[O][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][=C],O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,QHWKHLYUUZGSCW-UHFFFAOYSA-N,12443.0,"This molecule is a pale yellow crystalline solid. (NTP, 1992)",CHEMBL1406645,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1],CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,FEJKLNWAOXSSNR-UHFFFAOYSA-N,21102.0,This molecule is a carbonyl compound.,CHEMBL162036,,
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C],CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,WXCMHFPAUCOJIG-UHFFFAOYSA-N,6669.0,"This molecule is a light yellow crystalline solid. Insoluble in water. (NTP, 1992)",CHEMBL1877463,,
+[C][=C][C][=Branch1][C][=C][C][C][C][=C][Branch1][C][C][C],C=CC(=C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,UAHWPYUMFXYFJY-UHFFFAOYSA-N,31253.0,This molecule appears as a yellow oily liquid with a pleasant odor. Flash point below 200 °F. Insoluble in water and less dense than water.,CHEMBL455491,,
+[C][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][O][Ring1][=Branch1],C=CCc1cc(OC)c2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BNWJOHGLIBDBOB-UHFFFAOYSA-N,4276.0,This molecule is an organic molecular entity. It has a role as a metabolite.,CHEMBL481044,,
+[N][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Nc1ccc(N)c2ccccc12,0.0,0.0,1.0,,,0.0,,,,,1.0,,OKBVMLGZPNDWJK-UHFFFAOYSA-N,16719.0,"This molecule is a dark green to black crystalline solid. (NTP, 1992)",CHEMBL3183071,,
+[C][S][Branch1][C][C][=O],CS(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IAZDPXIOMUYVGZ-UHFFFAOYSA-N,679.0,"This molecule appears as a clear liquid, essentially odorless. Closed cup flash point 192 °F. Vapors are heavier than air. Contact with the skin may cause stinging and burning and lead to an odor of garlic on the breath. An excellent solvent that can transport toxic solutes through the skin. High vapor concentrations may cause headache, dizziness, and sedation.",CHEMBL504,,
+[C][O],CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OKKJLVBELUTLKV-UHFFFAOYSA-N,887.0,"This molecule appears as a colorless fairly volatile liquid with a faintly sweet pungent odor like that of ethyl alcohol. Completely mixes with water. The vapors are slightly heavier than air and may travel some distance to a source of ignition and flash back. Any accumulation of vapors in confined spaces, such as buildings or sewers, may explode if ignited. Used to make chemicals, to remove water from automotive and aviation fuels, as a solvent for paints and plastics, and as an ingredient in a wide variety of products., This molecule appears as a yellow-colored liquid with an ""alcohol"" odor. Less dense than water. Vapors heavier than air. Corrosive. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals., This molecule is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide., This molecule is released to the environment during industrial uses and naturally from volcanic gases, vegetation, and microbes. Exposure may occur from ambient air and during the use of solvents. Acute (short-term) or chronic (long-term) exposure of humans to methanol by inhalation or ingestion may result in blurred vision, headache, dizziness, and nausea. No information is available on the reproductive, developmental, or carcinogenic effects of methanol in humans. Birth defects have been observed in the offspring of rats and mice exposed to methanol by inhalation. EPA has not classified methanol with respect to carcinogenicity., This molecule is used as a solvent and as an intermediate in chemical synthesis.  Component of deicing mixtures and preservatives. Toxic., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Origanum sipyleum, Thymus zygioides, and other organisms with data available., This molecule is the simplest alcohol, and is a light, volatile, colourless, flammable, poisonous liquid with a distinctive odor that is somewhat milder and sweeter than ethanol (Wikipedia). This molecule is responsible for accidental, suicidal, and epidemic poisonings, resulting in death or permanent sequelae. Toxicity is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. (A7768). The rapid and accurate diagnosis of toxic alcohol poisoning due to methanol (methyl alcohol) is paramount in preventing serious adverse outcomes. The quantitative measurement of specific serum levels of methanol using gas chromatography is expensive, time consuming and generally only available at major tertiary-care facilities. (A7769).",CHEMBL14688,,
+[C][C][C][O],CCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BDERNNFJNOPAEC-UHFFFAOYSA-N,1031.0,"This molecule appears as a clear colorless liquid with a sharp musty odor like rubbing alcohol. Flash point 53-77 °F. Autoignites at 700 °F. Vapors are heavier than air and mildly irritate the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, rubbing alcohols, soaps, window cleaners, acetone and other chemicals and products., This molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite. It is a short-chain primary fatty alcohol and a member of propan-1-ols., This molecule is used as a solvent and chemical intermediate., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.",CHEMBL14687,,
+[C][N][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CNC(=O)OCC[N+](C)(C)C,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YAUZNKLMKRQDAM-UHFFFAOYSA-O,,,CHEMBL1472561,,279522.0
+[C][=C][C][=C][C][=C][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][Ring1][N][=C][Ring1][S],c1ccc2cc(CC3=NCCN3)ccc2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VIXRKFBKWOHVBR-UHFFFAOYSA-N,,,CHEMBL441948,,
+[C][C@][N][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,LBOJYSIDWZQNJS-CVEARBPZSA-N,180081.0,"This molecule is an organic heterotetracyclic compound that is 1-methyl-8-azabicyclo[3.2.1]octane ortho-fused to two benzene rings at positions 2-3 and 6-7 (the 5S,10R-stereoisomer). It is a non-competitive antagonist of the N-methyl-D-aspartate (NMDA) receptor and affects cognitive function, learning, and memory. It has a role as a NMDA receptor antagonist, an anaesthetic, an anticonvulsant, a nicotinic antagonist and a neuroprotective agent. It is a secondary amino compound and a tetracyclic antidepressant. It is a conjugate base of a dizocilpine(1+).",CHEMBL284237,,10745.0
+[C][C][Branch1][C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][C][Ring1][P],CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VCRGLZYPNNAVRP-JTQLQIEISA-N,6603944.0,"cid is 6603944,compound_name is Lopac-N-2034,cid_paras is 6603944,Molecular_Weight is 256.34,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 256.17869263,Monoisotopic_Mass is 256.17869263,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 305,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1255840,,
+[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][O],Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GVJHHUAWPYXKBD-IEOSBIPESA-N,14985.0,"This molecule is a pale yellow, viscous liquid. (NTP, 1992)",CHEMBL47,,
+[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1,0.0,0.0,0.0,1.0,,0.0,,1.0,,0.0,0.0,0.0,YIMFXBPXUPTIEJ-OUKQBFOZSA-N,6604856.0,"cid is 6604856,compound_name is Tocris-1356,cid_paras is 6604856,Molecular_Weight is 324.5,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 9,Exact_Mass is 324.232739580,Monoisotopic_Mass is 324.232739580,Topological_Polar_Surface_Area is 9.2,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 1,Complexity is 339,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL191491,,113826.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][N],Cc1cccc(C)c1OCC(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLPIATFUUWWMKC-UHFFFAOYSA-N,4178.0,"This molecule is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound.",CHEMBL558,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][N][=C][Ring1][=N],COc1ccc(OC)c(C(O)C(C)N)c1,0.0,,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WJAJPNHVVFWKKL-UHFFFAOYSA-N,6082.0,"This molecule is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.",CHEMBL524,,
+[N][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Nc1ccc(Cc2ccc(N)cc2)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBRVSVVVWCFQMG-UHFFFAOYSA-N,7577.0,"This molecule is an industrial chemical that is not known to occur naturally. It is also commonly known as diaminodiphenylmethane or MDA. It occurs as a colorless to pale yellow solid and has a faint odor. This molecule is used mainly for making polyurethane foams, which have a variety of uses, such as insulating materials in mailing containers. It is also used for making coating materials, glues, Spandex® fiber, dyes, and rubber.",CHEMBL85728,,46797.0
+[C][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][Ring2][Ring1][#Branch1],CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,WEYVCQFUGFRXOM-UHFFFAOYSA-N,4744.0,"This molecule is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.",CHEMBL1697766,,
+[C][O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][Ring1][O][=C][Ring1][#C],COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DRLFMBDRBRZALE-UHFFFAOYSA-N,896.0,"This molecule is a hormone produced by the pineal gland that has multiple effects including somnolence, and is believed to play a role in regulation of the sleep-wake cycle. This molecule is available over-the-counter and is reported to have beneficial effects on wellbeing and sleep. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury.",CHEMBL45,,
+[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][O][Ring1][Branch1],CC(=O)OCc1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CKOYRRWBOKMNRG-UHFFFAOYSA-N,12170.0,"This molecule appears as colorless to clear yellow or orange liquid with a pungent odor. (NTP, 1992)",CHEMBL1522321,,
+[O][C][C][=C][C][=C][O][Ring1][Branch1],OCc1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XPFVYQJUAUNWIW-UHFFFAOYSA-N,7361.0,"This molecule appears as a clear colorless liquid. Flash point 167 °F. Boiling point 171 °F. Denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion and skin contact and moderately toxic by inhalation., This molecule is a furan bearing a hydroxymethyl substituent at the 2-position. It has a role as a Maillard reaction product. It is a primary alcohol and a member of furans., This molecule is a natural product found in Prunus mume, Campsis grandiflora, and other organisms with data available.",CHEMBL308187,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,RXNYJUSEXLAVNQ-UHFFFAOYSA-N,69150.0,This molecule is a member of benzophenones.,CHEMBL194859,,
+[C][N][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,ZBEILXWHVSVDBN-UHFFFAOYSA-N,10616048.0,"cid is 10616048,compound_name is Hydroxy-diphenyl-acetic acid (R)-1-methyl-piperidin-3-yl ester,cid_paras is 10616048,Molecular_Weight is 325.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 325.16779360,Monoisotopic_Mass is 325.16779360,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 395,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL139948,,84740.0
+[C][O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N],COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,0.0,,,,,,,1.0,0.0,0.0,1.0,1.0,HZRSNVGNWUDEFX-UHFFFAOYSA-N,6422843.0,"This molecule is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazoles, a carbamate ester, an aromatic ether, a member of monochlorobenzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.",CHEMBL519873,,168309.0
+[C][C][=N][N][C][=Branch1][C][=O][N][Branch1][O][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C],CC1=NNC(=O)N(/N=C/c2cccnc2)C1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QHMTXANCGGJZRX-WUXMJOGZSA-N,9576037.0,"This molecule is a member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines and a member of pyridines.",CHEMBL1906026,,
+[C][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][O][C@@H1][Branch1][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C@@H1][Ring1][=N][C][C@H1][O][C@][Branch2][Ring2][=N][C][=C][C@@H1][Branch1][C][O][C@][Branch2][Ring1][#C][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring1][S][O][Ring2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][N][C],CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)[C@@H](C)C[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,0.0,,0.0,0.0,,0.0,,,0.0,,,1.0,VHKXXVVRRDYCIK-CWCPJSEDSA-N,65452.0,This molecule is an agent with coccidiostatic and antibacterial properties.,CHEMBL2104423,,
+[C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][O][C][Ring1][Branch1][=O],COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UWVQIROCRJWDKL-UHFFFAOYSA-N,53735.0,"This molecule is an oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns. It has a role as an agrochemical. It is an aromatic amide, an oxazolidinone, a carbohydrazide, an ether and an anilide fungicide.",CHEMBL1864998,,
+[C][=C][C][=C][Branch1][S][C][N][C][NH1][C][=N][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1][C][=C][Ring1][P],c1ccc(CNc2[nH]cnc3ncnc2-3)cc1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,NWBJYWHLCVSVIJ-UHFFFAOYSA-N,62389.0,This molecule is a member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group. It has a role as a plant metabolite and a cytokinin. It is functionally related to an adenine.,CHEMBL228862,,143390.0
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OHKOGUYZJXTSFX-KZFFXBSXSA-L,25164075.0,This molecule is a penicillinate anion. It is a conjugate base of a ticarcillin.,,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-],
+[C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C].[C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,QVKSGMJGGSXIQM-DXZWIFNPSA-N,73707352.0,This molecule is a member of phenothiazines.,CHEMBL4785767,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,
+[C][C][C][=Branch1][C][=O][O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VZPXFHVJUUSVLH-VNJAQMQMSA-N,6604497.0,"cid is 6604497,compound_name is levopropoxyphene napsylate anhydrous,cid_paras is 6604497,Molecular_Weight is 547.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 547.23924445,Monoisotopic_Mass is 547.23924445,Topological_Polar_Surface_Area is 92.3,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 688,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL1593906,,
+[C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RYHCACJBKCOBTJ-UHFFFAOYSA-N,21718.0,"This molecule is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+).",CHEMBL1408594,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][P][Cl],Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,SBDNJUWAMKYJOX-UHFFFAOYSA-M,4036.0,This molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.,,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,
+[C][N][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2].[C][N][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,CJUOSBUQOWKEKJ-UHFFFAOYSA-N,22529.0,This molecule is a polymer.,CHEMBL1324326,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N],COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MKXZASYAUGDDCJ-HSFDIDPMSA-N,,,CHEMBL282713,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O],CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OVCDSSHSILBFBN-UHFFFAOYSA-N,2165.0,"This molecule is an aminoquinoline used for the therapy of malaria. This molecule has been linked to severe cases of acute hepatitis which can be fatal, for which reason it is recommended for use only as treatment and not for prophylaxis against malaria.",CHEMBL682,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][=N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S],CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,0.0,DLIRUVZALPTEMG-UHFFFAOYSA-N,,,CHEMBL3305896,,
+[C][C][C@H1][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring2][=N][C][C][=C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2][C@][Ring1][=C][Ring1][O][O][O][Ring2][Ring2][Ring1],CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,0.0,,0.0,,,,,,,1.0,,,VOZIAWLUULBIPN-WMKNSKLVSA-N,,,,CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,
+[C][O][C@@H1][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C][=C][C][=C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Branch2][O],CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ACTOXUHEUCPTEW-KXWHMLDXSA-N,,,,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,
+[C][C][C][N][C][C@@H1][C][C@@H1][Branch1][N][C][N][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][Ring1][P],C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLRCCWJSBJZJBV-ZQDZILKHSA-N,644020.0,This molecule is a quinolizidine alkaloid and a quinolizidine alkaloid fundamental parent.,CHEMBL1908847,,
+[C][C@H1][C][N][Branch2][Ring2][Branch2][C][=C][Branch1][C][F][C][Branch1][C][N][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][Ring1][F][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][O],C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464.0,"This molecule is a quinolone, a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL850,,
+[O][=C][C][S][C][Branch2][Ring2][=Branch1][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N],O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,0.0,0.0,1.0,,,0.0,,,0.0,,1.0,,CFOYBMUYCBSDAL-UHFFFAOYSA-N,65714.0,This molecule is a member of phenothiazines.,CHEMBL1483796,,282430.0
+[C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][N][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring2][Ring1],CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WMDSZGFJQKSLLH-RBBKRZOGSA-N,114905.0,This molecule is a member of morpholines.,CHEMBL1742466,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)CCCCCCCCC(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PYGXAGIECVVIOZ-UHFFFAOYSA-N,7986.0,This molecule is a fatty acid ester.,CHEMBL2106225,,
+[N][#C][/C][=Branch2][Ring1][=Branch1][=C][/S][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][Ring1][=N][N][C][=C][N][=C][Ring1][Branch1],N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,0.0,0.0,1.0,1.0,,0.0,,1.0,0.0,,0.0,0.0,YTAOBBFIOAEMLL-REQDGWNSSA-N,3003141.0,This molecule is a dichlorobenzene.,CHEMBL2105689,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,UGDPYGKWIHHBMB-UHFFFAOYSA-L,,,,O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-],
+[C][C][C][C][C][C][C][C][N][Branch1][C][C][C],CCCCCCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQKAOOAFEFCDGT-UHFFFAOYSA-N,,,CHEMBL3183197,,
+[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Oc1ccc2ccccc2c1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,JWAZRIHNYRIHIV-UHFFFAOYSA-N,8663.0,"This molecule is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a human urinary metabolite and a radical scavenger.",CHEMBL14126,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCC(=O)N(C)CC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BACYUWVYYTXETD-UHFFFAOYSA-M,,,,CCCCCCCCCCCC(=O)N(C)CC(=O)[O-],
+[C][C][C][Branch1][C][C][C][O],CCC(C)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QPRQEDXDYOZYLA-UHFFFAOYSA-N,8723.0,"This molecule is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Myrtus communis, and other organisms with data available.",CHEMBL451923,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVXRAFOPTSTNLL-NKWVEPMBSA-N,20039.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL23094,,
+[O][=C][N-1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C],O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXOFVDLJLONNDW-UHFFFAOYSA-M,4787.0,"This molecule is the sodium salt form of phenytoin, a hydantoin derivate and non-sedative antiepileptic agent with anticonvulsant activity. Phenytoin sodium promotes sodium efflux from neurons located in the motor cortex, thereby stabilizing the neuron and inhibiting synaptic transmission. This leads to a reduction in posttetanic potentiation at synapses, an inhibition of repetitive firing of action potentials and ultimately inhibits the spread of seizure activity.",,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,
+[O][=C][Branch2][Branch1][=N][O][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring2][O][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VRAHPESAMYMDQI-UHFFFAOYSA-N,34081.0,This molecule is an organic molecular entity.,CHEMBL2103919,,
+[C][N][C][S][C][=Branch1][C][=S][N][Branch1][C][C][C][Ring1][Branch2],CN1CSC(=S)N(C)C1,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,1.0,0.0,0.0,QAYICIQNSGETAS-UHFFFAOYSA-N,10788.0,"This molecule appears as white crystals or off-white powder. Pungent, acrid odor. (NTP, 1992)",CHEMBL1407826,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,,0.0,1.0,,,0.0,0.0,1.0,1.0,0.0,1.0,0.0,IZMJMCDDWKSTTK-UHFFFAOYSA-N,6731.0,"This molecule appears as bright greenish yellow solid or canary yellow powder. (NTP, 1992)",CHEMBL1486465,,283101.0
+[C][C][O][C][=Branch1][C][=O][O][C][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Ring1][=C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2],CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,1.0,CLSVJBIHYWPGQY-UHFFFAOYSA-N,9969573.0,"This molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.",,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,
+[O-1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],[O-]c1cc(Cl)c(Cl)cc1Cl,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,LHJGJYXLEPZJPM-UHFFFAOYSA-M,21868027.0,"cid is 21868027,compound_name is 2,4,5-Trichlorophenolate,cid_paras is 21868027,Molecular_Weight is 196.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 194.917123,Monoisotopic_Mass is 194.917123,Topological_Polar_Surface_Area is 23.1,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is -1,Complexity is 120.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[O-]c1cc(Cl)c(Cl)cc1Cl,
+[C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCC/C=C\CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,SECPZKHBENQXJG-FPLPWBNLSA-N,445638.0,"This molecule is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate.",CHEMBL453509,,
+[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2],C=C(C)[C@@H]1CC=C(C=O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RUMOYJJNUMEFDD-SNVBAGLBSA-N,2724159.0,"This molecule is a natural product found in Perilla frutescens var. crispa, Valeriana officinalis, and other organisms with data available.",CHEMBL442913,,
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2],COc1ccc(C(C)=O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NTPLXRHDUXRPNE-UHFFFAOYSA-N,7476.0,This molecule is a member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of acetophenones.,CHEMBL401912,,
+[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],COc1cc(Cl)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QKMNFFSBZRGHDJ-UHFFFAOYSA-N,,,CHEMBL3182938,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CC(=O)CC(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YPEWWOUWRRQBAX-UHFFFAOYSA-N,16278.0,"CID is 16278,compound_name is N,N-Dimethylacetoacetamide,cid_paras is 16278,Molecular_Weight is 129.16,XLogP3 is -0.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 129.078978594,Monoisotopic_Mass is 129.078978594,Topological_Polar_Surface_Area is 37.4,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 129.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3185062,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1],Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RJOUHGWLHPOQSA-UHFFFAOYSA-N,,,CHEMBL1867802,,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,WNAQOLSMVPFGTE-UHFFFAOYSA-N,71821.0,This molecule is a member of benzimidazoles.,CHEMBL152649,,
+[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],C[C@@H](Cc1ccccc1)N(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,OBDSVYOSYSKVMX-JTQLQIEISA-N,,,CHEMBL2106635,,
+[O][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],O=C(CN1CCNCC1)NC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RTFADALJKSFJDZ-UHFFFAOYSA-N,,,CHEMBL1983100,,346958.0
+[C][C][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCNCC(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RDUHXGIIUDVSHR-UHFFFAOYSA-N,,,CHEMBL1987462,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC(Cc1ccccc1)NCc1ccccc1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,LRXXRIXDSAEIOR-UHFFFAOYSA-N,735998.0,This molecule is a member of amphetamines.,CHEMBL1213251,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F],COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AZVFIZVKGSPGPK-UHFFFAOYSA-N,,,CHEMBL1891684,,
+[C][C][C][C][C][C][C][C][C][C][C][S][C][C][=Branch1][C][=O][O],CCCCCCCCCCCSCC(=O)O,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,,0.0,,CZSSKBQAJULWPY-UHFFFAOYSA-N,4420067.0,"cid is 4420067,compound_name is 3-Thiatetradecanoic Acid,cid_paras is 4420067,Molecular_Weight is 246.41,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 12,Exact_Mass is 246.16535124,Monoisotopic_Mass is 246.16535124,Topological_Polar_Surface_Area is 62.6,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 160,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184945,,
+[C][O][C][Branch1][P][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C],COC(CC(C)CCCC(C)(C)O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QCJVKUULZGKQDG-UHFFFAOYSA-N,8863.0,This molecule is a tertiary alcohol.,CHEMBL3184842,,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],Oc1ccc2c(c1)-c1ccccc1C2,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,,PVUBSZGNXLNTLX-UHFFFAOYSA-N,96088.0,This molecule is a member of fluorenes.,CHEMBL3185196,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIEXPHRYOLIQQD-UHFFFAOYSA-N,42504.0,"This molecule is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.",CHEMBL3183557,,
+[C][O][/C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2],CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,0.0,,0.0,,,,,1.0,0.0,0.0,,1.0,IBSNKSODLGJUMQ-SDNWHVSQSA-N,11285653.0,"This molecule is an enoate ester that is the methyl ester of (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid. A cereal fungicide used to control a wide range of diseases including brown rust, tan spot, powdery mildew and net blotch. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an aromatic ether, an enoate ester, an enol ether, an organofluorine compound, a member of pyridines and a methoxyacrylate strobilurin antifungal agent.",CHEMBL522759,,
+[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C],C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FQTLCLSUCSAZDY-KAMYIIQDSA-N,5320128.0,This molecule is a nerolidol in which the double bond at position 6 adopts a cis-configuration.,CHEMBL3185053,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][Ring1][#Branch1],CCOC(=O)CC1(C)OCC(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSIXJEIRJVOUFB-UHFFFAOYSA-N,95392.0,This molecule is a fatty acid ester.,CHEMBL3183430,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][S][S][Ring1][Branch1],O=C(O)CCCCC1CCSS1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,AGBQKNBQESQNJD-UHFFFAOYSA-N,864.0,"This molecule is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite and a geroprotector. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a lipoate.",CHEMBL33864,,15962.0
+[C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C],COC(=O)CC(C(C)=O)C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XREKLQOUFWBSFH-UHFFFAOYSA-N,,,CHEMBL3184248,,
+[C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,RJKCKKDSSSRYCB-UHFFFAOYSA-N,92299.0,"This molecule is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical.",CHEMBL3187066,,
+[C][C][C][C][C][Branch1][#Branch1][C][Branch1][C][C][C][S][C][C][Ring1][#Branch2][S],CC1CCC(C(C)CS)CC1S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,SUNXFMPZAFGPFW-UHFFFAOYSA-N,20936.0,"This molecule is a pale yellow liquid. (NTP, 1992)",CHEMBL3184994,,
+[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C],C=CC(C)(O)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CDOSHBSSFJOMGT-UHFFFAOYSA-N,6549.0,"This molecule is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.",CHEMBL25306,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHIJSULEEDNKPD-UHFFFAOYSA-N,23535.0,"This molecule is a yellow-orange liquid. Insoluble in water. (NTP, 1992)",CHEMBL3185660,,
+[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,OYHQOLUKZRVURQ-HZJYTTRNSA-N,5280450.0,This molecule is a colorless to straw colored liquid. A polyunsaturated fatty acid essential to human diet.,CHEMBL267476,,
+[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,DTOSIQBPPRVQHS-PDBXOOCHSA-N,5280934.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL8739,,
+[C][O][C][C][C][#N],COCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OOWFYDWAMOKVSF-UHFFFAOYSA-N,61032.0,"CID is 61032,compound_name is 3-Methoxypropionitrile,cid_paras is 61032,Molecular_Weight is 85.1,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 85.052763847,Monoisotopic_Mass is 85.052763847,Topological_Polar_Surface_Area is 33,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 61.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3560782,,
+[O][=C][Branch1][C][O][C][C][S][S][C][C][C][=Branch1][C][=O][O],O=C(O)CCSSCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YCLSOMLVSHPPFV-UHFFFAOYSA-N,95116.0,This molecule is a natural product found in Albizia julibrissin with data available.,CHEMBL338743,,
+[C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1],CCCC[n+]1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REACWASHYHDPSQ-UHFFFAOYSA-N,,,CHEMBL443525,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,AMFGTOFWMRQMEM-UHFFFAOYSA-N,32184.0,"Yellowish oil. Used to control insects, mites, and nematodes. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL1553726,,
+[C][S][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CSc1ccc(C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QRVYABWJVXXOTN-UHFFFAOYSA-N,,,CHEMBL1556223,,
+[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XMWRWTSZNLOZFN-UHFFFAOYSA-N,62329.0,"This molecule is a white to light-colored crystalline solid. It is insoluble in water and denser than water. Hence sinks in water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL228513,,
+[C][N][C][=Branch1][C][=S][N][Branch1][C][C][C],CNC(=S)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JAEZSIYNWDWMMN-UHFFFAOYSA-N,2779938.0,"Prisms (from benzene or ligroin) or off-white powder. (NTP, 1992)",CHEMBL3183484,,
+[C][C][C][O][C][C][C],CCCOCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POLCUAVZOMRGSN-UHFFFAOYSA-N,8114.0,This molecule appears as a colorless liquid with a strong odor. Less dense than water and slightly soluble in water. Vapors are heavier than air. In high concentrations the vapors may be narcotic.,CHEMBL3187166,,
+[C][C][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,0.0,0.0,1.0,0.0,1.0,,0.0,,0.0,0.0,,0.0,FITIWKDOCAUBQD-UHFFFAOYSA-N,36870.0,"This molecule is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, a dichlorobenzene and an organosulfur compound. It is functionally related to a 2,4-dichlorophenol.",CHEMBL1560680,,
+[C][O][P][=Branch1][C][=S][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,,,CVRALZAYCYJELZ-UHFFFAOYSA-N,30709.0,"This molecule appears as white crystalline or colorless amorphous solid, the technical product is a light tan powder. Used as an insecticide; its use is not permitted in the U.S. (EPA, 1998)",CHEMBL2074801,,
+[C][S][C][Branch1][C][C][Branch1][C][C][/C][=N][\O],CSC(C)(C)/C=N\O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFGMCJAXIZTVJA-XQRVVYSFSA-N,6433288.0,"cid is 6433288,compound_name is CID 6433288,cid_paras is 6433288,Molecular_Weight is 133.21,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 133.05613515,Monoisotopic_Mass is 133.05613515,Topological_Polar_Surface_Area is 57.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 90.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188282,CSC(C)(C)C=NO,
+[N][#C][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][S][C][=Ring1][S][C][#N],N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,0.0,,1.0,,,,,1.0,0.0,,,,PYZSVQVRHDXQSL-UHFFFAOYSA-N,18771.0,"This molecule is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.",CHEMBL2228641,,
+[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],Cc1ccc2ccccc2n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SMUQFGGVLNAIOZ-UHFFFAOYSA-N,7060.0,"This molecule appears as a colorless oily liquid darkening to red-brown on exposure to air. Flash point 175 °F. Denser than water and slightly soluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make dyes, pharmaceuticals and other chemicals.",CHEMBL194931,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,WGOWCPGHOCIHBW-UHFFFAOYSA-N,7328.0,This molecule is an organic thiophosphate.,CHEMBL1396626,,260127.0
+[N][#C][C][C][Cl],N#CCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNHMRTZZNHZDDM-UHFFFAOYSA-N,10963.0,"This molecule is a colorless liquid with a characteristic acrid odor. Used in pharmaceutical and polymer synthesis. (EPA, 1998)",CHEMBL1451739,,
+[Cl][C][Br],ClCBr,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JPOXNPPZZKNXOV-UHFFFAOYSA-N,6333.0,This molecule appears as a clear colorless liquid with a sweet chloroform-like odor. Denser than water (density 1.991 g / cm3) and insoluble in water. Hence sinks in water. Boiling point 68 °C. Vapors may cause illness if inhaled. Nonflammable. When exposed to high temperatures may emit toxic fumes. Used as a fire extinguishing agent.,CHEMBL346918,,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1].[Ca+2],O=C([O-])C(=O)[O-].[Ca+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QXDMQSPYEZFLGF-UHFFFAOYSA-L,33005.0,"This molecule is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It contains an oxalate(2-).",CHEMBL3184709,,
+[C][=C][C][Branch1][C][C][Branch1][C][C][C],C=CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PKXHXOTZMFCXSH-UHFFFAOYSA-N,,,CHEMBL3183368,,
+[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N],CCc1cccc(CC)c1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FOYHNROGBXVLLX-UHFFFAOYSA-N,11369.0,Terminal metabolite of Alachlor <ht>DKW79-G</ht> in soil and animals.,CHEMBL3184218,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPYMKLBDIGXBTP-UHFFFAOYSA-M,242.0,"This molecule is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid.",,O=C([O-])c1ccccc1,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,0.0,1.0,1.0,0.0,0.0,,1.0,1.0,0.0,1.0,,1.0,FTOVXSOBNPWTSH-UHFFFAOYSA-N,9153.0,"This molecule appears as needles or yellow fluffy powder. (NTP, 1992)",CHEMBL1337502,,
+[C][=C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C],c1ccc2cc3c(ccc4ccccc43)cc2c1,1.0,0.0,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,DXBHBZVCASKNBY-UHFFFAOYSA-N,5954.0,This molecule appears as colorless leaflets or plates or coarse gold powder with a greenish-yellow fluorescence. May reasonably be expected to be a carcinogen.,CHEMBL1873684,,
+[C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,,,1.0,RIOXQFHNBCKOKP-UHFFFAOYSA-N,28780.0,"This molecule appears as colorless to white crystals or off-white powder. Faint acrid odor. (NTP, 1992), This molecule is a member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has a role as an anthelminthic drug, a tubulin modulator, a microtubule-destabilising agent, an acaricide and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide., This molecule is a fungicide introduced in 1968 by DuPont. It is a systemic benzimidazole fungicide that is selectively toxic to microorganisms and invertebrates, especially earthworms. Benomyl binds to microtubules, interfering with cell functions, such as meiosis and intracellular transportation. The selective toxicity of benomyl as a fungicide is possibly due to its heightened effect on fungal rather than mammalian microtubules. Due to the development and worldwide prevalence of resistance of parasitic fungi to benomyl, it and similar pesticide compounds became largely ineffective.",CHEMBL327919,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][O][=Branch1][C][=O][=O],CC(C)N1C(=O)c2ccccc2NS1(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ZOMSMJKLGFBRBS-UHFFFAOYSA-N,2328.0,"This molecule is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide.",CHEMBL1567045,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=C][Ring1][#C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,GYFAGKUZYNFMBN-UHFFFAOYSA-N,9117.0,This molecule is a colorless to white crystalline solid. Water insoluble.,CHEMBL1880376,,
+[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=C][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,0.0,,1.0,,0.0,,,,0.0,,,1.0,HAXBIWFMXWRORI-UHFFFAOYSA-N,9158.0,"This molecule appears as pale yellow needles or yellow crystalline solid. (NTP, 1992)",CHEMBL1441574,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCCC[N+](C)(C)C,0.0,,0.0,,1.0,1.0,,,0.0,0.0,1.0,,RLGQACBPNDBWTB-UHFFFAOYSA-N,2681.0,These molecules is a quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups.,CHEMBL1183605,,
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O],Cc1ccc(C)c(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,IRLYGRLEBKCYPY-UHFFFAOYSA-M,6999016.0,"cid is 6999016,compound_name is 2,5-Dimethylbenzenesulfonate,cid_paras is 6999016,Molecular_Weight is 185.22,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 185.02724032,Monoisotopic_Mass is 185.02724032,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 226,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(C)c(S(=O)(=O)[O-])c1,
+[O][=C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][C][C][O][C][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch1],O=C(C(Cl)Cl)N1CCOC12CCCCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QWWHRELOCZEQNZ-UHFFFAOYSA-N,3482402.0,"cid is 3482402,compound_name is 2,2-Dichloro-1-(1-oxa-4-azaspiro[4.5]decan-4-yl)ethanone,cid_paras is 3482402,Molecular_Weight is 252.13,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 251.0479841,Monoisotopic_Mass is 251.0479841,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 252,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2269061,,
+[C][C][=C][C][Branch1][C][C][C][Branch1][Ring1][C][=O][C][C][Ring1][=Branch2],CC1=CC(C)C(C=O)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MZZRKEIUNOYYDF-UHFFFAOYSA-N,,,CHEMBL3185383,,
+[Br][Ca][Br],Br[Ca]Br,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,WGEFECGEFUFIQW-UHFFFAOYSA-L,5360316.0,This molecule is a calcium salt.,CHEMBL2105852,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WEAPVABOECTMGR-UHFFFAOYSA-N,,,CHEMBL2105928,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC(C)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,VLJSLTNSFSOYQR-UHFFFAOYSA-N,12059.0,This molecule is a natural product found in Thujopsis dolabrata and Chamaecyparis obtusa var. formosana with data available.,CHEMBL449684,,
+[N][C][C][N],NCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PIICEJLVQHRZGT-UHFFFAOYSA-N,3301.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point of 91 °F and a melting point of 47 °F. Corrosive to tissue. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Density 7.5 lb / gal. Used to make other chemicals and as a fungicide.,CHEMBL816,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][O][C][Branch1][C][C][=O],CCC(C)(C)C1CCCCC1OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,YEVACTAGDANHRH-UHFFFAOYSA-N,62240.0,This molecule is a carboxylic ester.,CHEMBL3186045,,
+[O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GRJRKPMIRMSBNK-UHFFFAOYSA-N,,,CHEMBL3181857,,
+[C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][O][C],COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XQLWNAFCTODIRK-UHFFFAOYSA-N,1234.0,This molecule is a member of benzenes and an organic amino compound.,CHEMBL51149,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=N+1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QUCQEUCGKKTEBI-UHFFFAOYSA-N,19009.0,This molecule is a berberine alkaloid and an organic heterotetracyclic compound. It has a role as a plant metabolite.,CHEMBL206106,,124797.0
+[C][C][C][C][P+1][Branch1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-],0.0,0.0,,0.0,,,0.0,,0.0,0.0,,0.0,JMXOUHNHEFFQIW-UHFFFAOYSA-M,,,CHEMBL3184647,,
+[C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,RABFGPMWVQNDHI-UHFFFAOYSA-M,,,CHEMBL3182533,,
+[C][N+1][C][=C][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2],C[n+]1ccn(CCO)c1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZGZLRWJZGFRHHQ-UHFFFAOYSA-N,,,CHEMBL1198045,,
+[C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCCCCCn1cc[n+](C)c1,0.0,0.0,0.0,1.0,,,0.0,1.0,,0.0,1.0,,WXMVWUBWIHZLMQ-UHFFFAOYSA-N,2734224.0,This molecule is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is octyl.,CHEMBL1198008,,
+[C][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],C[C@@H]([C@H](O)c1ccccc1)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FMCGSUUBYTWNDP-ONGXEEELSA-N,64782.0,This molecule is an alkylbenzene.,CHEMBL445001,,
+[O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O],OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UGQMRVRMYYASKQ-KQYNXXCUSA-N,135398641.0,"A purine nucleoside that has hypoxanthine linked by the N9 nitrogen to the C1 carbon of ribose. It is an intermediate in the degradation of purines and purine nucleosides to uric acid and in pathways of purine salvage. It also occurs in the anticodon of certain transfer RNA molecules. (Dorland, 28th ed)",CHEMBL1556,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Cc1ccc(C(C)C)cc2c(C)ccc1-2,,,,,,,,,,0.0,,,FWKQNCXZGNBPFD-UHFFFAOYSA-N,3515.0,This molecule is a sesquiterpene. It derives from a hydride of a guaiane.,CHEMBL1408759,,
+[C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][#C][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch1][C],CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,NZCRJKRKKOLAOJ-IIBMFGDOSA-N,72111.0,"This molecule is a nonabsorbable antibiotic that is used as treatment and prevention of travelers’ diarrhea and, in higher doses, for prevention of hepatic encephalopathy in patients with advanced liver disease and to treat diarrhea in patients with irritable bowel syndrome. This molecule has minimal oral absorption and has not been implicated in causing liver test abnormalities or clinically apparent liver injury.",CHEMBL1467058,,278159.0
+[C][N][Branch1][C][C][N],CN(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RHUYHJGZWVXEHW-UHFFFAOYSA-N,5976.0,"This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 0 °F. Corrosive to the skin. Less dense than water and soluble in water. Vapors are heavier than air and very toxic by inhalation, attacking the eyes and respiratory system. Prolonged exposure of containers to heat may result in their violent rupturing and rocketing due to decomposition. Generates toxic oxides of nitrogen when burned. Vapors may travel to a source of ignition and a flame can flashback to the source of vapors. Used as a rocket propellant and to make other chemicals.",,CN(C)N,
+[C][N][Branch1][C][C][C][=O],CN(C)C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMXDDKWLCZADIW-UHFFFAOYSA-N,6228.0,"This molecule appears as a water-white liquid with a faint fishy odor. Flash point 136 °F. Slightly less dense than water. Vapors heavier than air. Toxic by inhalation or skin absorption. May irritate eyes., These molecules is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent, a hepatotoxic agent and a geroprotector. It is a volatile organic compound and a member of formamides. It is functionally related to a formamide., This molecule is used as an industrial solvent and in the production of fibers, films, and surface coatings. Acute (short-term) exposure to dimethylformamide has been observed to damage the liver in animals and in humans. Symptoms of acute exposure in humans include abdominal pain, nausea, vomiting, jaundice, alcohol intolerance, and rashes. Chronic (long-term) occupational exposure to dimethylformamide by inhalation has resulted in effects on the liver and digestive disturbances in workers. Human studies suggested a possible association between dimethylformamide exposure and testicular cancer, but further studies failed to confirm this relationship. EPA has not classified dimethylformamide with respect to its carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nicotiana tabacum and Cystoseira barbata with data available., This molecule is a clear liquid that has been widely used in industries as a solvent, an additive, or an intermediate because of its extensive miscibility with water and most common organic solvents. Its health effects include hepatotoxicity and male reproductoxicity, possibly linked with mitochondrial DNA (mtDNA) alterations including mtDNA common deletion (delta-mtDNA4977) and mtDNA copy number; during the biotransformation of DMF in the body, free radicals are formed, including hydroxyl radicals. The world-wide consumption of DMF in 2001 was approximately 285,000 metric tonnes and most of that was used as an industrial solvent. Overexposure to DMF could result in hepatotoxicity, alcohol intolerance, possible embryotoxicity and teratogenicity in humans and animals, and decline of human sperm motility. Based on its wide application and a wide range of toxic effects, DMF has been selected as one of the four priority compounds for human field studies by the National Toxicology Program (NTP) of the US National Institute of Environmental Health Sciences (NIEHS). The current permissible exposure limit for DMF in the working environment is 10 ppm in both USA and Taiwan. The concentrations of two major DMF metabolites in urine, N-methylformamide (U-NMF) of 15 mg/L and N-acetyl-S-(N-methylcarbamoyl) cysteine (U-AMCC) of 40 mg/L, were recommended as the biological exposure indices (BEIs) by the American Conference of Governmental Industrial Hygienists for DMF exposure in workplace. (A7735).",CHEMBL268291,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][Cl],CN(C)C(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIIMEMSDCNDGTB-UHFFFAOYSA-N,6598.0,"This molecule appears as a colorless to yellow liquid with a pungent odor. Burns to skin, eyes and mucous membranes. A lachrymator. Used to make dyes and pharmaceuticals.",CHEMBL1527556,,
+[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],Cc1c2ccccc2c(C)c2c1ccc1ccccc12,0.0,0.0,1.0,1.0,1.0,,1.0,1.0,0.0,1.0,,1.0,ARSRBNBHOADGJU-UHFFFAOYSA-N,6001.0,"This molecule appears as yellow to greenish-yellow crystals or a yellow solid. Odorless. Maximum fluorescence at 440 nm. Bluish-violet fluorescence in UV light. (NTP, 1992)",CHEMBL329673,,
+[O][=C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][P],O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JVGBTTIJPBFLTE-UHFFFAOYSA-N,5268.0,This molecule is a member of imidazolidines.,CHEMBL300555,,31108.0
+[C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][S],c1ccc2nc(N3CCNCC3)ccc2c1,,,,,,,,0.0,,0.0,,,XRXDAJYKGWNHTQ-UHFFFAOYSA-N,5011.0,This molecule is a member of pyridines and a member of piperazines.,CHEMBL18772,,6845.0
+[C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2],CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VMXUWOKSQNHOCA-UKTHLTGXSA-N,3001055.0,"This molecule is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.",CHEMBL1790041,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,
+[N][C][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring1][=C],Nc1nc2ccc(OC(F)(F)F)cc2s1,0.0,0.0,1.0,,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,FTALBRSUTCGOEG-UHFFFAOYSA-N,5070.0,"This molecule is a neuroprotective agent used for therapy of amyotrophic lateral sclerosis. This molecule is associated with a low rate of serum aminotransferase elevations during therapy and has been linked to rare instances of clinically apparent, acute liver injury.",CHEMBL744,,
+[C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][O],Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RAPZEAPATHNIPO-UHFFFAOYSA-N,5073.0,This molecule is an atypical antipsychotic that is used widely in the treatment of mania and schizophrenia. This molecule therapy is associated with serum aminotransferase elevations and in rare instances has been linked to clinically apparent acute liver injury.,CHEMBL85,,
+[C][C][O][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=N][Ring1][=N],C1COC(NC(C2CC2)C2CC2)=N1,,,,,,,,0.0,,0.0,,,CQXADFVORZEARL-UHFFFAOYSA-N,68712.0,This molecule is an isourea.,CHEMBL289480,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCCN(CCC)CCc1cccc2c1CC(=O)N2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UHSKFQJFRQCDBE-UHFFFAOYSA-N,5095.0,This molecule is a selective dopamine receptor agonist used in the therapy of Parkinson disease. This molecule therapy is associated with low rate of transient serum enzyme elevations during treatment and has been implicated in rare cases of acute liver injury.,CHEMBL589,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C],COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XKLMZUWKNUAPSZ-UHFFFAOYSA-N,56959.0,"This molecule is a unique, orally available antiangina agent. Chronic ranolazine therapy has not been associated with serum enzyme elevations, but has been linked to rare cases of mild, clinically apparent liver injury.",CHEMBL1404,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,NVKAWKQGWWIWPM-ABEVXSGRSA-N,10635.0,"This molecule is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.",CHEMBL27769,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,DNXHEGUUPJUMQT-CBZIJGRNSA-N,5870.0,"This molecule is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a phenolic steroid, a member of phenols and a 17-oxo steroid. It derives from a hydride of an estrane.",CHEMBL1405,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,PROQIPRRNZUXQM-ZXXIGWHRSA-N,5756.0,"This molecule is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.",CHEMBL193482,,
+[C][=C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O],C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FSCWZHGZWWDELK-UHFFFAOYSA-N,39676.0,This molecule appears as colorless crystals with slight aromatic odor. Used as a fungicide.,CHEMBL513221,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(C)CC(C)(C)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,,0.0,,1.0,,ISAVYTVYFVQUDY-UHFFFAOYSA-N,8814.0,This molecule is an alkylbenzene.,CHEMBL259327,,161833.0
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@@H1][Branch2][Ring1][S][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring2][Ring1][S][C@@H1][Ring2][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][#Branch1][O],C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,0.0,,,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,VWUXBMIQPBEWFH-WCCTWKNTSA-N,104741.0,"This molecule is a steroidal antiestrogen that is used in the treatment of hormone-receptor positive metastatic breast cancer. This molecule therapy can be associated with serum enzyme elevations, but has yet to be linked to instances of clinically apparent acute liver injury in the published literature.",CHEMBL1358,,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)NC(Cc1ccccc1)C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBQJSKKFNMDLON-UHFFFAOYSA-N,2000.0,This molecule is the N-acetyl derivative of phenylalanine. It has a role as an antidepressant and a metabolite. It is a N-acetyl-amino acid and a phenylalanine derivative.,CHEMBL134570,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,CHNXZKVNWQUJIB-CEGNMAFCSA-N,5284557.0,"This molecule is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. This molecule was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It is functionally related to a testosterone.",CHEMBL241694,,151880.0
+[C][#C][C][Branch1][C][O][Branch1][Ring2][/C][=C][\Cl][C][C],C#CC(O)(/C=C\Cl)CC,,,,,,,,0.0,,0.0,,,ZEHYJZXQEQOSON-WAYWQWQTSA-N,,,CHEMBL3559833,,
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UACOQEQOBAQRDQ-UHFFFAOYSA-N,14604.0,This molecule is a sulfonamide.,CHEMBL1705586,,
+[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CCC1(C)CC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HAPOVYFOVVWLRS-UHFFFAOYSA-N,3291.0,"This molecule is an succinimide based anticonvulsant commonly used for absence (petit mal) seizures in both adults and children. This molecule has been associated with rare instances of serum enzyme elevations during treatment, but has not been linked to cases of clinically apparent liver injury with jaundice.",CHEMBL696,,
+[Br][C][C][C][C][C][C][Br],BrCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,SGRHVVLXEBNBDV-UHFFFAOYSA-N,,,CHEMBL3559826,,
+[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O],O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175.0,"This molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.",CHEMBL792,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,1.0,0.0,PVWMAOPFDINGAY-UHFFFAOYSA-N,,,CHEMBL3186888,,406537.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][O][Ring1][S],O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1,0.0,0.0,,0.0,1.0,,0.0,,0.0,,0.0,0.0,VHWFITPGPFLBGT-UHFFFAOYSA-M,,,,O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1,
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LUBJCRLGQSPQNN-UHFFFAOYSA-N,6145.0,"This molecule appears as a liquid dissolved or suspended in a liquid carrier. Contains any of several related compounds (Diuron, Fenuron, Linuron, Neburon, Siduron, Monuron) formally derived from urea. Carrier is water emulsifiable. Toxic by inhalation, skin absorption, or ingestion. Obtain the technical name of the specific pesticide and carrier from the shipping papers and contact CHEMTREC, 800-424-9300 for response information.",CHEMBL168445,,
+[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][NH1][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2],CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REZGGXNDEMKIQB-UHFFFAOYSA-N,135399235.0,This molecule is a member of triazolopyrimidines.,CHEMBL28079,,13738.0
+[O][=P][Branch1][C][O-1][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][P][=Branch1][C][=O][Branch1][C][O-1][O],O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ACSIXWWBWUQEHA-UHFFFAOYSA-L,4668904.0,This molecule is the dianion resulting from the removal of two protons from clondronic acid. It is a conjugate base of a clodronic acid.,,O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O,
+[O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DXPOSRCHIDYWHW-UHFFFAOYSA-N,155774.0,This molecule is a member of morpholines.,CHEMBL75753,,
+[C][C][C][C][O][C][Branch1][Ring1][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][O][C][C],CCCCOC(CC)OC(C)COC(O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RNFAKTRFMQEEQE-UHFFFAOYSA-N,60196418.0,This molecule is a hemiacetal.,CHEMBL3185985,,
+[C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGDKAVGWHJFAGW-UHFFFAOYSA-N,5593.0,"This molecule is a member of acetamides., This molecule is an alkaloid atropine‐derived anticholinergic drug and a non‐selective antagonist of muscarinic acetylcholine (mACh) receptors. Usually available in ophthalmic formulations, tropicamide is used to cause mydriasis and cycloplegia for eye exams or ocular procedures. It is also used in combination with [hydroxyamphetamine] for the same indication. Oral tropicamide has been investigated as a potential drug to relieve sialorrhea in patients with Parkinson's Disease., This molecule is an Anticholinergic. The mechanism of action of tropicamide is as a Cholinergic Antagonist., This molecule is a synthetic muscarinic antagonist with actions similar to atropine and with an anticholinergic property. Upon ocular administration, tropicamide binds to and blocks the muscarinic receptors in the sphincter and ciliary muscle in the eye.  This inhibits the responses from cholinergic stimulation, producing dilation of the pupil and paralysis of the ciliary muscle. This molecule is a diagnostic agent and is used to produce short-duration mydriasis and cycloplegia.",CHEMBL1200604,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],CC(C)(C)C1CCC(O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CCOQPGVQAWPUPE-UHFFFAOYSA-N,,,CHEMBL1886723,,
+[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BXZVVICBKDXVGW-NKWVEPMBSA-N,135398739.0,"This molecule appears as fluffy white solid or powder. Condenses at 347 °F and darkens at approximately 572 °F. Odorless. (NTP, 1992)",CHEMBL1460,,
+[C][C][C][=N][C][Branch1][C][C][=C][NH1][Ring1][=Branch1],CCc1nc(C)c[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULKLGIFJWFIQFF-UHFFFAOYSA-N,70262.0,This molecule is a member of imidazoles.,CHEMBL1367804,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2],Cc1ccc(Cl)c(O)c1,,,,,,,,0.0,,0.0,,,SMFHPCZZAAMJJO-UHFFFAOYSA-N,,,CHEMBL3186024,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],CC1(C)C(=O)C(C)(C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGCDVHNITQEYPO-UHFFFAOYSA-N,,,CHEMBL3183999,,
+[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],NC(=O)C1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,APBVLLORZMAWKI-UHFFFAOYSA-N,,,CHEMBL1868301,,
+[N][C][C][O][C][C][O][C][C][N],NCCOCCOCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,IWBOPFCKHIJFMS-UHFFFAOYSA-N,70248.0,This molecule is an ether.,CHEMBL3186348,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][N][C@H1][Ring1][S][C][C][C@@][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,,0.0,PWZUUYSISTUNDW-VAFBSOEGSA-N,9046.0,This molecule is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It is functionally related to a 17beta-estradiol.,CHEMBL1201165,,
+[C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][S][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][Branch1][S][=O],CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,XNOPRXBHLZRZKH-DSZYJQQASA-N,439302.0,"This molecule is a cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. It has a role as an oxytocic and a vasodilator agent. It is a peptide hormone and a heterodetic cyclic peptide.",CHEMBL395429,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1],CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,OWEGWHBOCFMBLP-UHFFFAOYSA-N,37907.0,"This molecule is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.",CHEMBL1437764,,
+[O][=C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,0.0,,0.0,0.0,1.0,,,,0.0,,0.0,1.0,UOMKBIIXHQIERR-UHFFFAOYSA-N,38072.0,This molecule is a member of acridines. It is functionally related to an acridone.,CHEMBL1569545,,
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][Ring1],O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,1.0,YOWNVPAUWYHLQX-UHFFFAOYSA-N,65651.0,"This molecule is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl group. It is used to control ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is an organofluorine acaricide, an organochlorine acaricide, a member of monochlorobenzenes, a N-acylurea, a chloropyridine, an aromatic ether and a member of phenylureas.",CHEMBL1164608,,
+[C][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@H1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GBBSUAFBMRNDJC-INIZCTEOSA-N,969472.0,This molecule is a benzodiazepine receptor agonist that is used for the treatment of insomnia. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury.,CHEMBL1522,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWKXNDCHNDYVRT-UHFFFAOYSA-N,31237.0,"This molecule is a colorless liquid with a weak oily odor. Floats on water. (USCG, 1999)",CHEMBL3187866,,
+[C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][/O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2],C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RTXOFQZKPXMALH-RWFJUVPESA-N,6399253.0,"This molecule is a cephalosporin, a ketoxime and a member of 1,3-thiazoles.",CHEMBL3186517,,
+[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,0.0,,0.0,0.0,,0.0,0.0,,0.0,,,,CEUORZQYGODEFX-UHFFFAOYSA-N,60795.0,This molecule is an atypical antipsychotic used in the treatment of schizophrenia and bipolar illness. This molecule therapy has not been associated consistently with serum aminotransferase elevations and has yet to be linked to cases of clinically apparent acute liver injury.,CHEMBL1112,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PVHUJELLJLJGLN-UHFFFAOYSA-N,4507.0,"This molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and a geroprotector. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.",CHEMBL475534,,
+[C][C][=C][C][Branch1][Ring1][O][I][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][Ring1][O][I][C][=C][Ring1][O][C],Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SHOKWSLXDAIZPP-UHFFFAOYSA-N,,,CHEMBL1482931,,
+[C][C][O][P][Branch1][Ring2][O][C][C][O][C][C],CCOP(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BDZBKCUKTQZUTL-UHFFFAOYSA-N,31215.0,This molecule appears as a clear colorless liquid with a strong foul odor. Flash point 130 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL3186349,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)CC(C)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GFWVDQCGGDBTBS-UHFFFAOYSA-N,,,CHEMBL3187270,,
+[C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,0.0,0.0,,,,0.0,,,0.0,0.0,,0.0,VRBKIVRKKCLPHA-UHFFFAOYSA-N,4449.0,"This molecule is a serotoninergic modulating antidepressant that is used in therapy of depression, aggressive behavior and panic disorder. This molecule therapy has been associated with transient, usually asymptomatic elevations in serum aminotransferase levels and has been linked to several instances of clinically apparent acute liver injury some of which have been fatal.",CHEMBL623,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=[N+]([O-])c1ccc2ncccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,SMHPLBXIVNQFBA-UHFFFAOYSA-N,10821133.0,"cid is 10821133,compound_name is 6-[oxido(oxo)(15N)(15N)azaniumyl]quinoline,cid_paras is 10821133,Molecular_Weight is 175.15,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 175.039962332,Monoisotopic_Mass is 175.039962332,Topological_Polar_Surface_Area is 58.7,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 202,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL353078,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=[N+]([O-])c1cccc2cccnc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OQHHSGRZCKGLCY-UHFFFAOYSA-N,,,CHEMBL167727,,98597.0
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0.0,0.0,1.0,1.0,0.0,0.0,,,0.0,0.0,0.0,,FJLGEFLZQAZZCD-MCBHFWOFSA-N,446155.0,"This molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a This molecule(1-). It is an enantiomer of a (3S,5R)-fluvastatin.",CHEMBL1078,,48998.0
+[C][=O],C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WSFSSNUMVMOOMR-UHFFFAOYSA-N,712.0,"This molecule is a colorless, flammable gas that has a distinct, pungent smell. It is also known as methanal, methylene oxide, oxymethyline, methylaldehyde, and oxomethane. Formaldehyde is naturally produced in small amounts in our bodies. It is used in the production of fertilizer, paper, plywood, and urea-formaldehyde resins. It is also used as a preservative in some foods and in many products used around the house, such as antiseptics, medicines, and cosmetics., Solids containing varying amounts of formaldehyde, probably as paraformaldehyde (polymers of formula HO(CH2O)xH where x averages about 30). A hazard to the environment. Immediate steps should be taken to limit spread to the environment., This molecule appears as a colorless aqueous solution of formaldehyde, which is a gas at ordinary conditions. Has a pungent irritating odor. Flash point varies from 122 to 141 °F. Denser than water. The vapors are heavier than air and are highly irritating to the nose. Toxic if swallowed. Contact can cause severe injury to the skin accompanied by drying, cracking, and scaling. Used to make plastics, other chemicals, and fertilizers. Used as a preservative and a corrosion inhibitor.   Rate of onset: Immediate  Persistence: Hours  Odor threshold: 1 ppm  Source/use/other hazard: Disinfection/germicide; fungicide; textile; health care (tissue fixing)., This molecule appears as a colorless liquid with a pungent irritating odor. Contains 37-50% formaldehyde by mass and varying amounts of methanol, added to prevent precipitation of formaldehyde polymers (formaldehyde exists in solution as CH2(OH)2 and its polymers HO(CH2O)xH where x averages about three). Formalin free of methanol is also shipped but must be kept warm (about 30 °C (86 °F)) to prevent polymerization. Pure formaldehyde, a gas, is not handled commercially because it tends to polymerize exothermally and may ignite. Vapor from formalin solution is flammable and an explosion hazard when exposed to flame or heat. Skin and eye irritant. Confirmed carcinogen., This molecule is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde., A highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. Formaldehyde solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717), This molecule is used mainly to produce resins used in particleboard products and as an intermediate in the synthesis of other chemicals. Exposure to formaldehyde may occur by breathing contaminated indoor air, tobacco smoke, or ambient urban air. Acute (short-term) and chronic (long-term) inhalation exposure to formaldehyde in humans can result in respiratory symptoms, and eye, nose, and throat irritation. Limited human studies have reported an association between formaldehyde exposure and lung and nasopharyngeal cancer. Animal inhalation studies have reported an increased incidence of nasal squamous cell cancer. EPA considers formaldehyde a probable human carcinogen (Group B1)., This molecule is a Standardized Chemical Allergen. The physiologic effect of formaldehyde is by means of Increased Histamine Release, and Cell-mediated Immunity., This molecule is a colorless poisonous gas synthesized by the oxidation of methanol and used as an antiseptic, disinfectant, histologic fixative, and general-purpose chemical reagent for laboratory applications. This molecule is readily soluble in water and is commonly distributed as a 37% solution in water; formalin, a 10% solution of formaldehyde in water, is used as a disinfectant and to preserve biological specimens. Environmentally, formaldehyde may be found in the atmosphere, smoke from fires, automobile exhaust and cigarette smoke. Small amounts are produced during normal metabolic processes in most organisms, including humans., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Palmaria palmata, Codium fragile, and other organisms with data available., This molecule is a highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. This molecule solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717) -- Pubchem; The chemical compound formaldehyde (also known as methanal), is a gas with a pungent smell. It is the simplest aldehyde. Its chemical formula is H2CO. This molecule was first synthesized by the Russian chemist Aleksandr Butlerov in 1859 but was conclusively identified by August Wilhelm van Hofmann in 1867. Although formaldehyde is a gas at room temperature, it is readily soluble in water, and it is most commonly sold as a 37% solution in water called by trade names such as formalin or formol. In water, formaldehyde polymerizes, and formalin actually contains very little formaldehyde in the form of H2CO monomer. Usually, these solutions contain a few percent methanol to limit the extent of polymerization. This molecule exhibits most of the general chemical properties of the aldehydes, except that is generally more reactive than other aldehydes. This molecule is a potent electrophile. It can participate in electrophilic aromatic substitution reactions with aromatic compounds and can undergo electrophilic addition reactions with alkenes. In the presence of basic catalysts, formaldehyde undergoes a Cannizaro reaction to produce formic acid and methanol. Because formaldehyde resins are used in many construction materials, including plywood, carpet, and spray-on insulating foams, and because these resins slowly give off formaldehyde over time, formaldehyde is one of the more common indoor air pollutants. At concentrations above 0.1 mg/kg in air, inhaled formaldehyde can irritate the eyes and mucous membranes, resulting in watery eyes, headache, a burning sensation in the throat, and difficulty breathing. -- Wikipedia.",CHEMBL1255,,
+[O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2],O=c1[nH]cc(F)c(=O)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,GHASVSINZRGABV-UHFFFAOYSA-N,3385.0,"This molecule is a white to nearly white crystalline powder; practically odorless. Used as an anti neoplastic drug, chemosterilant for insects. (EPA, 1998), This molecule is a pyrimidine analogue used as an antineoplastic agent to treat multiple solid tumors including colon, rectal, breast, gastric, pancreatic, ovarian, bladder and liver cancer. Fluorouracil is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury., This molecule is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It is functionally related to a uracil., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid., This molecule is a Nucleoside Metabolic Inhibitor. The mechanism of action of fluorouracil is as a Nucleic Acid Synthesis Inhibitor., This molecule is an antimetabolite fluoropyrimidine analog of the nucleoside pyrimidine with antineoplastic activity. This molecule and its metabolites possess a number of different mechanisms of action. In vivo, fluoruracil is converted to the active metabolite 5-fluoroxyuridine monophosphate (F-UMP); replacing uracil, F-UMP incorporates into RNA and inhibits RNA processing, thereby inhibiting cell growth. Another active metabolite, 5-5-fluoro-2'-deoxyuridine-5'-O-monophosphate (F-dUMP), inhibits thymidylate synthase, resulting in the depletion of thymidine triphosphate (TTP), one of the four nucleotide triphosphates used in the in vivo synthesis of DNA. Other fluorouracil metabolites incorporate into both RNA and DNA; incorporation into RNA results in major effects on both RNA processing and functions., This molecule is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and other organisms with data available., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid.",CHEMBL185,,
+[C][C@][C][C][=N][O][N][=C][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0,1.0,0.0,,,,,,,0.0,,0.0,RGLLOUBXMOGLDQ-IVEVATEUSA-N,14708.0,This molecule is a steroid. It derives from a hydride of an estrane.,CHEMBL1893554,,
+[C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][=N][C][=C][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][=C][C][=C][Ring1][=N][Ring2][Ring1][=Branch1],Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,YTKUWDBFDASYHO-UHFFFAOYSA-N,65628.0,"This molecule is a parenterally administered alkylating agent used alone and in combination with other antineoplastic agents in the treatment of chronic lymphocytic leukemia and refractory forms of non-Hodgkin lymphoma. This molecule therapy is associated with minor transient serum enzyme elevations during treatment and to rare instances of clinically apparent liver injury, with jaundice generally arising as a part of a generalized hypersensitivity syndrome. This molecule also has potent immunosuppressive activity and can cause reactivation of chronic hepatitis B that can be severe and even fatal.",CHEMBL487253,,
+[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@H1][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C][Branch1][Ring1][C][N][=C][C][C@H1][Ring1][Branch2][N][C@H1][Ring2][Ring1][C][O][O][C][C@@][Ring2][Ring1][O][Branch1][C][C][O],CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O,,,,,,,,0.0,,0.0,,,URWAJWIAIPFPJE-LSCKVXDNSA-N,,,CHEMBL3706391,,
+[O][=C][Branch1][N][N][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(NNCS(=O)(=O)[O-])c1ccncc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GQZQCROBCYNTMU-UHFFFAOYSA-M,,,,O=C(NNCS(=O)(=O)[O-])c1ccncc1,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][O],CCCCCCCCCC(=O)NO,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,1.0,QZXOLBPUAUOQFB-UHFFFAOYSA-N,142752.0,This molecule is a hydroxamic acid. It is functionally related to a decanamide.,CHEMBL1888403,,
+[C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O],CCC(C)C(N)C(=O)O,,,,,,,,0.0,,0.0,,,AGPKZVBTJJNPAG-UHFFFAOYSA-N,57397079.0,This molecule is a natural product found in Mus musculus and Daphnia magna with data available.,,CCC(C)C(N)C(=O)O,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Branch1],CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IWCWQNVIUXZOMJ-MISYRCLQSA-N,65781.0,This molecule is a diterpenoid.,CHEMBL2104585,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][N+1][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Ring1][=C],C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IXWDUZLHWJKVPX-UHFFFAOYSA-N,6244.0,This molecule is a member of isoindoles.,CHEMBL1398654,,
+[C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][S],CCCCCCC(C)(C)S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MPBLPZLNKKGCGP-UHFFFAOYSA-N,,,CHEMBL1870953,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C],Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.0,0.0,0.0,,,0.0,,,1.0,,0.0,0.0,VREFGVBLTWBCJP-UHFFFAOYSA-N,2118.0,"This molecule is an orally available benzodiazepine used predominantly for therapy of anxiety. As with most benzodiazepines, alprazolam t has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from alprazolam has been reported but is very rare.",CHEMBL661,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C],CCc1ccccc1CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVNYFPKFSJIPBJ-UHFFFAOYSA-N,8657.0,This molecule is a natural product found in Gossypium hirsutum and Zingiber officinale with data available.,CHEMBL3186870,,
+[C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2],CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZCJPOPBZHLUFHF-UHFFFAOYSA-N,31070.0,"This molecule appears as brown waxy solid or colorless solid. Used as a nematocide. (EPA, 1998)",CHEMBL1313005,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLCQZHSMCYCDJL-UHFFFAOYSA-N,153909.0,This molecule appears as colorless crystals. Non corrosive. Used as an herbicide.,CHEMBL1229780,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C],CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PZBLUWVMZMXIKZ-UHFFFAOYSA-N,,,CHEMBL3187049,,
+[C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1],Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YWBVHLJPRPCRSD-UHFFFAOYSA-N,43079.0,This molecule is a phenylpyridine. It has a role as a carotenoid biosynthesis inhibitor.,CHEMBL1887342,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)Cc1ccccc1-2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,6853.0,"This molecule is a white leaflets. Sublimes easily under a vacuum. Fluorescent when impure. (NTP, 1992)",CHEMBL16236,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc2c(c1)-c1cccc3cccc-2c13,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,GVEPBJHOBDJJJI-UHFFFAOYSA-N,9154.0,"This molecule appears as light yellow fine crystals. (NTP, 1992)",CHEMBL355014,,
+[C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],CC(=O)CC(C)(C)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OAFJAALOFJVHMK-UHFFFAOYSA-N,,,CHEMBL3182057,,
+[C][C][Branch1][C][O][C][S][C][Branch1][C][C][Branch1][C][O][C][S][Ring1][=Branch2],CC1(O)CSC(C)(O)CS1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,,NHKIYYMFGJBOTK-UHFFFAOYSA-N,62105.0,This molecule is a member of dithianes.,CHEMBL3181874,,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1],CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,PTCGDEVVHUXTMP-UHFFFAOYSA-N,47898.0,"This molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether, a member of (trifluoromethyl)benzenes and a benzanilide fungicide.",CHEMBL487185,,
+[C][C][Branch1][C][C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][N][=C][N][=C][Ring1][=Branch1],CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VEVZCONIUDBCDC-UHFFFAOYSA-N,73668.0,This molecule is an alkylbenzene.,CHEMBL3184763,,
+[C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring1][N][Ring1][#Branch1],CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,IMKJGXCIJJXALX-SHUKQUCYSA-N,929262.0,This molecule is a naphthofuran.,CHEMBL304461,,
+[O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O].[O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,BHMQPOVFZJYSEZ-SAOREFPWSA-L,,,,O=C1OC(C(O)CO)C([O-])=C1O.O=C1OC(C(O)CO)C([O-])=C1O,
+[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C/C=C(\C)C(=O)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KVMWYGAYARXPOL-QDEBKDIKSA-N,5357002.0,"This molecule is a natural product found in Pelargonium vitifolium, Achillea abrotanoides, and other organisms with data available.",CHEMBL3560718,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZTVIKZXZYLEVOL-MCOXGKPRSA-N,,,CHEMBL1618018,,
+[C][C][N][C][=N][C][Branch1][Branch2][N][C][Branch1][C][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=N],CCNc1nc(NC(C)CC)nc(OC)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,ZJMZZNVGNSWOOM-UHFFFAOYSA-N,33443.0,"This molecule is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.",CHEMBL1894841,,
+[C][C][N][C][=N][C][Branch1][Ring2][N][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][O],CCNc1nc(NCC)nc(SC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MGLWZSOBALDPEK-UHFFFAOYSA-N,13905.0,"This molecule is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.",CHEMBL1888800,,336794.0
+[C][#C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYYMILHAKOURNM-UHFFFAOYSA-N,19587.0,This molecule is a member of ureas.,CHEMBL3185882,,
+[C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C],CC(=O)OC/C=C(/C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HIGQPQRQIQDZMP-FLIBITNWSA-N,1549025.0,"This molecule is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It is functionally related to a nerol.",CHEMBL2268549,,372617.0
+[C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=O],CCCC(=O)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MWVFCEVNXHTDNF-UHFFFAOYSA-N,19707.0,"This molecule is a yellow liquid. Sharp penetrating odor in high concentrations. Sweet, aromatic odor when diluted. (NTP, 1992), This molecule is an alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively. It has a role as a metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Myrtus communis and Corynebacterium glutamicum with data available.",CHEMBL3187497,,
+[C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1ccnc2ccccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MUDSDYNRBDKLGK-UHFFFAOYSA-N,10285.0,This molecule is a methylquinoline carrying a methyl substituent at position 4. It has a role as a mutagen.,CHEMBL9734,,
+[O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMIIGOLPHOKFCH-UHFFFAOYSA-N,107.0,"This molecule is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to a propionic acid. It is a conjugate acid of a 3-phenylpropionate.",CHEMBL851,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COc1ccccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ABDKAPXRBAPSQN-UHFFFAOYSA-N,7043.0,This molecule is a dimethoxybenzene with the methoxy groups at ortho-positions. It has a role as a plant metabolite.,CHEMBL1668603,,319339.0
+[C][C][C][/C][=C][/C][O],CCC/C=C/CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCHHRLHTBGRGOT-SNAWJCMRSA-N,5318042.0,This molecule is a primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol and a primary allylic alcohol.,CHEMBL2228463,,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],COc1cccc(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DPZNOMCNRMUKPS-UHFFFAOYSA-N,9025.0,This molecule is a member of methoxybenzenes.,CHEMBL2252486,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDJKXXJCMXVBJW-UHFFFAOYSA-N,12398.0,"Hexagonal leafs. (NTP, 1992)",CHEMBL3185332,,
+[C][=C][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring2][O][Ring1][#Branch2][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Ring1][=Branch2][Ring2][Ring1][Branch1][C],C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,,0.0,OHCQJHSOBUTRHG-KGGHGJDLSA-N,47936.0,"This molecule is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.",CHEMBL52606,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C],O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UVCJGUGAGLDPAA-UHFFFAOYSA-N,33919.0,This molecule is a member of benzimidazoles.,CHEMBL1987518,,
+[C][C][C][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C],CCC(C)c1nccnc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QMQDJVIJVPEQHE-UHFFFAOYSA-N,520098.0,This molecule is a member of pyrazines and an aromatic ether.,CHEMBL94514,,
+[C][C][=C][C][Branch2][=Branch1][#Branch2][C][=Branch2][Ring2][Branch2][=C][C][=C][C][=Branch2][Ring1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring1][P][=C][C][=C][Ring2][Ring2][=N][N],Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YYFKIDWHGHKVRF-UHFFFAOYSA-L,,,,Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1N,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][OH0],CC1(C)CC(=O)CC(C)(C)N1[O],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WSGDRFHJFJRSFY-UHFFFAOYSA-N,520789.0,This molecule is a member of the class of aminoxyls that is TEMPO carrying an oxo group at position 4. It has a role as a radical scavenger. It is a member of aminoxyls and a member of piperidones. It is functionally related to a TEMPO.,CHEMBL606972,,
+[O][C][C][C][C][C][C][Ring1][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][Ring1][#Branch1],OCC1CC2CC1C1CCC(CO)C21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OTLDLKLSNZMTTA-UHFFFAOYSA-N,,,CHEMBL3184469,,
+[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][=C][Ring2][Ring1][C],C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,GRPURDFRFHUDSP-UHFFFAOYSA-N,,,CHEMBL3185572,,
+[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LYFGICBMDDQANM-UHFFFAOYSA-L,,,,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][Ti][Branch1][=C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C],CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NOGBEXBVDOCGDB-NZTFDADUSA-L,,,,CCOC(=O)C=C(C)O[Ti](OC(C)=CC(=O)OCC)(OC(C)C)OC(C)C,
+[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O],CC1(C)C(O)C(C)(C)C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FQXGHZNSUOHCLO-UHFFFAOYSA-N,,,CHEMBL3186932,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][Ring2][Ring1][Ring2][=O],CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DACOQFZGGLCXMA-UHFFFAOYSA-N,33925.0,This molecule is a member of barbiturates.,CHEMBL327407,,
+[O][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C1OC(=O)c2cccc3cccc1c23,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,GRSMWKLPSNHDHA-UHFFFAOYSA-N,6693.0,This molecule is a cyclic dicarboxylic anhydride.,CHEMBL316059,,50220.0
+[C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2],CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,,,NZLVRVYNQYGMAB-UHFFFAOYSA-N,4822.0,This molecule is a member of thioxanthenes.,CHEMBL152408,,
+[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][C@@H1][Ring2][Ring2][Branch2][Ring2][Ring1][Ring2],CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WLQCPSFWJHLZAY-CCZWQWCCSA-N,,,,CN(C)C1C(O)=C(C(=O)NCNC(CCCCN)C(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O][O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][#C][N][Branch1][C][C][C],CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NSYZCCDSJNWWJL-YXOIYICCSA-N,443953.0,"This molecule is a erythromycin derivative that is erythromycin A in which the hydroxy group at position 3R is substituted by a (4-ethoxy-4-oxobutanoyl)oxy group. It is used for the treatment of a wide variety of bacterial infections. It is a succinate ester, a cyclic ketone, an erythromycin derivative and an ethyl ester. It is functionally related to an erythromycin A.",CHEMBL1200688,,
+[O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O],O=C(O)CC(C(=O)O)S(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,ULUAUXLGCMPNKK-UHFFFAOYSA-N,21220.0,This molecule is a thia fatty acid.,CHEMBL3186721,,
+[C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][C][O][C@H1][O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][N][C][C][C@H1][Ring1][=Branch2][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][N],CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,BIDUPMYXGFNAEJ-APGVDKLISA-N,5284517.0,"These molecules is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has a role as an antibacterial agent and a metabolite. It is an aminoglycoside antibiotic, an amino cyclitol glycoside, a primary amino compound, a diol and a monocarboxylic acid amide.",CHEMBL3084803,,
+[C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O][O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][#C][N][Branch1][C][C][C],CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,,,,,,,0.0,,0.0,,,TYQXKHPOXXXCTP-CSLYCKPJSA-N,71277.0,This molecule is an erythromycin derivative. It is functionally related to an erythromycin A.,CHEMBL2220427,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,METKIMKYRPQLGS-UHFFFAOYSA-N,2249.0,"This molecule is a cardioselective beta-blocker that is widely used in the treatment of hypertension and angina pectoris. This molecule has been linked to rare cases of drug induced liver injury, some of which have been fatal.",CHEMBL24,,
+[C][C][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCNC(C)(C)COC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,VXJABHHJLXLNMP-UHFFFAOYSA-N,4065.0,This molecule is a benzoate ester.,CHEMBL127810,,75575.0
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C@H1][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][O],C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,,0.0,UYIFTLBWAOGQBI-BZDYCCQFSA-N,222757.0,This molecule is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It is functionally related to a 17beta-estradiol.,CHEMBL282575,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,1.0,0.0,UOACKFBJUYNSLK-XRKIENNPSA-N,9403.0,This molecule is a steroid ester.,CHEMBL1200973,,
+[C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][=Branch1][O][C][Branch1][C][C][=O],CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZIJKGAXBCRWEOL-SAXBRCJISA-N,31340.0,This molecule is a glycoside.,CHEMBL2105790,,
+[O][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC(O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PWMWNFMRSKOCEY-UHFFFAOYSA-N,7149.0,This molecule is a member of benzenes.,CHEMBL3188703,,
+[C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],CC1=CC(=O)c2ccccc2C1=O,0.0,0.0,1.0,0.0,,,0.0,1.0,0.0,,,1.0,MJVAVZPDRWSRRC-UHFFFAOYSA-N,4055.0,"This molecule is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical, a human urinary metabolite, an angiogenesis inhibitor, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an antineoplastic agent. It is a member of 1,4-naphthoquinones and a vitamin K.",CHEMBL590,,
+[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Cl],Cc1cc(O)ccc1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,CFKMVGJGLGKFKI-UHFFFAOYSA-N,1732.0,"This molecule appears as a pinkish to white crystalline solid with a phenolic odor. Melting point 64-66 °C. Shipped as a solid or in a liquid carrier. Soluble in aqueous base. Toxic by ingestion, inhalation or skin absorption. Used as an external germicide. Used as a preservative in paints and inks.",CHEMBL1230222,,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1c(Cl)cc(Cl)c(Cl)c1Cl,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,1.0,VGVRPFIJEJYOFN-UHFFFAOYSA-N,6028.0,"This molecule appears as brown flakes or beige solid. Strong odor. (NTP, 1992)",CHEMBL320361,,
+[C][=C][C][=C][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][N],c1ccc(CC2=NCCN2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JIVZKJJQOZQXQB-UHFFFAOYSA-N,5504.0,"This molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.",CHEMBL770,,
+[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XBBDACCLCFWBSI-ZETCQYMHSA-N,23497.0,This molecule is a tyrosine derivative.,CHEMBL1328898,,
+[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BFNCJMURTMZBTE-UHFFFAOYSA-N,60840.0,This molecule is a member of naphthalenes.,CHEMBL92484,,50959.0
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][O][N][N][=C][Branch1][C][C][C],CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OPQRBXUBWHDHPQ-UHFFFAOYSA-N,3277.0,"This molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an ethyl ester and a pyrazolopyridine.",CHEMBL356388,,91244.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C],CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MHFRGQHAERHWKZ-HHHXNRCGSA-N,6918215.0,This molecule is a 1-octadecyl-2-methylglycero-3-phosphocholine that is the (R)-enantiomer of edelfosine.,CHEMBL107514,,
+[N][C][C][C][C][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][F],NCCCC(N)(C(=O)O)C(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VLCYCQAOQCDTCN-UHFFFAOYSA-N,3009.0,This molecule is a fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has a role as a trypanocidal drug. It is a fluoroamino acid and an alpha-amino acid. It is functionally related to an ornithine.,CHEMBL830,,
+[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@@][Ring1][O][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring2][C][C][C][Ring2][Ring1][#Branch1][=O],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O,1.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,CZWCKYRVOZZJNM-USOAJAOKSA-M,20057076.0,This molecule is the conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroepiandrosterone sulfate.,,CC12CCC3C(CC=C4CC(OS(=O)(=O)[O-])CCC43C)C1CCC2=O,
+[C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring2][O],CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,,0.0,AADCDMQTJNYOSS-LBPRGKRZSA-N,57267.0,This molecule is a member of salicylamides.,CHEMBL8946,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O],CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OTKJDMGTUTTYMP-ROUUACIJSA-N,3058739.0,"This molecule has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.",CHEMBL1442934,,
+[C][C][C][C][C][C][C][Branch1][C][O][C][O],CCCCCCC(O)CO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AEIJTFQOBWATKX-UHFFFAOYSA-N,14231.0,This molecule is an octanediol.,CHEMBL3186864,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=C(C)C(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AOJOEFVRHOZDFN-UHFFFAOYSA-N,,,CHEMBL3187485,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1],C=C(C)C(=O)OCC1CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LCXXNKZQVOXMEH-UHFFFAOYSA-N,17151.0,This molecule is a member of oxolanes.,CHEMBL3561338,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C],C=CC(=O)OCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LNMQRPPRQDGUDR-UHFFFAOYSA-N,,,CHEMBL3561313,,
+[C][C][C][=C][N][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=C][Ring1][P][N][=Ring2][Ring1][Branch1],Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXCPQSJAVKGONC-UHFFFAOYSA-N,91759.0,This molecule is a sulfonamide.,CHEMBL1389671,,258326.0
+[C][C][C][N][Branch1][Ring2][C][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MNFMIVVPXOGUMX-UHFFFAOYSA-N,36392.0,This molecule is a C-nitro compound.,CHEMBL1256704,,
+[C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][C],CCCSP(=O)(OCC)SCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VJYFKVYYMZPMAB-UHFFFAOYSA-N,3289.0,This molecule is one of a family of organophosphorus pesticides. It is combustible though it may require some effort to ignite. It is very toxic by skin absorption and inhalation. It may or may not be water soluble.,CHEMBL1894994,,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2],CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YREQHYQNNWYQCJ-UHFFFAOYSA-N,71245.0,This molecule is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It is functionally related to a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.,CHEMBL2105573,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2],COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,,0.0,ZNOLGFHPUIJIMJ-UHFFFAOYSA-N,31200.0,"This molecule is a brownish-yellow oil. Used as a selective acaricide and a contact and stomach insecticide against chewing and sucking insects on rice, orchard fruits, vegetables, cereals, cotton and forest. Also used against flies, mosquitoes, and cockroaches. (EPA, 1998)",CHEMBL347698,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,1.0,,XFDJMIHUAHSGKG-UHFFFAOYSA-N,91655.0,"This molecule is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.",CHEMBL1879701,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,0.0,0.0,,,0.0,0.0,,,,,1.0,,UDHXJZHVNHGCEC-UHFFFAOYSA-N,19402.0,"Crystals. Commercially available as oil concentrate and as dust concentrate. Used as an anticoagulant rodenticide. Chronic acting, multiple dose rodenticide. (EPA, 1998)",CHEMBL1874081,,
+[C][C][Branch1][C][C][Branch1][C][C][N][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,CNKHSLKYRMDDNQ-UHFFFAOYSA-N,114994.0,This molecule is a bisacylhydrazine insecticide and a member of monochlorobenzenes. It is functionally related to a N'-benzoyl-N-(tert-butyl)benzohydrazide.,CHEMBL226969,,141810.0
+[O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N],O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SHZKQBHERIJWAO-AATRIKPKSA-N,5282440.0,This molecule is a member of cinnamic acids.,CHEMBL11662,,
+[C][C][O][C][=Branch1][C][=O][O][C@][Branch1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][N][C],CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,0.0,,,0.0,,,0.0,FNPXMHRZILFCKX-KAJVQRHHSA-N,6714002.0,This molecule is a corticosteroid hormone.,CHEMBL1200386,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AYIRNRDRBQJXIF-NXEZZACHSA-N,114811.0,"This molecule is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It is functionally related to a dichloroacetic acid.",CHEMBL1241590,,
+[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,FRQMUZJSZHZSGN-HBNHAYAOSA-N,10631.0,"This molecule is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.",CHEMBL1390,,118731.0
+[C][C@@H1][C][N][Branch2][Ring1][#Branch2][C@H1][C][C][C@][Branch1][Ring1][C][#N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][C@][Ring2][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCGOMHNNNFPNMX-KYTRFIICSA-N,54385.0,This molecule is a member of piperidines.,CHEMBL1615438,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][Branch2][Branch1][O][C@H1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Ring2][Ring1][C][C][Ring2][Branch1][=Branch1][=O],O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IPQVTOJGNYVQEO-KGFNBKMBSA-N,73111.0,"This molecule is a yellow-brown powder with a slight odor and taste. (NTP, 1992)",CHEMBL2368547,,
+[O][=C][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVYADZUPLLSGPU-UHFFFAOYSA-N,5161.0,This molecule is a nonacetylated dimer of salicylic acid that is used in the treatment of chronic arthritis as an analgesic and antipyretic. This molecule can cause moderate serum aminotransferase elevations when given in high doses in a manner similar to aspirin.,CHEMBL154111,,
+[O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O],OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,0.0,0.0,0.0,,,0.0,,,0.0,,,0.0,GIIZNNXWQWCKIB-UHFFFAOYSA-N,5152.0,"This molecule is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It is functionally related to a phenylethanolamine.",CHEMBL1263,,
+[C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C],CCC(=O)OC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WYVAMUWZEOHJOQ-UHFFFAOYSA-N,31263.0,This molecule is a colorless liquid with a pungent odor. Flash point 165 °F. Density 8.4 lb /gal. Corrosive to metals and tissue.,CHEMBL3186472,,
+[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][Ring2][Ring1][O],Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.0,0.0,0.0,,,0.0,1.0,1.0,0.0,1.0,1.0,1.0,GXPHKUHSUJUWKP-UHFFFAOYSA-N,5591.0,"This molecule was the first thiazolidinedione approved for use in the United States and was licensed for use in type 2 diabetes in 1997, but withdrawn 3 years later because of the frequency of liver injury including acute liver failure associated with its use.",CHEMBL408,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBEQULMOCCWAQT-WOJGMQOQSA-N,5282443.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold and as a short acting sedative. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL855,,
+[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C],COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XWVOEFLBOSSYGM-UHFFFAOYSA-N,12478.0,This molecule is a member of morpholines.,CHEMBL1697853,,
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][O][Ring1][S],Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FMHHVULEAZTJMA-UHFFFAOYSA-N,5585.0,"These molecules is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.",CHEMBL1475,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CCOP(=S)(OCC)Oc1cnc2ccccc2n1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,JYQUHIFYBATCCY-UHFFFAOYSA-N,26124.0,"This molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a quinoxalin-2-ol.",CHEMBL1893890,,
+[N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1],Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,,,,,,,,0.0,,0.0,,,REJHVSOVQBJEBF-UHFFFAOYSA-N,5284378.0,"This molecule appears as odorless yellowish microscopic needles or cream-colored powder. pH approximately 4.3 at 30 g/L water (suspension). (NTP, 1992)",CHEMBL3185470,,
+[N][C][C][C][C][Branch1][=N][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][Ring1][=C],NC1CCC(CC2CCC(N)CC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DZIHTWJGPDVSGE-UHFFFAOYSA-N,15660.0,"Yellowish white liquid or brown solid paste. (NTP, 1992)",CHEMBL1492978,,
+[N][#C][/C][Branch1][C][N][=C][Branch1][C][/N][C][#N],N#C/C(N)=C(/N)C#N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DPZSNGJNFHWQDC-ARJAWSKDSA-N,2723951.0,"This molecule is a brown powder. (NTP, 1992)",CHEMBL1701646,,
+[N][C][C][C][C][C][C][N],NCCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NAQMVNRVTILPCV-UHFFFAOYSA-N,16402.0,This molecule is a colorless crystalline solid. It is soluble in water. It is corrosive to metals and tissue. Produces toxic oxides of nitrogen during combustion.,CHEMBL303004,,
+[C][C@H1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,0.0,,0.0,XGWIJUOSCAQSSV-XHDPSFHLSA-N,13218777.0,This molecule is a hexythiazox.,CHEMBL1904578,,
+[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,0.0,,,,,,1.0,1.0,0.0,1.0,1.0,,APQHKWPGGHMYKJ-UHFFFAOYSA-N,16682746.0,"This molecule appears as clear pale yellow liquid. Toxic by skin absorption or inhalation of vapors. Used as a bactericide, fungicide and chemical intermediate.",,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,
+[C][C][Branch1][Ring1][C][Cl][O][C][Branch1][C][C][C][Cl],CC(CCl)OC(C)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QCFYJCYNJLBDRT-UHFFFAOYSA-N,7944.0,"This molecule is a colorless to light brown liquid. Odor threshold concentration 200 micrograms/liter. (NTP, 1992)",CHEMBL1403227,,
+[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][Br][C][Br],OCC(CO)(CBr)CBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHUGKEQJSLOLHL-UHFFFAOYSA-N,18692.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL1407005,,
+[C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][/C][=C][Branch1][C][\Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OMFRMAHOUUJSGP-UNOMPAQXSA-N,5281872.0,"This molecule is a pyrethroid (type 1) insecticide that affects the nervous system of insects. Products containing bifenthrin include Talstar, Capture, Brigade, This moleculee, Ortho Home Defense Max, and Scotts LawnPro Step 3. The This molecule Molecule, a 4th generation pyrethroid, was discovered and developed by FMC Corporation Pty Ltd it. This molecule is virtually insoluble in water with a solubility of 0.1 mg/l. Given its low solubility, bifenthrin has high persistence in soil (half life = 7 days - 8 months) and consequently it is the longest residual termiticide currently registered on the market today.  A pyrethroid is a synthetic chemical compound similar to the natural chemical pyrethrins produced by the flowers of pyrethrums (Chrysanthemum cinerariaefolium and C. coccineum). Pyrethroids are common in commercial products such as household insecticides and insect repellents. In the concentrations used in such products, they are generally harmless to human beings but can harm sensitive individuals. They are usually broken apart by sunlight and the atmosphere in one or two days, and do not significantly affect groundwater quality except for being toxic to fish. Insects with certain mutations in their sodium channel gene may be resistant to pyrethroid insecticides. (L811, L708, L860)",CHEMBL68000,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][=Branch2][Br],CC1(C)C(=O)N(Br)C(=O)N1Br,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,VRLDVERQJMEPIF-UHFFFAOYSA-N,6479.0,"This molecule is an organobromide compound derived from the heterocycle called dimethylhydantoin. It is widely used as a disinfectant used for drinking water purification, recreational water treatment, as a bleaching agent in pulp and paper mills, and for treating industrial/commercial water cooling systems. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L690)",CHEMBL3184055,,
+[Cl][C][C][O][C][C][Cl],ClCCOCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZNSMNVMLTJELDZ-UHFFFAOYSA-N,8115.0,"This molecule is a colorless, nonflammable liquid with a strong unpleasant odor. It dissolves easily in water, and some of it will slowly evaporate to the air. It does not occur naturally. This molecule is made in factories, and most of it is used to make pesticides. Some of it is used as a solvent, cleaner, component of paint and varnish, rust inhibitor, or as a chemical intermediate to make other chemicals.",CHEMBL1613350,,
+[O][=C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCXVZYZYPLLWCC-UHFFFAOYSA-N,6049.0,"This molecule is a colorless crystalline solid. It is slightly soluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. It is used in chemical analysis, to make detergents and cleaning compounds, and for many other uses.",CHEMBL858,,
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],Nc1c2c(nc3ccccc13)CCCC2,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLJREFDVOIBQDA-UHFFFAOYSA-N,1935.0,"This molecule is an oral acetylcholinesterase inhibitor previously used for therapy of Alzheimer disease. This molecule therapy is associated with a very high rate of serum aminotransferase elevations during therapy and has been linked to several instances of clinically apparent, acute liver injury.",CHEMBL95,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NCCHARWOCKOHIH-UHFFFAOYSA-N,11954.0,"This molecule is an off-white crystalline solid. (NTP, 1992)",CHEMBL275261,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O],CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,JBCHWGTZAAZJKG-UHFFFAOYSA-N,,,CHEMBL2022011,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][S],Cc1ccc(O)c(-n2nc3ccccc3n2)c1,0.0,0.0,1.0,,1.0,0.0,0.0,,1.0,0.0,,0.0,MCPKSFINULVDNX-UHFFFAOYSA-N,17113.0,This molecule is a member of triazoles.,CHEMBL1564747,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl],CCCCCCCCCCCCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RNHWYOLIEJIAMV-UHFFFAOYSA-N,17043.0,This molecule is a natural product found in Portulaca oleracea with data available.,CHEMBL3184755,,
+[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C],Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,0.0,,0.0,,,,,,,,1.0,,WYSSJDOPILWQDC-UHFFFAOYSA-N,,,CHEMBL3183034,,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C],COc1ccc(Cl)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDYDAUQHTVCCBX-UHFFFAOYSA-N,,,CHEMBL3187117,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],Oc1ccc(Cl)cc1C1CCCC1,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,LZUKCYHMVDGDBK-UHFFFAOYSA-N,,,CHEMBL3185652,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N],Cc1cc(Cl)ccc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CXNVOWPRHWWCQR-UHFFFAOYSA-N,7251.0,"This molecule is a gray to white solid with a weak fishy odor. Sinks in water. Freezing point is 77 °F. (USCG, 1999)",CHEMBL3181910,,
+[O][=C][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O],O=C1CCCc2c(O)cccc21,,,,,,,,,,0.0,,,YPPZCRZRQHFRBH-UHFFFAOYSA-N,,,CHEMBL3561186,,
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N],CCN1CCCC1CN,,,,,,,,0.0,,0.0,,,UNRBEYYLYRXYCG-UHFFFAOYSA-N,,,CHEMBL3183533,,
+[C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][O][C][Branch1][C][C][=O],CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O,,,,,,,,0.0,,0.0,,,VQHGRIUWSVCJPX-ULPOLMMYSA-N,656637.0,This molecule is a steroid ester.,CHEMBL3561694,,
+[O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],Oc1cccc2[nH]ccc12,,,,,,,,,,0.0,,,NLMQHXUGJIAKTH-UHFFFAOYSA-N,75421.0,This molecule is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles.,CHEMBL446571,,
+[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,,,,,,,,,,0.0,,,APQPGQGAWABJLN-UHFFFAOYSA-N,3360.0,This molecule is an organic molecular entity.,CHEMBL2105075,,
+[C][O][C][=C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][N][O][C],COc1cc2nc(Cl)nc(N)c2cc1OC,,,,,,,,0.0,,0.0,,,HWIIAAVGRHKSOJ-UHFFFAOYSA-N,,,CHEMBL3561187,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)c1ccccc1NCCc1ccccc1,,,,,,,,0.0,,0.0,,,HLNLBEFKHHCAMV-UHFFFAOYSA-N,31635.0,This molecule is an aminobenzoic acid.,CHEMBL2106178,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],CC(=O)c1cc2ccccc2s1,,,,,,,,0.0,,0.0,,,SGSGCQGCVKWRNM-UHFFFAOYSA-N,,,CHEMBL541695,,
+[N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=O)NS(=O)(=O)c1ccc(Cl)cc1,,,,,,,,0.0,,0.0,,,AZEPYUPSYWCRBG-UHFFFAOYSA-N,89785.0,This molecule is a sulfonamide.,CHEMBL3184360,,
+[C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O],Cc1occc(=O)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XPCTZQVDEJYUGT-UHFFFAOYSA-N,8369.0,"This molecule is a white crystalline powder with a fragrant caramel-butterscotch odor. pH (5% aqueous solution) 5.3. (NTP, 1992), This molecule is a member of 4-pyranones. It has a role as a metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Cercidiphyllum japonicum, Coffea arabica, and other organisms with data available.",CHEMBL31422,,
+[C][C][C][Branch1][Ring1][C][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],CCC(CC)Nc1ccc(C)c(C)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,ZOTRFGNOTDLOAU-UHFFFAOYSA-N,,,CHEMBL3184416,,
+[C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][#Branch1][C],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,PSGAAPLEWMOORI-PEINSRQWSA-N,6279.0,"This molecule is an odorless white to off-white microcrystalline powder. (NTP, 1992)",CHEMBL717,,
+[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMEDXOLNCUSCGS-UHFFFAOYSA-N,3168.0,"This molecule is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has a role as an antiemetic, a dopaminergic antagonist, a first generation antipsychotic and an anaesthesia adjuvant. It is a member of benzimidazoles, an organofluorine compound and an aromatic ketone.",CHEMBL1108,,
+[C][C][C][C][N][=C][=O],CCCCN=C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNHVTXYLRVGMHD-UHFFFAOYSA-N,8110.0,"This molecule appears as a clear, colorless liquid with a pungent odor. Very toxic by ingestion, and may also be toxic by skin absorption and inhalation. Vapors heavier than air. Less dense than water and insoluble in water. Produces toxic oxides of nitrogen during combustion.",CHEMBL27104,,
+[C][C][C][C][N][C][C][Ring1][#Branch1],C1CCCNCC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSIQJIWKELUFRJ-UHFFFAOYSA-N,8119.0,This molecule appears as a colorless liquid with an ammonia-like odor. Flash point 65 °F. Toxic by ingestion. Corrosive to metals and tissue. Combustion produces toxic oxides of nitrogen.,CHEMBL1375444,,
+[O][C][C][S][C][C][O],OCCSCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YODZTKMDCQEPHD-UHFFFAOYSA-N,5447.0,"This material has many uses, including as a precursor to the sulfur mustard family of chemical weapons. It is chemically similar to thioglycol and is expected to react in a similar way to this material. See the chemical datasheet for thioglycol for more information.",CHEMBL444480,,170811.0
+[P][#In],P#[In],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GPXJNWSHGFTCBW-UHFFFAOYSA-N,31170.0,"This molecule is a phosphide of indium. It is a semiconductor used in high-power and high-frequency electronics because of its superior electron velocity with respect to the more common semiconductors silicon and gallium arsenide. It also has a direct bandgap, making it useful for optoelectronics devices like laser diodes. Metal phosphides are hydrolysed to phosphine upon contact with water or stomach acid. Phosphine is a colorless, flammable, explosive, and toxic gas. (L980, L986)",,P#[In],
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,CVAVMIODJQHEEH-UHFFFAOYSA-O,6695.0,"This molecule is a purple powder. (NTP, 1992)",CHEMBL1185708,,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,CLKZWXHKFXZIMA-UHFFFAOYSA-N,40813.0,"This molecule is a yellow, resembling corn meal. Used as a single-dose, acute rodenticide. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL1528242,,
+[C][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch2][=C][Ring1][=C],Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ALZOLUNSQWINIR-UHFFFAOYSA-N,91749.0,"This molecule is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound.",CHEMBL2448918,,
+[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2],CCOc1ccc2c(c1)C(C)CC(C)(C)N2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLDDCEXDGNXCIO-UHFFFAOYSA-N,,,CHEMBL176666,,
+[C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I],CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VVDGWALACJEJKG-UHFFFAOYSA-N,3723.0,"This molecule is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.",CHEMBL1201239,,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2],CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,0.0,0.0,1.0,,,0.0,0.0,,0.0,0.0,,0.0,NLYNUTMZTCLNOO-UHFFFAOYSA-N,25912.0,This molecule is a member of ureas.,CHEMBL1275654,,
+[O][=C][Branch2][Ring1][S][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I],O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FFINMCNLQNTKLU-UHFFFAOYSA-N,3739.0,"This molecule is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).",CHEMBL1165268,,
+[O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],O=C(O)c1c(Cl)ccc(Cl)c1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XZIDTOHMJBOSOX-UHFFFAOYSA-N,5759.0,"This molecule is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. It has a role as a synthetic auxin, a herbicide and an agrochemical. It is a trichlorobenzene and a chlorobenzoic acid.",CHEMBL2260696,,
+[O][=C][Branch1][C][O][C][C][Branch1][C][Cl][C][=Branch1][C][=O][O],O=C(O)CC(Cl)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,QEGKXSHUKXMDRW-UHFFFAOYSA-N,27655.0,"This molecule is a C4-dicarboxylic acid that is succinic acid substituted at position 2 by a chloro group. It is an alpha,omega-dicarboxylic acid, a C4-dicarboxylic acid and a chlorocarboxylic acid. It is functionally related to a succinic acid.",CHEMBL3186215,,
+[N][#C][C][Cl],N#CCCl,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,RENMDAKOXSCIGH-UHFFFAOYSA-N,7856.0,"This molecule appears as a colorless liquid with a pungent odor. Flash point 118 °F. Insoluble in water and denser than water. Hence, sinks in water. Very toxic by ingestion, inhalation and skin absorption. A lachrymator. Used to make other chemicals and as a fumigant.",CHEMBL3187297,,
+[C][C][=C][C][=C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][N][=Ring1][Branch2],Cc1cccc2sc3nncn3c12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,DQJCHOQLCLEDLL-UHFFFAOYSA-N,39040.0,"This molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium.",CHEMBL357021,,
+[C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C],CC(=O)c1cc(C)oc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KBSVBCHYXYXDAG-UHFFFAOYSA-N,61527.0,"This molecule is a member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively. It has a role as a flavouring agent, a plant metabolite and a mutagen. It is an aromatic ketone, a member of furans and a methyl ketone.",CHEMBL1894194,,
+[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][O],C=C(C)C1CC=C(C)C(OC(C)=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YTHRBOFHFYZBRJ-UHFFFAOYSA-N,7335.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1351619,,
+[C][=C][C][C][C][=C][Branch1][C][C][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][Ring1][Ring2][Branch1][C][C][C],C=C1CCC=C(C)CC[C@@H]2[C@@H]1CC2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NPNUFJAVOOONJE-ZIAGYGMSSA-N,6887.0,"This molecule is a pale yellow oily liquid with an odor midway between odor of cloves and turpentine. (NTP, 1992)",,C=C1CCC=C(C)CCC2C1CC2(C)C,
+[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C],CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OFZCIYFFPZCNJE-UHFFFAOYSA-N,2576.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1233,,
+[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2],C=C(C)C1CC=C(C)C(O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BAVONGHXFVOKBV-UHFFFAOYSA-N,7438.0,This molecule is a clear colorless liquid. Insoluble in water.,CHEMBL1385229,,257234.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REIUXOLGHVXAEO-UHFFFAOYSA-N,12397.0,"This molecule is a colorless liquid with a faint odor of alcohol. Floats on water. (USCG, 1999)",CHEMBL26561,,
+[Mn+2],[Mn+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,WAEMQWOKJMHJLA-UHFFFAOYSA-N,27854.0,"This molecule is a divalent metal cation in which the metal is manganese. It has a role as a cofactor. It is a divalent metal cation, a manganese cation and a monoatomic dication.",,[Mn+2],
+[C][C][C][Branch1][C][C][Cl],CCC(C)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSPCSKHALVHRSR-UHFFFAOYSA-N,6563.0,This molecule is a chloroalkane that is butane which carries a chloro group at position 2. It derives from a hydride of a butane.,CHEMBL346529,,
+[C][C][C][C][O],CCCCO,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LRHPLDYGYMQRHN-UHFFFAOYSA-N,263.0,"This molecule is a colorless liquid. Used in organic chemical synthesis, plasticizers, detergents, etc., This molecule is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol, a short-chain primary fatty alcohol and an alkyl alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Cichorium endivia, and other organisms with data available.",CHEMBL14245,,
+[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],CC1=CC(=O)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HJOVHMDZYOCNQW-UHFFFAOYSA-N,6544.0,"This molecule is a clear liquid that smells like peppermint. It can be dissolved in water and evaporates somewhat faster than water. It is an industrial chemical used as a solvent in some printing inks, paints, lacquers, and adhesives. It is also used as an intermediate in the production of certain chemicals. Although isophorone is an industrial chemical, it also occurs naturally in cranberries.",CHEMBL1882894,,
+[N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],Nc1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VIUDTWATMPPKEL-UHFFFAOYSA-N,7375.0,This molecule appears as a colorless liquid with a fishlike odor. Insoluble in water and denser than water. Toxic by ingestion and inhalation. Used to make dyes and pharmaceuticals.,CHEMBL1162293,,
+[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],NNC(=O)c1ccncc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QRXWMOHMRWLFEY-UHFFFAOYSA-N,3767.0,"This molecule appears as odorless colorless or white crystals or white crystalline powder. Taste is slightly sweet at first and then bitter. pH (1% aqueous solution) 5.5-6.5. pH (5% aqueous solution) 6-8. (NTP, 1992)",CHEMBL64,,
+[O][=C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(O)c1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TWBYWOBDOCUKOW-UHFFFAOYSA-N,5922.0,This molecule is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.,CHEMBL1203,,
+[N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],NC(=O)c1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VFQXVTODMYMSMJ-UHFFFAOYSA-N,15074.0,"This molecule is a pyridinecarboxamide that is the monocarboxylic acid amide derivative of isonicotinic acid. It is functionally related to an isonicotinic acid., This molecule is a natural product found in Phaseolus vulgaris with data available.",CHEMBL271717,,
+[C][C][Branch1][C][C][C][O][N][=O],CC(C)CON=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,APNSGVMLAYLYCT-UHFFFAOYSA-N,10958.0,This molecule is a clear colorless to pale yellow liquid. Boiling point 154.4 °F (68 °C).,CHEMBL1526886,,
+[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O],OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SERLAGPUMNYUCK-DCUALPFSSA-N,88735.0,"This molecule is a diastereoisomeric mixture composed of 1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate and 6-O-alpha-D-glucopyranosyl-D-glucitol in a 1:1 ratio. It is used in the food industry as a sugar substitute and in the pharmaceutical industry as a tabletting excipient. It has a role as a sweetening agent, an excipient and a plasticiser. It contains a 6-O-alpha-D-glucopyranosyl-D-glucitol and a 1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate.",CHEMBL3187473,,
+[F][C][Branch1][C][F][O][C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F],FC(F)OC(Cl)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PIWKPBJCKXDKJR-UHFFFAOYSA-N,3763.0,This molecule is a commonly used inhalational anesthetic and has an excellent safety record. This molecule has been linked to rare instances of severe acute liver injury resembling halothane induced liver injury in small case series and individual case reports.,CHEMBL1256,,
+[C][=C][C][=C][Branch1][S][C][N+1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P],c1ccc(C[n+]2cccc3ccccc32)cc1,0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,VQGBPCIONNQYIL-UHFFFAOYSA-N,,,CHEMBL3306209,,
+[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCCCN1C(=O)c2ccccc2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLKDEVCJRCPTLN-UHFFFAOYSA-N,,,CHEMBL79250,,
+[O][=C][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2][Br],O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br,0.0,,0.0,0.0,,,,,0.0,,,,DBZJJPROPLPMSN-UHFFFAOYSA-N,27020.0,This molecule is an organobromine compound. It is functionally related to a fluorescein (lactone form).,CHEMBL408917,,161607.0
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][P][=Branch1][C][=O][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=N],Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,GUCYFKSBFREPBC-UHFFFAOYSA-N,,,CHEMBL3182971,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,LXJZYHPGRKBVGF-RMKNXTFCSA-N,,,CHEMBL3182519,,
+[C][C][C][C][C][C][C][C][O][C][C][C][#N],CCCCCCCCOCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JUBCYGQFVNMTIM-UHFFFAOYSA-N,,,CHEMBL3181931,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LSQZJLSUYDQPKJ-NJBDSQKTSA-N,33613.0,This molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of an amoxicillin(1-).,CHEMBL1082,,
+[C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][O],Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,0.0,0.0,0.0,,1.0,,,1.0,0.0,0.0,1.0,1.0,YMTYZTXUZLQUSF-UHFFFAOYSA-N,6620.0,This molecule is a bisphenol.,CHEMBL2392777,,387683.0
+[C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,HCNHNBLSNVSJTJ-UHFFFAOYSA-N,608116.0,This molecule is a diarylmethane.,CHEMBL2392656,,387600.0
+[C][C][C][C][C][#N],CCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFFFKMOABOFIDF-UHFFFAOYSA-N,8061.0,"This molecule is a clear colorless to yellow liquid. (NTP, 1992), This molecule is a nitrile.",CHEMBL1503158,,
+[C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P],COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,0.0,,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,YKEXNVPSARYZDR-UHFFFAOYSA-N,56638112.0,"CID is 56638112,compound_name is 3'-Hydroxy-2,4-dimethoxybenzophenone,cid_paras is 56638112,Molecular_Weight is 258.27,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 258.08920892,Monoisotopic_Mass is 258.08920892,Topological_Polar_Surface_Area is 55.8,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 305.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187051,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCOC(=O)c1ccc(O)cc1,0.0,0.0,1.0,,1.0,1.0,0.0,,1.0,0.0,1.0,,ZNSSPLQZSUWFJT-UHFFFAOYSA-N,,,CHEMBL3183634,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[N][#C][S-1],CCn1cc[n+](C)c1.N#C[S-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VASPYXGQVWPGAB-UHFFFAOYSA-M,,,CHEMBL3183790,,
+[C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCCCOC(=O)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,,,0.0,,1.0,,MBNSKHJDYXPONL-UHFFFAOYSA-N,586708.0,This molecule is a natural product found in Salvia moorcroftiana with data available.,CHEMBL2271362,,
+[O][=C][/C][=Branch1][#C][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,COHYTHOBJLSHDF-BUHFOSPRSA-N,,,CHEMBL599552,,
+[O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,0.0,,,1.0,,,,1.0,0.0,1.0,1.0,,WWCSTJWKTAXUGJ-UHFFFAOYSA-N,,,CHEMBL3186479,,
+[C][C@H1][C@H1][C@@H1][Branch1][#C][O][C@][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][O][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch2][Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][O][C@H1][Branch1][C][O][C][C@][Ring2][Branch1][=N][Branch1][C][C][C@H1][Ring2][=Branch1][C][C][C][C@@][Ring2][=Branch1][=Branch1][Ring2][#Branch1][C][C],C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C,0.0,,,,,1.0,,,1.0,,,,UVYVLBIGDKGWPX-XJVHMSFUSA-N,6537502.0,"This molecule is a spirostanyl glycoside that is digitogenin in which the 3-hydroxy group is substituted by a beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl group. It is a steroidal saponin isolated from the foxglove plant, Digitalis purpurea. It is used extensively as a mild non-ionic detergent for extracting proteins from membranes for structure and function studies. It has a role as a detergent and a plant metabolite. It is a spirostanyl glycoside and a pentasaccharide derivative. It is functionally related to a digitogenin.",CHEMBL509531,,
+[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],Nc1ccc(F)cc1F,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEPCPXLLFXPZGW-UHFFFAOYSA-N,9709.0,"This molecule is a dark reddish-purple liquid. (NTP, 1992)",CHEMBL1423658,,
+[C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CCCCC(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BNODIVYXTGTUPS-UHFFFAOYSA-N,80365.0,"CID is 80365,compound_name is N,N-Dimethylpentanamide,cid_paras is 80365,Molecular_Weight is 129.2,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 129.115364102,Monoisotopic_Mass is 129.115364102,Topological_Polar_Surface_Area is 20.3,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 88.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1542216,,
+[C][N][Branch1][C][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C],CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CAWXEEYDBZRFPE-UHFFFAOYSA-N,39965.0,This molecule is a white crystalline solid. Corrosive eye irritant. Used as an herbicide.,CHEMBL2252598,,372142.0
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C],CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCXZNSGUUQJJTR-UHFFFAOYSA-N,6786.0,"This molecule is a yellow-brown oily viscous liquid with a slight aromatic odor. Insoluble in water. (NTP, 1992)",CHEMBL3181956,,
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch2][C@H1][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C][N][Ring1][#C][C],COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,AKNNEGZIBPJZJG-MSOLQXFVSA-N,275196.0,"This molecule is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It is functionally related to a This molecule hemiacetal.",CHEMBL364713,,
+[C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C],CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,YJQPYGGHQPGBLI-KGSXXDOSSA-M,15940185.0,This molecule is an organic anion that is the conjugate base of novobiocin. It is a conjugate base of a novobiocin.,,COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,
+[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PTGXAUBQBSGPKF-UHFFFAOYSA-N,4567.0,This molecule is an alkylbenzene.,CHEMBL114655,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,VIKNJXKGJWUCNN-XGXHKTLJSA-N,6230.0,"This molecule is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.",CHEMBL1162,,
+[O][=C][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O],O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIWBSHSKHKDKBQ-DUZGATOHSA-M,,,,O=C1OC(C(O)CO)C([O-])=C1O,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,VOXZDWNPVJITMN-ZBRFXRBCSA-N,5757.0,"This molecule is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite, a mouse metabolite and a geroprotector. It is a 17beta-hydroxy steroid and an estradiol.",CHEMBL135,,
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=N][N][=C][N][Ring1][Branch1][Ring1][P],Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CDCHDCWJMGXXRH-UHFFFAOYSA-N,3261.0,"This molecule is an orally available benzodiazepine used to treat insomnia. As with most benzodiazepines, estazolam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from estazolam has not been reported and must be very rare, if it occurs at all.",CHEMBL285674,,
+[C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVWDHTXUZHCGIO-UHFFFAOYSA-N,135398745.0,"This molecule is an atypical antipsychotic that is used currently in the treatment of schizophrenia and bipolar illness. This molecule is not infrequently associated with serum aminotransferase elevations during therapy and there have been rare instances of clinically apparent acute liver injury linked to its use., This molecule is a thienobenzodiazepine classified as an atypical or second-generation antipsychotic agent. The second-generation antipsychotics were introduced in the 90s and quickly gained traction due to their impressive efficacy, reduced risk for extrapyramidal side effects and reduced susceptibility to drug-drug interactions. This molecule very closely resembles [clozapine] and only differs by two additional methyl groups and the absence of a chloride moiety. It was discovered by scientists at Eli Lilly and approved to be marketed in the US in 1996., This molecule is an Atypical Antipsychotic., This molecule is a benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has a role as a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist, an antiemetic, a second generation antipsychotic and a serotonin uptake inhibitor. It is a benzodiazepine, a N-methylpiperazine and a N-arylpiperazine., This molecule is a synthetic derivative of thienobenzodiazepine with antipsychotic, antinausea, and antiemetic activities. As a selective monoaminergic antagonist, olanzapine binds with high affinity binding to the following receptors: serotoninergic, dopaminergic, muscarinic M1-5, histamine H1, and alpha-1-adrenergic receptors; it binds weakly to gamma-aminobutyric acid type A, benzodiazepine, and beta-adrenergic receptors. The antinausea and antiemetic effects of this agent appear to be due to the blockade of 5-HT2 and 5-HT3 receptors for serotonin. Although its exact mechanism of action in schizophrenia is unknown, it has been proposed that olanzapine's antipsychotic activity is mediated through antagonism to dopamine D2 receptors with rapid ligand-receptor dissociation kinetics that help to minimize extrapyramidal symptoms (EPS). This molecule may also stimulate appetite.",CHEMBL715,,
+[C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=N][Ring1][=Branch2],CCc1cc(C(N)=S)ccn1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AEOCXXJPGCBFJA-UHFFFAOYSA-N,2761171.0,"This molecule appears as yellow crystals or canary yellow powder with a faint to moderate sulfide odor. (NTP, 1992)",CHEMBL1441,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,BFPYWIDHMRZLRN-SLHNCBLASA-N,5991.0,This molecule is a fine white to creamy white powder. A synthetic steroid. Used in combination with progestogen as an oral contraceptive.,CHEMBL691,,
+[C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.0,,,1.0,,,,,,,,,TXUZVZSFRXZGTL-QPLCGJKRSA-N,449459.0,"This molecule is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It is functionally related to a tamoxifen.",CHEMBL489,,
+[C][N][/C][=Branch1][#Branch1][=N][\N+1][=Branch1][C][=O][O-1][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1],CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PGOOBECODWQEAB-UHFFFAOYSA-N,135779804.0,"This molecule is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a 2-nitroguanidine derivative, a member of 1,3-thiazoles and an organochlorine compound. It is functionally related to a 2-nitroguanidine and a 2-chlorothiazole.",CHEMBL259727,,161665.0
+[C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,0.0,0.0,0.0,0.0,1.0,1.0,,1.0,0.0,1.0,1.0,1.0,PBBGSZCBWVPOOL-HDICACEKSA-N,192197.0,A synthetic estrogen that has been used as a hormonal antineoplastic agent.,CHEMBL9225,,
+[C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring1][C][C][N][C][=N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][O][C][Branch1][C][C][=O],CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GGXKWVWZWMLJEH-UHFFFAOYSA-N,3324.0,"This molecule is a nucleoside analogue and antiviral agent used in therapy of herpes zoster and simplex virus infections. This molecule is associated with a low rate of mild-to-moderate serum ALT elevations during therapy, but has not been associated with instances of clinically apparent liver injury.",CHEMBL880,,
+[N][C][Branch1][C][N][=N][C][=N][C][Branch2][Ring1][C][C][S][C][C][/C][Branch1][C][N][=N][\S][Branch1][C][N][=Branch1][C][=O][=O][=C][S][Ring1][S],NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XUFQPHANEAPEMJ-UHFFFAOYSA-N,5702160.0,This molecule is a histamine type 2 receptor antagonist (H2 blocker) which is commonly used for treatment of acid-peptic disease and heartburn. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL902,,
+[C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][C],CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,,,,,,,,,,1.0,,,HQMNCQVAMBCHCO-DJRRULDNSA-N,5282375.0,"This molecule is a retinoid, an enoate ester and an ethyl ester. It has a role as a keratolytic drug.",CHEMBL464,,
+[C][=C][C][C@@H1][C@H1][Branch2][Ring1][C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2],C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,1.0,1.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BFYIZQONLCFLEV-DAELLWKTSA-N,60198.0,"This molecule is a steroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer, usually after resection and after failure of tamoxifen. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury.",CHEMBL1200374,,
+[C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O],COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,1.0,0.0,1.0,VJJPUSNTGOMMGY-NBJJDLTASA-N,5284558.0,This molecule is a furonaphthodioxole.,CHEMBL320876,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][N][=C][N][Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][O][=O],Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KYAKGJDISSNVPZ-UHFFFAOYSA-N,41109.0,This molecule is an oxopurine.,CHEMBL1318939,,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1cncn1C(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NPUKDXXFDDZOKR-UHFFFAOYSA-N,36339.0,This molecule is a member of imidazoles.,CHEMBL23731,,9337.0
+[C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,0.0,0.0,,,,0.0,0.0,0.0,1.0,0.0,,0.0,VMZUTJCNQWMAGF-UHFFFAOYSA-N,3307.0,"This molecule is an organic molecular entity., This molecule is a thienodiazepine which is chemically related to benzodiazepine (BDZ) drug class; it differs from BDZs in having a benzene ring replaced with a thiophene ring. It is an agonist at GABA-A receptors and possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. Initially introduced in 1983 in Japan as treatment for neurological conditions such as anxiety and sleep disorders, etizolam is marketed in Japan, Italy and India. It is not approved for use by FDA in the US; however it remains unscheduled in several states and is legal for research purposes., This molecule belongs to a new class of diazepines, thienotriazolodiazepines. This new class is easily oxidized, rapidly metabolized, and has a lower risk of accumulation, even after prolonged treatment. Etizolam has an anxiolytic action about 6 times greater than that of diazepam. Etizolam produces, especially at higher dosages, a reduction in time taken to fall asleep, an increase in total sleep time and a reduction in the number of awakenings. During tests there were not substantial changes in deep sleep. There is a reduction of REM sleep. In EEG tests of healthy volunteers Etizolam showed some characteristics of tricyclic antidepressants. Etizolam (marketed under the brand name Etilaam, Etizola, Sedekopan, Pasaden or Depas) is a thienodiazepine drug which is a benzodiazepine analog. The etizolam molecule differs from a benzodiazepine in that the benzene ring has been replaced by a thiophene ring. It possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties.",CHEMBL1289779,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][=C][N][Ring1][Branch1][C][C][O][N][Branch1][C][C][C][Ring1][=C][=O],Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWPRCRWQMGIBOT-UHFFFAOYSA-N,1892.0,This molecule is an oxopurine.,CHEMBL699,,10816.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1NC(=N)Nc1ccccc1C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OPNUROKCUBTKLF-UHFFFAOYSA-N,7333.0,This molecule is a member of toluenes.,CHEMBL282433,,7820.0
+[C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HOVAGTYPODGVJG-ZFYZTMLRSA-N,64947.0,This molecule is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside.,CHEMBL131853,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O],CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,0.0,0.0,0.0,,,,0.0,0.0,0.0,,1.0,,ICKWICRCANNIBI-UHFFFAOYSA-N,7311.0,"This molecule is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has a role as a bacterial metabolite, an antioxidant and a marine metabolite. It is an alkylbenzene and a member of phenols.",CHEMBL29873,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][=C][Ring1][O],CNC(=O)Oc1cccc(N=CN(C)C)c1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RMFNNCGOSPBBAD-UHFFFAOYSA-N,31099.0,"This molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It is functionally related to a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.",CHEMBL3303111,,
+[O][=C][O][C][C][O][Ring1][Branch1],O=C1OCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMTRUDSVKNLOMY-UHFFFAOYSA-N,7303.0,This molecule is a carbonate ester.,CHEMBL3181803,,
+[C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],C=C(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVHBHZANLOWSRM-UHFFFAOYSA-N,811.0,"This molecule is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has a role as a fungal metabolite and a human metabolite. It is a dicarboxylic acid, an olefinic compound and a dicarboxylic fatty acid. It is functionally related to a succinic acid. It is a conjugate acid of an itaconate(2-).",CHEMBL359159,,90982.0
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][C][C],CC(C)C(=O)OC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LSACYLWPPQLVSM-UHFFFAOYSA-N,7346.0,This molecule appears as a colorless liquid. Burns skin and eyes. Vapors are heavier than air.,CHEMBL1871691,,
+[O][=C][N][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],O=C1NCCN1c1ncc([N+](=O)[O-])s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,RDXLYGJSWZYTFJ-UHFFFAOYSA-N,6093.0,"This molecule is a C-nitro compound and a member of 1,3-thiazoles.",CHEMBL152632,,
+[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],Nc1nc2cc(Cl)ccc2o1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGCODSQDUUUKIV-UHFFFAOYSA-N,6103.0,This molecule is a benzoxazole.,CHEMBL472566,,170692.0
+[C][N][Branch2][Ring2][Ring2][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][C][Branch1][C][C][C],CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,VXUVVFFRFRITPE-UHFFFAOYSA-N,6604189.0,"cid is 6604189,compound_name is Trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium,cid_paras is 6604189,Molecular_Weight is 556.8,XLogP3 is 6.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 17,Exact_Mass is 556.39885615,Monoisotopic_Mass is 556.39885615,Topological_Polar_Surface_Area is 59.1,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 2,Complexity is 686,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1314110,,
+[C][O][C][=C][C][Branch1][#Branch2][N][C][Branch1][C][C][C][C][C][N][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P],COc1cc(NC(C)CCCN)c2ncccc2c1,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,INDBQLZJXZLFIT-UHFFFAOYSA-N,4908.0,This molecule is an aminoquinoline that has been used for the prevention and therapy of malaria for more than 50 years. This molecule is not associated with serum enzyme elevations during therapy and has yet to be linked to instances of clinically apparent acute liver injury.,CHEMBL506,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N],Cc1ccc(Cl)cc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WRZOMWDJOLIVQP-UHFFFAOYSA-N,7260.0,This molecule is a member of monochlorobenzenes.,CHEMBL553181,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl],Cc1ccc(N)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RQKFYFNZSHWXAW-UHFFFAOYSA-N,7255.0,"This molecule is a brown solid with a mild odor. (NTP, 1992)",CHEMBL1374337,,
+[C][C][Branch1][C][O][C][Cl],CC(O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YYTSGNJTASLUOY-UHFFFAOYSA-N,31370.0,"This molecule is a clear colorless to light amber liquid with a mild non residual odor. (NTP, 1992)",CHEMBL1361129,,
+[N][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2],Nc1ccc(N)c(Cl)c1,0.0,,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,MGLZGLAFFOMWPB-UHFFFAOYSA-N,11998.0,"This molecule is a diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group. It has a role as a dye. It is a diamine and a member of monochlorobenzenes. It is functionally related to a 1,4-phenylenediamine. It is a conjugate base of a 2-chloro-1,4-phenylenediaminium.",CHEMBL1619318,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N],Nc1ccc(Cl)cc1N,1.0,0.0,1.0,,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,BXIXXXYDDJVHDL-UHFFFAOYSA-N,7263.0,"This molecule appears as brown crystalline solid or powder. (NTP, 1992)",CHEMBL552741,,198894.0
+[N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2],Nc1ccc(Cl)c(N)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZWUBBMDHSZDNTA-UHFFFAOYSA-N,21209.0,"This molecule appears as gray powder or dark purple solid. (NTP, 1992)",CHEMBL564253,,
+[C][C][C][C][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=O],CCCCN(CCC(=O)OCC)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZRKEAFHFMSHCD-UHFFFAOYSA-N,104150.0,"This molecule is a tertiary carboxamide, a member of acetamides and an ethyl ester.",CHEMBL2230259,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=[N+]([O-])c1ccccc1Cl,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BFCFYVKQTRLZHA-UHFFFAOYSA-N,6945.0,"This molecule appears as yellow crystals with an aromatic odor. Sinks in water. (USCG, 1999)",CHEMBL53330,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N],COC(=O)C=C(C)N,,,,,,,,0.0,,0.0,,,XKORCTIIRYKLLG-UHFFFAOYSA-N,,,CHEMBL3560468,,
+[C][O][C][=C][N][=C][Branch1][Ring1][O][C][N][N][=C][Branch2][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][=C][Ring2][Ring1][Branch2],COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SYJGKVOENHZYMQ-UHFFFAOYSA-N,11784975.0,This molecule is a member of triazolopyrimidines.,CHEMBL1895913,,
+[C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-],0.0,0.0,,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,CZJAMWADLBRIAX-UHFFFAOYSA-L,,,,CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-],
+[O][=C][Branch1][C][O-1][O-1].[Sr+2],O=C([O-])[O-].[Sr+2],0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,LEDMRZGFZIAGGB-UHFFFAOYSA-L,,,CHEMBL3188467,,
+[O][=C][Branch1][C][O][C@@H1][C][S][C][N][Ring1][Branch1],O=C(O)[C@@H]1CSCN1,,,,,,,,0.0,,0.0,,,DZLNHFMRPBPULJ-VKHMYHEASA-N,93176.0,This molecule is an optically active version of thioproline having L-configuration. It has a role as a metabolite and a geroprotector. It is a thiazolidinemonocarboxylic acid and a thioproline.,CHEMBL1235440,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N],CC(C)CCCC(C)N,,,,,,,,,,0.0,,,QNIVIMYXGGFTAK-UHFFFAOYSA-N,10982.0,This molecule is an alkylamine.,CHEMBL2105833,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFMMMVDNIPUKGG-YFKPBYRVSA-N,70914.0,This molecule is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. It is functionally related to a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-).,CHEMBL1234751,,
+[C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C=CC(=O)OC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISXSCDLOGDJUNJ-UHFFFAOYSA-N,,,CHEMBL3560064,,
+[O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],OCc1ccccn1,,,,,,,,1.0,,0.0,,,SHNUBALDGXWUJI-UHFFFAOYSA-N,11474.0,This molecule is a member of pyridines.,CHEMBL2103981,,
+[C][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,0.0,0.0,1.0,,1.0,,0.0,0.0,1.0,0.0,,0.0,QJQORSLQNXDVGE-UHFFFAOYSA-N,5163.0,This molecule is a pyrroloindole.,CHEMBL297784,,20983.0
+[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2],CC1(C)CC(O)CC(C)(C)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDVUCLWJZJHFAV-UHFFFAOYSA-N,,,CHEMBL117625,,
+[C][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BSKHPKMHTQYZBB-UHFFFAOYSA-N,7975.0,"This molecule is a colorless liquid with a strong, unpleasant odor. Floats on water. Poisonous vapor is produced. (USCG, 1999), This molecule is a methylpyridine carrying a methyl substituent at position 2., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Mentha arvensis, Rumex obtusifolius, and other organisms with data available.",CHEMBL15732,,5645.0
+[C][C][=C][C][=C][N][=C][Ring1][=Branch1],Cc1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITQTTZVARXURQS-UHFFFAOYSA-N,7970.0,"This molecule is a colorless liquid with a sweetish odor. (NTP, 1992), This molecule is a methylpyridine that is pyridine substituted by a methyl group at position 3., This molecule is a natural product found in Coffea arabica, Mentha arvensis, and other organisms with data available.",CHEMBL15722,,
+[O][C][C][C][C][C][C][Ring1][=Branch1],OC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPXRVTGHNJAIIH-UHFFFAOYSA-N,7966.0,"This molecule appears as a colorless liquid with a camphor-like odor. Soluble in most organic liquids. Flash point 154 °F. May be toxic by inhalation or skin exposure. Vapors are narcotic in high concentrations. Irritates skin, eyes and mucus membranes. Used in making soap, lacquers, and plastics., This molecule is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Punica granatum, Mangifera indica, and Gossypium hirsutum with data available., Monohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers.",CHEMBL32010,,
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1],Cc1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FKNQCJSGGFJEIZ-UHFFFAOYSA-N,7963.0,"This molecule is a colorless moderately volatile liquid. (NTP, 1992), This molecule is a methylpyridine in which the methyl substituent is at position 4., This molecule is a natural product found in Nicotiana tabacum and Camellia sinensis with data available.",CHEMBL15544,,
+[C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAFNJMIOTHYJRJ-UHFFFAOYSA-N,7914.0,This molecule appears as a clear colorless liquid with an ethereal odor. Flash point -18 °F. Less dense than water. Vapors heavier than air.,CHEMBL3185565,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(O)COc1ccc2ccccc2c1,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RZCJYMOBWVJQGV-UHFFFAOYSA-N,8422.0,This molecule is a naphthyloxyacetic acid.,CHEMBL1732186,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O],CCCCOC(=O)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MRABAEUHTLLEML-UHFFFAOYSA-N,8738.0,"This molecule appears as a clear colorless liquid with a mild odor. Flash point 168 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, and to make other chemicals.",CHEMBL3183988,,
+[C][N][C][=Branch1][C][=S][N][C],CNC(=S)NC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLCDUOXHFNUCKK-UHFFFAOYSA-N,,,CHEMBL3189044,,
+[C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1],CCCCCCCCCC[N+](C)(C)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZRKZFNZPJKEWPC-UHFFFAOYSA-N,62452.0,"This molecule is a tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has a role as an environmental contaminant and a xenobiotic.",CHEMBL1232157,,
+[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Cl],O=C1CCC(=O)N1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JRNVZBWKYDBUCA-UHFFFAOYSA-N,31398.0,This molecule is a five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. It is a pyrrolidinone and a dicarboximide. It is functionally related to a succinimide.,CHEMBL2107513,,
+[C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCCCNS(=O)(=O)c1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RQUXYBHREKXNKT-UHFFFAOYSA-N,,,CHEMBL3187779,,
+[C][C][N][Branch1][Ring2][C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCN(CCN)c1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FTMVEUXYYDLYFH-UHFFFAOYSA-N,,,CHEMBL3183251,,
+[C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UMVMVEZHMZTUHD-UHFFFAOYSA-N,517637.0,This molecule is a benzoate ester.,CHEMBL3184408,,
+[O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CNc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NPKSPKHJBVJUKB-UHFFFAOYSA-M,6950337.0,"cid is 6950337,compound_name is 2-Anilinoacetate,cid_paras is 6950337,Molecular_Weight is 150.15,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 150.055503498,Monoisotopic_Mass is 150.055503498,Topological_Polar_Surface_Area is 52.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 125,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CNc1ccccc1,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O],Cc1ccc2c(c1)C(=O)OC2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOXBWJMCXHTKNU-UHFFFAOYSA-N,,,CHEMBL1882541,,
+[C][C][Branch1][C][C][Branch1][C][N][C][#N],CC(C)(N)C#N,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JQULXIOYDDCNGR-UHFFFAOYSA-N,88022.0,"CID is 88022,compound_name is 2-Amino-2-methylpropanenitrile,cid_paras is 88022,Molecular_Weight is 84.12,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 84.068748264,Monoisotopic_Mass is 84.068748264,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 85.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3188413,,
+[C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],CNC(C)Cc1ccccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OEHAYUOVELTAPG-UHFFFAOYSA-N,4117.0,"This molecule is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent.",CHEMBL2010507,,
+[N][C][C][N][C][C][O][C][C][Ring1][=Branch1],NCCN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWIVICVCHVMHMU-UHFFFAOYSA-N,408285.0,This molecule is a member of morpholines.,CHEMBL214205,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSBSDQUZDZXGFN-UHFFFAOYSA-N,8293.0,This molecule is a member of the organothiophosphate compounds that is used as an insecticide and anthelmintic. It is mainly used in veterinary as a treatment for fleas.,CHEMBL2104588,,
+[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=O],CC1CC(C)C(=O)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MIDXCONKKJTLDX-UHFFFAOYSA-N,61634.0,"CID is 61634,compound_name is 3,5-Dimethyl-1,2-cyclopentanedione,cid_paras is 61634,Molecular_Weight is 126.15,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 126.068079557,Monoisotopic_Mass is 126.068079557,Topological_Polar_Surface_Area is 34.1,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 142.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 91-92°C,Solubility is insolubleinwater,Density is 0.5g/mlat20°",CHEMBL3183686,,
+[C][C][=Branch1][C][=O][S][C][C][=C][C][=C][O][Ring1][Branch1],CC(=O)SCc1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LQOUTUIIYXYBQW-UHFFFAOYSA-N,61660.0,This molecule is a heteroarene.,CHEMBL3188298,,
+[C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWUWYYSKZYIQAE-WMCAAGNKSA-N,10958189.0,"This molecule is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.",CHEMBL3188690,,
+[C][=C][O][C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O],c1coc(Cn2cccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTBFUBUCCJKJOZ-UHFFFAOYSA-N,15037.0,This molecule is a member of pyrroles.,CHEMBL3187231,,
+[Br][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Br],Brc1c(Br)c(Br)c(Br)c(Br)c1Br,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CAYGQBVSOZLICD-UHFFFAOYSA-N,6905.0,"Monoclinic needles or white powder. Insoluble in water. (NTP, 1992)",CHEMBL375600,,
+[C][C][C][C][C][C][C][C][C][C][C][=C][C][#N],CCCCCCCCCCC=CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WKSPQBFDRTUGEF-UHFFFAOYSA-N,6538105.0,"cid is 6538105,compound_name is 2-Tridecenenitrile, (2E)-,cid_paras is 6538105,Molecular_Weight is 193.33,XLogP3 is 5.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 9,Exact_Mass is 193.183049738,Monoisotopic_Mass is 193.183049738,Topological_Polar_Surface_Area is 23.8,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 173,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182652,,
+[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AHTPATJNIAFOLR-UHFFFAOYSA-N,73674.0,"This molecule is a methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a N-sulfonylurea, a member of thiophenes, a member of 1,3,5-triazines and a methyl ester. It is functionally related to a thifensulfuron.",CHEMBL1904815,,
+[C][C][C][C][C][C][C],CCCCCCC,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMNFDUFMRHMDMM-UHFFFAOYSA-N,8900.0,"This molecule is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane., This molecule is a natural product found in Vitis rotundifolia, Patrinia villosa, and other organisms with data available., This molecule is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. (Wikipedia). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL134658,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][O][C][Ring1][Ring1][C][Branch1][C][Cl][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,0.0,0.0,0.0,,,0.0,0.0,,0.0,,1.0,0.0,ZXFXBSWRVIQKOD-UHFFFAOYSA-N,13930.0,"This molecule is a manufactured chemical and doesn't occur naturally. Pure heptachlor is a white powder that smells like camphor (mothballs). The less pure grade is tan. Trade names include Heptagran®, Basaklor®, Drinox®, Soleptax®, Termide®, and Velsicol 104®. This molecule was used extensively in the past for killing insects in homes, buildings, and on food crops, especially corn. These uses stopped in 1988. Currently it can only be used for fire ant control in power transformers. This molecule epoxide is also a white powder. Bacteria and animals break down heptachlor to form heptachlor epoxide. The epoxide is more likely to be found in the environment than heptachlor.",CHEMBL1903207,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C],COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFSWTRQUCLNFOM-UHFFFAOYSA-N,50896.0,"This molecule is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is a methyl ester, an aromatic ether, an organochlorine compound, an organofluorine compound and a member of pyridines. It is functionally related to a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.",CHEMBL1891461,,
+[C][C][=N][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][C][/N][=N][/C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DWYWPBYWDAZKNX-FMQUCBEESA-L,,,,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][O],COc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1O,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,GWWYFEYLWLUZFT-QURGRASLSA-L,4433698.0,"cid is 4433698,compound_name is 5-Acetamido-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonate,cid_paras is 4433698,Molecular_Weight is 493.5,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 4,Exact_Mass is 493.02497141,Monoisotopic_Mass is 493.02497141,Topological_Polar_Surface_Area is 214,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is -2,Complexity is 918,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1O,
+[C][C][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@][Branch1][C][C][C@H1][Ring2][Ring1][P][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C],CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LPLVUJXQOOQHMX-QWBHMCJMSA-N,14982.0,"This molecule is a triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).",CHEMBL441687,,
+[Cl][C][C][O][C][C][O][C][C][Cl],ClCCOCCOCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AGYUOJIYYGGHKV-UHFFFAOYSA-N,,,CHEMBL3188977,,
+[C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COC(Cc1ccccc1)OC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNJSKZBEWNVKGU-UHFFFAOYSA-N,,,CHEMBL3185401,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=O],Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DGQLVPJVXFOQEV-JNVSTXMASA-N,10255083.0,"This molecule appears as dark purplish-brown mass or bright red or dark red powder. Darkens at 248 °F. Deep red color in water. Yellow to violet in acidic aqueous solutions. (NTP, 1992)",CHEMBL263094,,
+[N][C][=C][Branch2][Branch1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][/N][=N][/C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][N][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring2][=N][Ring1][=Branch1],Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,HFHIDKQMGIGARX-ATXIYDNESA-L,3834960.0,"This molecule is a naphthalenemonosulfonate. It is a conjugate base of a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid).",,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,
+[C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O],Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,COXVTLYNGOIATD-HVMBLDELSA-J,4282864.0,"This molecule is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid.",,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O-1][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2],O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,1.0,0.0,1.0,0.0,,0.0,0.0,,0.0,,,,VDNLFJGJEQUWRB-UHFFFAOYSA-L,3856851.0,This molecule is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid anion. It is functionally related to a fluorescin. It is a conjugate base of a rose bengal free acid.,,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,
+[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],O=c1[nH]c2cc(Cl)ccc2o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TZFWDZFKRBELIQ-UHFFFAOYSA-N,2733.0,"This molecule is a centrally acting muscle relaxant commonly used for low back pain. This molecule has been linked to rare instances of acute liver injury, a few of which have been fatal.",CHEMBL1371,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JIVPVXMEBJLZRO-UHFFFAOYSA-N,2732.0,"This molecule is a sulfonamide, a member of isoindoles and a member of monochlorobenzenes.",CHEMBL1055,,
+[C][N][Branch1][C][C][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,WSPOMRSOLSGNFJ-VGOFMYFVSA-N,667466.0,"This molecule is a member of thioxanthenes, a tertiary amino compound and an organochlorine compound. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a conjugate base of a chlorprothixene(1+).",CHEMBL90125,,51909.0
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C],CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,,,,0.0,,1.0,0.0,BDSYKGHYMJNPAB-LICBFIPMSA-N,6918178.0,This molecule is a corticosteroid hormone.,CHEMBL1200908,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=C][C][=Branch1][C][=O][C][Ring1][#C][=N][Ring2][Ring1][Ring2],O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,OKPNYGAWTYOBFZ-UHFFFAOYSA-M,,,,O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,
+[C][C][C][Branch1][C][C][Branch2][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][O][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O],CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BMOVQUBVGICXQN-UHFFFAOYSA-N,2787.0,This molecule is an organic molecular entity.,CHEMBL1897738,,
+[C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1],C(=C\c1ccccc1)\c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PJANXHGTPQOBST-QXMHVHEDSA-N,5356785.0,"This molecule is an oily yellow liquid. Freezing point 5 °C. Insoluble in water. Soluble in ethanol. Unstable relative to the trans isomer, which is a solid with a melting point of 122-124 °C.",CHEMBL393702,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2],Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,1.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BCQTVJKBTWGHCX-UHFFFAOYSA-N,4820.0,"This molecule is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound.",CHEMBL163238,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YYGNTYWPHWGJRM-AAJYLUCBSA-N,638072.0,"This molecule is a clear, slightly yellow liquid with a faint odor. Density 0.858 g / cm3.",CHEMBL458402,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,,0.0,0.0,QADHLRWLCPCEKT-LOVVWNRFSA-N,10634.0,"This molecule is a 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite, a mouse metabolite and a radiation protective agent. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane.",CHEMBL440283,,
+[C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC[N+](C)(C)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VWLHWLSRQJQWRG-UHFFFAOYSA-O,3202.0,"This molecule is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.",CHEMBL1104,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],COC(=O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OSWPMRLSEDHDFF-UHFFFAOYSA-N,4133.0,"This molecule appears as colorless yellowish or reddish liquid with odor of wintergreen. (USCG, 1999)",CHEMBL108545,,
+[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1ccc2ccc3cccc4ccc1c2c34,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,KBSPJIWZDWBDGM-UHFFFAOYSA-N,16932.0,"Plates (in ethanol) or brown-green powder. (NTP, 1992)",CHEMBL1325152,,241681.0
+[N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][N][=O],Nc1cc(-c2ccncc2)c[nH]c1=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,RNLQIBCLLYYYFJ-UHFFFAOYSA-N,3698.0,"This molecule is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.",CHEMBL12856,,
+[C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],Cc1ccc2cccnc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KDYVCOSVYOSHOL-UHFFFAOYSA-N,11927.0,"This molecule appears as clear yellow liquid or oil. (NTP, 1992)",CHEMBL1322524,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][P],CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBBLVLTVTVSKRW-UHFFFAOYSA-N,2187.0,"This molecule is a nonsteroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury., This molecule is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile., This molecule is a non-steroidal aromatase inhibitor (AI), similar to [letrozole], used to decrease circulating estrogen levels in the treatment of postmenopausal women with estrogen-responsive breast cancer. This molecule is also related to [exemestane], a steroidal AI, but its non-steroidal nature provides stark advantages including a lack of steroid-associated adverse effects such as weight gain and acne. Aromatase inhibitors, including anastrozole, have become endocrine drugs of choice in the treatment of postmenopausal breast cancer due to a more favourable efficacy and adverse effect profile as compared to earlier estrogen receptor modulators such as [tamoxifen].  This molecule was first approved for use in the United States in 1995., This molecule is an Aromatase Inhibitor. The mechanism of action of anastrozole is as an Aromatase Inhibitor., This molecule is a nonsteroidal inhibitor of estrogen synthesis that resembles paclitaxel in chemical structure.  As a third-generation aromatase inhibitor, anastrozole selectively binds to and reversibly inhibits aromatase, a cytochrome P-450 enzyme complex found in many tissues including those of the premenopausal ovary, liver, and breast; aromatase catalyzes the aromatization of androstenedione and testosterone into estrone and estradiol, the final step in estrogen biosynthesis.  In estrogen-dependent breast cancers, ananstrozole may inhibit tumor growth. (NCI04), This molecule is a drug indicated in the treatment of breast cancer in post-menopausal women. It is used both in adjuvant therapy (i.e. following surgery) and in metastatic breast cancer. It decreases the amount of estrogens that the body makes. This molecule belongs in the class of drugs known as aromatase inhibitors. It inhibits the enzyme aromatase, which is responsible for converting androgens (produced by women in the adrenal glands) to estrogens.",CHEMBL1399,,
+[C][C][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1],CC(C)Cc1nccs1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMPVUVUNJQERIT-UHFFFAOYSA-N,62725.0,"This molecule is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has a role as a flavouring agent, a pheromone and a Maillard reaction product.",CHEMBL1870000,,
+[N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C],Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IEJXVRYNEISIKR-UHFFFAOYSA-N,2216.0,"This molecule is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+).",CHEMBL647,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEECCEWTUVWFCV-UHFFFAOYSA-N,4342.0,This molecule is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.,CHEMBL1097,,53093.0
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,DWNAQMUDCDVSLT-UHFFFAOYSA-N,6778.0,"This molecule is the diphenyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester.",CHEMBL1704716,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VQHUQHAPWMNBLP-UHFFFAOYSA-N,60910.0,This molecule is a trialkyl phosphate.,CHEMBL284768,,
+[C][C][Branch1][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][C][Ring1][O],CC1(N)CCC(C(C)(C)N)CC1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KOGSPLLRMRSADR-UHFFFAOYSA-N,6650.0,"Blackish liquid. (NTP, 1992)",CHEMBL1533517,,295184.0
+[C][N][N][=C][Branch1][C][N][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=N][C][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][=Branch1],Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,0.0,0.0,1.0,1.0,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,HOGVTUZUJGHKPL-HTVVRFAVSA-N,65399.0,"This molecule is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.",CHEMBL331237,,
+[C][C][C][Branch1][Ring1][C][C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][S][Ring1][=Branch2][=C][Ring1][P][C][=Branch1][C][=O][O],CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,BZMKNPGKXJAIDV-VAWYXSNFSA-N,6436135.0,"This molecule is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.",CHEMBL283754,,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,AUNGANRZJHBGPY-SCRDCRAPSA-N,493570.0,"This molecule is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a food colouring, an Escherichia coli metabolite, a mouse metabolite, a cofactor, a plant metabolite, a human urinary metabolite, an anti-inflammatory agent, a fundamental metabolite and an antioxidant. It is a vitamin B2 and a flavin. It is a conjugate acid of a riboflavin(1-).",CHEMBL1534,,
+[O][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,GGUSQTSTQSHJAH-UHFFFAOYSA-N,60703.0,"This molecule is a racemate comprising equimolar amounts of (R)- and (S)-eliprodil. It is a non-competitive N-methyl-D-aspartate (NMDA) receptor antagonist and an anti-ischaemic agent that exhibits neuroprotective properties. It has a role as a geroprotector, a NMDA receptor antagonist, a neuroprotective agent and a calcium channel blocker. It contains a (R)-eliprodil and a (S)-eliprodil.",CHEMBL28564,,
+[C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],Cc1c[nH]c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFRKQXVRDFCRJG-UHFFFAOYSA-N,6736.0,This molecule is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.,CHEMBL1329793,,
+[C][=C][C][=C][C][=Branch1][#Branch2][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][#Branch2],c1cc2c3c(cccc3c1)CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWRYPZZKDGJXCA-UHFFFAOYSA-N,6734.0,"This molecule appears as white needles. Melting point 93.6 °C. Soluble in hot alcohol. Denser than water and insoluble in water. Hence sinks in water. May irritate skin and mucous membranes. Emits acrid smoke and irritating fumes when heated to decomposition. Derived from coal tar and used to make dyes, pharmaceuticals, insecticides, fungicides, and plastics.",CHEMBL1797271,,
+[C][C][/C][=Branch1][#Branch1][=N][\O][C][/C][=C][/Cl][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][=O],CC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2CCOCC2)CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IOYNQIMAUDJVEI-BMVIKAAMSA-N,135585373.0,This molecule is a member of oxanes.,CHEMBL109653,,64741.0
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=Branch1][Ring1][=C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,FSAVDKDHPDSCTO-UHFFFAOYSA-N,10107.0,"This molecule is an insecticide that is a colorless liquid with a mild odor. It was commonly used until 1991 when all products containing chlorfenvinphos as an active ingredient were canceled in the United States. Commercial preparations commonly sold in stores were usually 90% chlorfenvinphos. Most of the chlorfenvinphos used was in liquid form. This molecule was widely used to control household pests such as flies, fleas, and mice. The chemical is manufactured and does not occur naturally in the environment. It was sold under common trade names including Birlane®, Dermaton®, Sapercon®, Steladone®, and Supona®. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services.",CHEMBL2354650,,
+[N][C][=Branch1][C][=O][C][F],NC(=O)CF,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVTWJXMFYOXOKK-UHFFFAOYSA-N,12542.0,This molecule is a colorless crystalline powder. Used as a rodenticide. Highly toxic.,CHEMBL160811,,
+[C][C][Branch1][C][C][Branch1][C][C][Cl],CC(C)(C)Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBRKLOOSMBRFMH-UHFFFAOYSA-N,,,CHEMBL346997,,
+[C][C][Branch1][C][C][O][Ti][Branch1][=N][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O][Branch1][=N][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O][O][C][Branch1][C][C][C],CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XAVMMNWPOYCFPU-UHFFFAOYSA-N,156594847.0,"cid is 156594847,compound_name is Titanium,bis[2-[bis(2-hydroxyethyl)amino-kN]ethanolato-kO]bis(2-propanolato)-,cid_paras is 156594847,Molecular_Weight is 462.4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 10,Exact_Mass is 462.2420570,Monoisotopic_Mass is 462.2420570,Topological_Polar_Surface_Area is 180,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 220,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 5,Compound_Is_Canonicalized is Yes",,CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C,
+[C][C][C][C][C][C][C][C][C][C][C][C][S][C],CCCCCCCCCCCCSC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJWHJDGMOQJLGF-UHFFFAOYSA-N,,,CHEMBL3184767,,
+[O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O],O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,,,,,,,,0.0,,0.0,,,XWLUWCNOOVRFPX-UHFFFAOYSA-N,56339.0,"This molecule is a prodrug of phenytoin available in parenteral forms only. While not specifically associated with cases of drug induced liver injury, fosphenytoin is converted to phenytoin which is a well known cause of acute idiosyncratic drug induced liver disease.",CHEMBL1201336,,
+[O][=C][C][C][C][N][Ring1][Branch1][C][C][O],O=C1CCCN1CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WDQFELCEOPFLCZ-UHFFFAOYSA-N,76980.0,"CID is 76980,compound_name is 1-(2-Hydroxyethyl)pyrrolidin-2-one,cid_paras is 76980,Molecular_Weight is 129.16,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 129.078978594,Monoisotopic_Mass is 129.078978594,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 114.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3185308,,
+[C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][=N][I],CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,YQNFBOJPTAXAKV-UHFFFAOYSA-M,,,,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][S][I],CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GGGDNPWHMNJRFN-UHFFFAOYSA-M,,,,CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][C],CCCCC(CC)COC(=O)OOC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,BRQMAAFGEXNUOL-UHFFFAOYSA-N,,,CHEMBL3185717,,
+[C][C][C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2],CCCCNC1CC(C)(C)NC(C)(C)C1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDAKZQLBIFPGSV-UHFFFAOYSA-N,,,CHEMBL3188832,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][PH1][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HZIUHEQKVCPTAJ-UHFFFAOYSA-N,,,CHEMBL3186250,,
+[O][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NYCBYBDDECLFPE-UHFFFAOYSA-N,,,CHEMBL193228,,115663.0
+[Cl][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2],Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,,,,JLGKQTAYUIMGRK-UHFFFAOYSA-N,65863.0,"This molecule is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.",CHEMBL1201196,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1],CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZEKZLJVOYLTDKK-UHFFFAOYSA-N,3948.0,"This molecule is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL561,,
+[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring2][S][C@@H1][C][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DMJNNHOOLUXYBV-PQTSNVLCSA-N,441130.0,"This molecule is a carbapenem antibiotic with broad spectrum of activity that is administered intravenously and used for severe bacterial infections due to sensitive agents. This molecule is a common cause of mild transient aminotransferase elevations and can rarely result in clinically apparent, cholestatic liver injury.",CHEMBL127,,
+[O][=C][Branch1][=Branch2][N][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][=C][Ring2][Ring1][Branch2][I],O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AMDBBAQNWSUWGN-UHFFFAOYSA-N,3741.0,This molecule is an amidobenzoic acid.,CHEMBL1200614,,
+[C][C][=Branch1][C][=O][N][Branch2][Branch1][O][C][C][Branch1][C][O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I],CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBQNWMBBSKPBAY-UHFFFAOYSA-N,3724.0,"This molecule is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.",CHEMBL1200507,,
+[O][=C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,MNIPYSSQXLZQLJ-UHFFFAOYSA-N,71771.0,"This molecule is a monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid, a carboxylic ester, a secondary amino compound, an amino acid and a dichlorobenzene. It is functionally related to a diclofenac.",CHEMBL93645,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=S(=O)(O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IULJSGIJJZZUMF-UHFFFAOYSA-N,11867.0,This molecule is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It is functionally related to a phenol.,CHEMBL2110744,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][O][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWGKJDSIEKMTRX-AAZCQSIUSA-N,9920342.0,This molecule is a fatty acid ester.,CHEMBL1894187,,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2],CCC1CCC(CCC(=O)O)C1,0.0,0.0,,0.0,1.0,,,,0.0,0.0,0.0,0.0,WVRFSLWCFASCIS-UHFFFAOYSA-N,,,CHEMBL3181903,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2],CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DTGLZDAWLRGWQN-UHFFFAOYSA-N,6918456.0,This molecule is an inhibitor of platelet aggregation that is used to decrease the risk of myocardial infarction and stroke in patients with acute coronary syndromes. This molecule has been linked to mild and transient serum enzyme elevations during therapy and to rare instances of hypersensitivity reactions accompanied by mild liver injury.,CHEMBL1201772,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1S(=O)(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JBCUKQQIWSWEOK-UHFFFAOYSA-N,,,CHEMBL2009408,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HDACQVRGBOVJII-JBDAPHQKSA-N,5362129.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1168,,
+[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.0,,0.0,1.0,,,,0.0,0.0,1.0,1.0,1.0,GZUITABIAKMVPG-UHFFFAOYSA-N,5035.0,"This molecule is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+).",CHEMBL81,,
+[C][C][O][C][=C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O],CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,1.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,0.0,FAEKWTJYAYMJKF-QHCPKHFHSA-N,65981.0,This molecule is a benzoic acid derivative that stimulates insulin secretion from the pancreas and is used in the therapy of type 2 diabetes. This molecule has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL1272,,
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Branch2][O][C],COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,0.0,SZLZWPPUNLXJEA-LAFLMMDJSA-N,32681.0,This molecule is an angiotensin-converting enzyme inhibitor used as an antihypertensive drug. It is an alkaloid obtained from Rauwolfia serpentina and other species of Rauwolfia.,CHEMBL3182071,,
+[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][N][=Ring1][=C],NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,1.0,IWUCXVSUMQZMFG-AFCXAGJDSA-N,37542.0,"This molecule is a white powder. Exists in two polymorphic forms. (NTP, 1992)",CHEMBL1643,,
+[C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,FPIPGXGPPPQFEQ-OVSJKPMPSA-N,445354.0,"This molecule appears as yellow crystals or orange solid. Practically water insoluble. (NTP, 1992)",CHEMBL986,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C@H1][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,1.0,XXUPXHKCPIKWLR-JHUOEJJVSA-N,5282175.0,"This molecule is the isopropyl ester of unoprostone. It has a role as an antiglaucoma drug, an antihypertensive agent and a prodrug. It is a prostaglandins Falpha, a ketone and an isopropyl ester. It is functionally related to an unoprostone.",CHEMBL1200661,,
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][O][C],CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,UNRHXEPDKXPRTM-UHFFFAOYSA-N,5357.0,This molecule is a member of salicylamides.,CHEMBL277945,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C],CCCCCCCCCCCCCCCCCCN(C)C,,,,,,,,0.0,,0.0,,,NAPSCFZYZVSQHF-UHFFFAOYSA-N,15365.0,"This molecule appears as a clear yellow liquid with a fishlike odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.",CHEMBL2110847,,
+[C][C][C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O],CCCCOCCOCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VXQBJTKSVGFQOL-UHFFFAOYSA-N,31288.0,"This molecule is a colorless liquid with a mild odor. Floats and mixes slowly with water. (USCG, 1999)",CHEMBL1892052,,
+[O][=C][C][C][C][C][O][Ring1][=Branch1],O=C1CCCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OZJPLYNZGCXSJM-UHFFFAOYSA-N,10953.0,"This molecule is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane., This molecule is a natural product found in Aspalathus linearis and Clerodendrum mandarinorum with data available.",CHEMBL452383,,181651.0
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][#N],CCCCOC(=O)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,DJACTCNGCHPGOI-UHFFFAOYSA-N,,,CHEMBL3186378,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PNVNVHUZROJLTJ-UHFFFAOYSA-N,5656.0,This molecule is a serotonin and norepinephrine reuptake inhibitor widely used as an antidepressant. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL637,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1],CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,BGSZAXLLHYERSY-XQIGCQGXSA-N,39765.0,"This molecule is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a quaternary ammonium ion and an acetate ester. It derives from a hydride of a 5alpha-androstane.",CHEMBL1201219,,
+[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],N[C@@H](Cc1ccc(O)cc1)C(=O)O,,,,,,,,0.0,,0.0,,,OUYCCCASQSFEME-QMMMGPOBSA-N,6057.0,"This molecule is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It is functionally related to a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a This molecule zwitterion.",CHEMBL925,,
+[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O],CCCC(CCC)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIJJYAXOARWZEE-UHFFFAOYSA-N,3121.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL109,,
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1ccccc1)c1ccccc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OTKCEEWUXHVZQI-UHFFFAOYSA-N,,,CHEMBL3182695,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][O],CC(C)(C)NCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUXYVKZUDNLISR-UHFFFAOYSA-N,,,CHEMBL3188116,,
+[C][=C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O],C=CC(N)CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PJDFLNIOAUIZSL-UHFFFAOYSA-N,5665.0,"This molecule is a GABA derivative that is used in combination with other agents as therapy of refractory complex partial seizures and as monotherapy for infantile spasms. This molecule is associated with a paradoxical decrease in serum enzyme levels during therapy, explained by its direct inhibition of aminotransferase activity. This molecule has not been convincingly linked to cases of clinically apparent liver injury, but was linked to a fatal case of Reye syndrome in a child with severe developmental delay.",CHEMBL89598,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCN(CC)CCOC(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFDFERRIHVXMIY-UHFFFAOYSA-N,4914.0,"This molecule is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It is functionally related to a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).",CHEMBL569,,
+[C][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][=O],CC(=O)C1CCOC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OMQHDIHZSDEIFH-UHFFFAOYSA-N,10601.0,This molecule is a gamma-lactone.,CHEMBL3187921,,
+[N][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2],Nc1cc(N)cc(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UENRXLSRMCSUSN-UHFFFAOYSA-N,,,CHEMBL337700,,
+[N][#C][C][Branch1][C][Br][Branch1][C][Br][C][Branch1][C][N][=O],N#CC(Br)(Br)C(N)=O,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,UUIVKBHZENILKB-UHFFFAOYSA-N,25059.0,This molecule is a colorless to yellow liquid with a moldy pungent odor.,CHEMBL1878278,,
+[N][#C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],N#Cc1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YOYAIZYFCNQIRF-UHFFFAOYSA-N,3031.0,"This molecule is a white solid dissolved or suspended in a water-emulsifiable liquid carrier. The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Can easily penetrate the soil and contaminate groundwater and nearby streams. Can cause illness by inhalation, skin absorption and/or ingestion. Used as a herbicide.",CHEMBL3039332,,
+[C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2occc2c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IANQTJSKSUMEQM-UHFFFAOYSA-N,9223.0,"This molecule is a colorless, sweet-smelling, oily liquid made by processing coal into coal oil. It may also be formed during other uses of coal or oil. This molecule is not used for any commercial purposes, but the part of the coal oil that contains 2,3-benzofuran is made into a plastic called coumarone-indene resin. This resin resists corrosion and is used to make paints and varnishes. The resin also provides water resistance and is used in coatings on paper products and fabrics. It is used as an adhesive in food containers and some asphalt floor tiles. The resin has been approved for use in food packages and as a coating on citrus fruits. We do not know how often the resin is used or whether any 2,3-benzofuran in the coating or packaging gets into the food., This molecule is a clear oily yellow liquid with an aromatic odor. (NTP, 1992), This molecule is a benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of This molecules. It is a benzofuran and a member of This molecules., This molecule is a natural product found in Curcuma aromatica, Curcuma wenyujin, and Vitex agnus-castus with data available.",CHEMBL363614,,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],Nc1nc(N)nc(-c2ccccc2)n1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GZVHEAJQGPRDLQ-UHFFFAOYSA-N,,,CHEMBL337319,,83113.0
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPYMKLBDIGXBTP-UHFFFAOYSA-N,243.0,"This molecule appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses.",CHEMBL541,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(c1ccccc1)C(O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISAOCJYIOMOJEB-UHFFFAOYSA-N,8400.0,"This molecule is an off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color. (NTP, 1992)",CHEMBL190677,,
+[O][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1],O=C1C=CC(=O)C=C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,AZQWKYJCGOJGHM-UHFFFAOYSA-N,4650.0,"This molecule appears as a yellowish-colored crystalline solid with a pungent, irritating odor. Poisonous by ingestion or inhalation of vapors. May severely damage skin, eyes and mucous membranes. Used to make dyes and as a photographic chemical.",CHEMBL8320,,1320.0
+[C][=C][C][=C][S][C][Branch1][S][S][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2],c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,AFZSMODLJJCVPP-UHFFFAOYSA-N,8447.0,"This molecule is a cream to light yellow powder. (NTP, 1992)",CHEMBL508112,,
+[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]nnc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,QRUDEWIWKLJBPS-UHFFFAOYSA-N,7220.0,"This molecule appears as white to light tan crystals or white powder. No odor. (NTP, 1992), This molecule is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.",CHEMBL84963,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],ClC(Cl)(Cl)c1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XEMRAKSQROQPBR-UHFFFAOYSA-N,7367.0,"This molecule appears as a clear colorless to yellowish colored liquid with a penetrating odor. Denser than water and vapors are heavier than air. May be toxic by inhalation or ingestion. Burns skin, eyes, and mucous membranes. Insoluble in water. Used to make dyes and other chemicals.",CHEMBL1347516,,
+[N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NNC(=O)c1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,WARCRYXKINZHGQ-UHFFFAOYSA-N,11955.0,This molecule is a carbohydrazide. It is functionally related to a benzoic acid.,CHEMBL125369,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,HYWYRSMBCFDLJT-UHFFFAOYSA-N,4495.0,"This molecule is a nonsteroidal antiinflammatory drug (NSAID) with relative specificity for COX-2 that is not available in the United States, but is used widely in other countries in the treatment of acute pain. This molecule has been linked to a low rate of transient serum enzyme elevations during therapy, but also to many instances of clinically apparent acute liver injury that can be severe and can result in acute liver failure, need for emergency liver transplantation and death.",CHEMBL56367,,
+[F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][C][Ring2][Ring1][=Branch2][Branch1][C][F][F],FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,,,,,,,,0.0,,0.0,,,UWEYRJFJVCLAGH-UHFFFAOYSA-N,9386.0,"This molecule is a fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has a role as a blood substitute and a solvent. It derives from a hydride of a decalin.",CHEMBL1371129,,
+[C][C][C][C][/C][=C][/C][=C][\C][=O],CCCC/C=C/C=C\C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZHHYXNZJDGDGPJ-MDAAKZFYSA-N,6428555.0,This molecule is a polyunsaturated fatty aldehyde.,CHEMBL3185994,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CC(C)=CCCC(C)CC(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJWSUKYXUMVMGX-UHFFFAOYSA-N,10402.0,"This molecule is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It is functionally related to a citronellal.",CHEMBL2288023,,
+[C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C],CCc1nccnc1CC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GZXXANJCCWGCSV-UHFFFAOYSA-N,27458.0,This molecule is a member of pyrazines.,CHEMBL327303,,
+[C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],COc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,NWVVVBRKAWDGAB-UHFFFAOYSA-N,9015.0,"This molecule appears as pink crystals or white waxy solid. (NTP, 1992), This molecule is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite., This molecule is a phenol used in various applications. It is used as an inhibitor for acrylic monomers and acrylonitirles, as a stabilizer for chlorinated hydrocarbons and ethyl cellulose, as an ultraviolet inhibitor, as a chemical intermediate in the manufacture of antioxidants, pharmaceuticals, plasticizers, and dyestuffs. It is found as an active ingredient in topical drugs used for skin depigmentation indicated for the treatment of solar lentigines., This molecule is a Skin Lightening Agent. The mechanism of action of mequinol is as a Melanin Synthesis Inhibitor. The physiologic effect of mequinol is by means of Depigmenting Activity., This molecule is a synthetic derivate of hydroquinone and depigmenting agent. Although the exact mechanism of the depigmenting effects of mequinol remains unclear, it may exert its effect by oxidation of tyrosinase to cytotoxic products in melanocytes. This molecule may also act by competitively inhibiting the formation of melanin precursors., This molecule is a natural product found in Origanum majorana, Ascia monuste, and other organisms with data available.",CHEMBL544,,
+[C][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],c1ccc(Nc2cccc3ccccc23)cc1,0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,XQVWYOYUZDUNRW-UHFFFAOYSA-N,7013.0,"This molecule appears as white to slightly yellowish prisms or reddish brown crystalline powder. (NTP, 1992)",CHEMBL170408,,101050.0
+[N][#C][C][=C][C][=N][C][=C][Ring1][=Branch1],N#Cc1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GPHQHTOMRSGBNZ-UHFFFAOYSA-N,7506.0,"CID is 7506,compound_name is 4-Cyanopyridine,cid_paras is 7506,Molecular_Weight is 104.11,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 104.037448136,Monoisotopic_Mass is 104.037448136,Topological_Polar_Surface_Area is 36.7,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 105.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is OtherSolid",CHEMBL504918,,
+[C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](N)[C@@H](O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLNKOYKMWOXYQA-VXNVDRBHSA-N,26934.0,"This molecule is an amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2R-stereoisomer). It is a member of amphetamines and a phenethylamine alkaloid.",CHEMBL2092846,,
+[N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],NCCCN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UIKUBYKUYUSRSM-UHFFFAOYSA-N,61055.0,"This molecule appears as a colorless liquid with a faint, fishlike odor. Burns, but requires some effort to ignite. Corrosive to tissue. Produces toxic oxides of nitrogen during combustion.",CHEMBL158697,,95626.0
+[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@][Ring1][#Branch1][Branch1][C][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][N],CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN,0.0,,0.0,,,,,,,,,,JVVXZOOGOGPDRZ-SLFFLAALSA-N,62034.0,This molecule is a diterpenoid.,CHEMBL70488,,38858.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1],O=[N+]([O-])c1cc[n+]([O-])cc1,0.0,0.0,,,,0.0,0.0,,0.0,0.0,0.0,0.0,RXKNNAKAVAHBNK-UHFFFAOYSA-N,14300.0,"This molecule is a solid. (EPA, 1998)",CHEMBL3187617,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2],CC1(C)CC(=O)CC(C)(C)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JWUXJYZVKZKLTJ-UHFFFAOYSA-N,13220.0,This molecule is a member of piperidones.,CHEMBL117614,,
+[O][=C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O],O=C(O)C(O)C(O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEWJPZIEWOKRBE-UHFFFAOYSA-N,875.0,"This molecule is a tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-carboxy-2,3-dihydroxypropanoate.",CHEMBL333714,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,,,,,,,,,,0.0,,,PRAKJMSDJKAYCZ-UHFFFAOYSA-N,8089.0,This molecule is a natural product found in Murraya paniculata with data available.,CHEMBL1552157,,
+[S][C][=C][C][=C][C][=C][Ring1][=Branch1],Sc1ccccc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,RMVRSNDYEFQCLF-UHFFFAOYSA-N,7969.0,"This molecule appears as a clear liquid with a repulsive odor. Boiling point 168.3 °C. Insoluble in water and denser than water. Very toxic by ingestion, skin absorption, and by inhalation. Used as a chemical intermediate and in mosquito control.",CHEMBL119405,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][NH1][C][=C][Branch1][#Branch1][NH1][C][=Ring1][=Branch1][Ring1][O][C][Branch1][C][Cl][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][Ring2][Ring1][Ring1],O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UGCDBQWJXSAYIL-UHFFFAOYSA-N,,,CHEMBL2001164,,
+[C][O][C][=C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1],COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,1.0,0.0,1.0,,,0.0,0.0,,1.0,0.0,1.0,0.0,JHBWYQRKOUBPCA-UHFFFAOYSA-N,,,CHEMBL128988,,76552.0
+[C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JVKMHUAWFDGPTF-UHFFFAOYSA-N,,,CHEMBL2106133,,
+[C][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring2][Ring1][Branch1],CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,,,,,,,,0.0,,0.0,,,SDYYIRPAZHJOLM-UHFFFAOYSA-N,,,CHEMBL1886755,,
+[O][=C][Branch1][=N][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(N/N=C/c1ccccc1O)c1ccncc1,0.0,0.0,1.0,,,,,0.0,1.0,,,,VBIZUNYMJSPHBH-OQLLNIDSSA-N,135400471.0,This molecule is an aromatic carboxylic acid and a pyridinemonocarboxylic acid.,CHEMBL201761,,
+[C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RIGBPMDIGYBTBJ-UHFFFAOYSA-N,12628.0,This molecule is a sulfonamide.,CHEMBL312394,,
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O].[C][C][O][C][=C][C][=C][N][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring1][N][=C][Ring1][S],CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.0,1.0,1.0,1.0,0.0,,,,0.0,1.0,1.0,1.0,IYLLULUTZPKQBW-UHFFFAOYSA-N,15789.0,This molecule is an organic molecular entity.,CHEMBL582355,,191882.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C],NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXXXPZYBZLDQKP-UHFFFAOYSA-N,,,CHEMBL2107036,,359307.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LZCBNYVJTNCPDR-UHFFFAOYSA-N,234310.0,"This molecule is a sulfonamide derivative with antihyperglycemic activity. Like sulfonylureas, glysobuzole is able to lower blood glucose levels by increasing the release of insulin from pancreatic beta cells.",CHEMBL1481457,,
+[O][=C][Branch1][S][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1],O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,0.0,,1.0,,,0.0,,1.0,,0.0,1.0,,ZLOXYEZYWCTXHU-UHFFFAOYSA-N,19646.0,"This molecule is a C-nitro compound and a member of 1,3-thiazoles.",CHEMBL1082354,,
+[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O],CC(C)(O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BWLBGMIXKSTLSX-UHFFFAOYSA-N,11671.0,This molecule is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It is functionally related to an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate.,CHEMBL1345148,,
+[C][C][C@@H1][C][C@H1][Branch2][Ring2][#Branch1][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Branch1][C][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TUPKOWFPVAXQFP-OFNKIYASSA-N,,,CHEMBL2032413,,352531.0
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UHBUSMAHWHZQKS-UHFFFAOYSA-N,10407399.0,"cid is 10407399,compound_name is 3-Pyridinecarboxamide, 2-(4-fluorophenoxy)-N-((4-(1-hydroxy-1-methylethyl)phenyl)methyl)-,cid_paras is 10407399,Molecular_Weight is 380.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 380.15362070,Monoisotopic_Mass is 380.15362070,Topological_Polar_Surface_Area is 71.4,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 500,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184398,,
+[C][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,XFJIYNUISLDNLP-UHFFFAOYSA-N,,,CHEMBL3184449,,
+[C][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][N][C][C][Branch1][C][O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2],CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YVIXXPCJZAUQHJ-UHFFFAOYSA-N,18551400.0,"cid is 18551400,compound_name is N-[2-(4-Carboxymethoxyphenyl)-1-methylethyl]-2-hydroxy-2-(2-trifluoromethyl-thiazol-4-yl)ethanamine,cid_paras is 18551400,Molecular_Weight is 404.4,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 404.10176275,Monoisotopic_Mass is 404.10176275,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 476.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186106,,
+[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][O][S][C][=C][C][=C][C][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,0.0,0.0,0.0,1.0,,,,1.0,0.0,0.0,0.0,0.0,VPTONMHDLLMOOV-UHFFFAOYSA-N,,,CHEMBL195309,,
+[C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][Branch1][C][C][C],Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,0.0,,0.0,,,0.0,,1.0,,1.0,,,SRAQFALNAGNAQE-UHFFFAOYSA-N,,,CHEMBL3302785,,
+[O][=C][NH1][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][C][C][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][O][Ring2][Ring1][O],O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,,0.0,FCBQJNCAKZSIAH-UHFFFAOYSA-N,,,CHEMBL219631,,138061.0
+[N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2],Nc1cc(Cl)c(O)c(Cl)c1,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,1.0,1.0,KGEXISHTCZHGFT-UHFFFAOYSA-N,,,CHEMBL1454590,,
+[O][=C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],O=C1CCC(C2CCCCC2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,JLYNSPSTPQAEAX-UHFFFAOYSA-N,,,CHEMBL1866959,,
+[O][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],OC1CCC(C2CCCCC2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFKMHDZOVNDWLO-UHFFFAOYSA-N,75518.0,This molecule is a natural product found in Artemisia monosperma with data available.,CHEMBL1890154,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0.0,0.0,1.0,0.0,,0.0,,1.0,0.0,,,,DNTSIBUQMRRYIU-UHFFFAOYSA-N,644213.0,This molecule is a member of benzamides.,CHEMBL375270,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][Hg][Cl][C][=C][Ring1][Branch2],O=C(O)c1ccc([Hg]Cl)cc1,0.0,,0.0,,,1.0,1.0,1.0,,1.0,,,YFZOUMNUDGGHIW-UHFFFAOYSA-M,1730.0,This molecule is a mercuribenzoic acid and a chlorine molecular entity. It is functionally related to a benzoic acid.,,O=C(O)c1ccc([Hg]Cl)cc1,
+[C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][N+1][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][P][O-1],Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TURHTASYUMWZCC-UHFFFAOYSA-N,71905.0,This molecule is a quinoxaline derivative.,CHEMBL1649716,,
+[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JWUCHKBSVLQQCO-UHFFFAOYSA-N,91727.0,"This molecule is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.",CHEMBL2136951,,
+[C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C],CCCCOP(=O)(O)OCCCC,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,JYFHYPJRHGVZDY-UHFFFAOYSA-N,7881.0,This molecule is a pale-amber odorless liquid. Moderately soluble in water.,CHEMBL3187678,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],NC(=O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZESWUEBPRPGMTP-UHFFFAOYSA-N,12091.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1483601,,
+[C][C][C][O][Si][Branch1][Branch1][O][C][C][C][Branch1][Branch1][O][C][C][C][O][C][C][C],CCCO[Si](OCCC)(OCCC)OCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZQZCOBSUOFHDEE-UHFFFAOYSA-N,,,CHEMBL3181871,,
+[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,GMVPRGQOIOIIMI-DWKJAMRDSA-N,5280723.0,"This molecule is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(1-).",CHEMBL495,,
+[C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,,,,,,,,,0.0,,,AOCCBINRVIKJHY-UHFFFAOYSA-N,2577.0,This molecule is an organohalogen compound and a member of pyrimidines.,CHEMBL460499,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCCCCCCCCCCC[n+]1ccc2ccccc2c1,0.0,,,,,0.0,,,,,1.0,,ZFCMISKWVFUWHP-UHFFFAOYSA-N,,,CHEMBL1398631,,
+[C][C][C][C][=Branch1][C][=O][Cl],CCCC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DVECBJCOGJRVPX-UHFFFAOYSA-N,8855.0,"This molecule appears as a clear colorless liquid with a sharp odor. Slightly denser than water. Flash point near 20 °F. Severely irritates skin, eyes, and mucous membranes. Used to make other chemicals.",CHEMBL1300263,,
+[C][C][C][C][C][C][C][C][Cl],CCCCCCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CNDHHGUSRIZDSL-UHFFFAOYSA-N,,,CHEMBL158445,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Oc1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISPYQTSUDJAMAB-UHFFFAOYSA-N,7245.0,"This molecule appears as a colorless to amber liquid with an unpleasant, penetrating odor. Density 1.265 g / cm3. Sinks in water and slowly dissolves. Freezing point 7 °C (46 °F). Boiling point 175 °C (347 °F).",CHEMBL108877,,
+[C][C][Branch1][C][Cl][C][=Branch1][C][=O][O],CC(Cl)C(=O)O,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,GAWAYYRQGQZKCR-UHFFFAOYSA-N,11734.0,"This molecule appears as a colorless to white colored crystalline solid. Denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.",CHEMBL1743205,,
+[O][=C][Branch1][C][O][C][C][Cl],O=C(O)CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEYMMOKECZBKAC-UHFFFAOYSA-N,7899.0,"This molecule appears as a white crystalline solid with a sharp odor. Denser than water. (USCG, 1999)",CHEMBL1990700,,
+[O][=Cd],O=[Cd],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXKCTMHTOKXKQT-UHFFFAOYSA-N,14782.0,"This molecule appears as brown crystals or brown amorphous powder. Used as an electroplating chemical and in the manufacture of cadmium electrodes. Is a component of silver alloys, phosphors, semiconductors, glass and ceramic glazes. Formerly used by veterinarians to kill worms and parasites. (EPA, 1998)",,O=[Cd],
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][=C][Ring1][S],COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PTKSEFOSCHHMPD-UHFFFAOYSA-N,4195.0,"This molecule is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as a prodrug, an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is a secondary alcohol, an amino acid amide and an aromatic ether. It is functionally related to a glycinamide and a deglymidodrine. It is a conjugate base of a midodrine(1+).",CHEMBL1201212,,
+[C][S][C][=C][N][=C][C][=N][Ring1][=Branch1],CSc1cnccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBPBOWBQRUXMFV-UHFFFAOYSA-N,519907.0,This molecule is an aryl sulfide.,CHEMBL94743,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZIARAQCPRDGAC-UHFFFAOYSA-N,6532.0,This molecule is a monoterpenoid.,CHEMBL3185164,,
+[C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C],CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVAGMBHLXLZJKZ-UHFFFAOYSA-N,8380.0,"This molecule is a colorless liquid with a mild, characteristic odor. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",CHEMBL3183781,,
+[C][C][Branch1][C][C][O][C][=O],CC(C)OC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,RMOUBSOVHSONPZ-UHFFFAOYSA-N,12257.0,"This molecule is a carboxylic ester., This molecule is a natural product found in Coffea arabica with data available.",CHEMBL3184082,,
+[N][#C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],N#Cc1cccc(C#N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LAQPNDIUHRHNCV-UHFFFAOYSA-N,12276.0,"This molecule appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.",CHEMBL3182143,,
+[C][C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O][C][C],CCOC(=O)/C=C/C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IEPRKVQEAMIZSS-AATRIKPKSA-N,638144.0,This molecule is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It is functionally related to a fumaric acid.,CHEMBL3187857,,
+[C][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O],CCC(C)COC(C)=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XHIUFYZDQBSEMF-UHFFFAOYSA-N,12209.0,"This molecule is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-methylbutan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Myrtus communis, Tagetes minuta, and Vitis vinifera with data available.",CHEMBL3188103,,
+[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],c1ccc(Cc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZZYITDELCSZES-UHFFFAOYSA-N,7580.0,This molecule is a diarylmethane that is methane substituted by two phenyl groups.,CHEMBL1796022,,329207.0
+[C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],C[C@H]1CNCCc2ccc(Cl)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTTZERNUQAFMOF-QMMMGPOBSA-N,11658860.0,"This molecule is a selective serotonin agonist that was used as a weight loss agent. This molecule was in clinical use for eight years when it was withdrawn because of concerns regarding an excess in cancer risk after long term use. In prelicensure studies and while in clinical use, lorcaserin was not found to be associated with serum enzyme elevations during therapy or to instances of clinically apparent liver injury.",CHEMBL360328,,
+[C][C][=N][N][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#C],Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZFFBEXEKNGXKS-UHFFFAOYSA-N,54671008.0,"This molecule is an integrase inhibitor, the first of the class of antiviral agents active against the human immunodeficiency virus (HIV) that targets the viral integrase. This molecule is used in combination with other antiretroviral agents in the treatment of HIV infection. This molecule has not been linked convincingly to serum aminotransferase elevations during therapy or to episodes of acute, clinically apparent liver injury.",CHEMBL254316,,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KZTYYGOKRVBIMI-UHFFFAOYSA-N,31386.0,This molecule is a sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has a role as a plant metabolite.,CHEMBL263327,,
+[C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(C)OC(=O)c1ccc(O)cc1,0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,ZUOTXZHOGPQFIU-UHFFFAOYSA-N,18611882.0,"cid is 18611882,compound_name is (2S)-butan-2-yl 4-hydroxybenzoate,cid_paras is 18611882,Molecular_Weight is 194.23,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 194.094294304,Monoisotopic_Mass is 194.094294304,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 183,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182182,,
+[C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C],Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KDQTUCKOAOGTLT-UHFFFAOYSA-N,87146.0,"CID is 87146,compound_name is 1,1'-(4-Methyl-1,3-phenylene)bis(3,3-dimethylurea),cid_paras is 87146,Molecular_Weight is 264.32,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 264.15862589,Monoisotopic_Mass is 264.15862589,Topological_Polar_Surface_Area is 64.7,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 331.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is WaterorSolventWetSolid;DryPowder"",""Markup"":[{""Start"":0,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/Water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL3186043,,
+[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][S][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],[O-][n+]1ccccc1SSc1cccc[n+]1[O-],0.0,1.0,,,,0.0,1.0,,1.0,,1.0,1.0,ZHDBTKPXEJDTTQ-UHFFFAOYSA-N,3109.0,This molecule is a pyridinium ion.,CHEMBL549473,,
+[C][=C][O][C][C][C][C][C][Branch1][Branch1][C][O][C][=C][C][C][Ring1][#Branch2],C=COCC1CCC(COC=C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DQNSRQYYCSXZDF-UHFFFAOYSA-N,,,CHEMBL3183650,,
+[N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],N#Cc1c(F)cccc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BNBRIFIJRKJGEI-UHFFFAOYSA-N,,,CHEMBL3185302,,
+[C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2].[Gd+3],CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],,,,,,,,0.0,,0.0,,,DPNNNPAKRZOSMO-UHFFFAOYSA-K,60714.0,"This molecule provides contrast enhancement of the brain, spine and surrounding tissues resulting in improved visualization (compared with unenhanced MRI) of lesions with abnormal vascularity or those thought to cause a disruption of the normal blood brain barrier. This molecule can also be used for whole body contrast enhanced MRI including the head, neck, liver, breast, musculoskeletal system and soft tissue pathologies. n MRI, visualization of normal and pathological brain tissue depends in part on variations in the radiofrequency signal intensity that occur with changes in proton density, alteration of the T1, and variation in T2. When placed in a magnetic field, gadoteridol shortens the T1 relaxation time in tissues where it accumulates. Abnormal vascularity or disruption of the blood-brain barrier allows accumulation of gadoteridol in lesions such as neoplasms, abscesses, and subacute infarcts.",,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],
+[S][=C][=S],S=C=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGJOPFRUJISHPQ-UHFFFAOYSA-N,6348.0,"Pure This molecule is a colorless liquid with a pleasant odor that is like the smell of chloroform. The impure This molecule that is usually used in most industrial processes is a yellowish liquid with an unpleasant odor, like that of rotting radishes. Carbon disulfide evaporates at room temperature, and the vapor is more than twice as heavy as air. It easily explodes in air and also catches fire very easily. In nature, small amounts of This molecule are found in gases released to the earth’s surface as, for example, in volcanic eruptions or over marshes. Commercial This molecule is made by combining carbon and sulfur at very high temperatures",CHEMBL1365180,,
+[N][C][=C][Branch2][Ring1][#Branch2][N][C][/C][=C][\C][O][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=N][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][=O],Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XMDYZASWLGWIPL-DJWKRKHSSA-N,5282450.0,"This molecule is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+).",CHEMBL1742413,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2],CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RWXRJSRJIITQAK-ZSBIGDGJSA-N,6918106.0,This molecule is a tropane alkaloid.,CHEMBL2105109,,
+[C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2],C1CCc2nnnn2CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CWRVKFFCRWGWCS-UHFFFAOYSA-N,5917.0,"This molecule appears as white crystalline powder or granular solid with a slightly pungent odor. Bitter taste. Aqueous solutions neutral to litmus. (NTP, 1992)",CHEMBL116943,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][O][/C][=C][\C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C],CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,0.0,0.0,,,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,AUZUGWXLBGZUPP-GXDHUFHOSA-N,5282203.0,This molecule has been investigated for the treatment of Chronic Back Pain.,CHEMBL69308,,
+[C][C][C][C][C][O][C][=C][C][=C][Branch1][N][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][O][C][C],CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,CRPGRUONUFDYBG-UHFFFAOYSA-N,133264.0,This molecule is a thiazolidinone.,CHEMBL1983865,,
+[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1],CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GDMZQNKKYVYOBJ-UHFFFAOYSA-N,,,CHEMBL2110827,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][C][C][Ring2][Ring2][Branch1],CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,0.0,,0.0,,,0.0,,,,,0.0,,HGOAIWZFTWACBD-RRHRGVEJSA-O,,,CHEMBL2110618,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O][C][=C][Ring2][Ring1][Ring2],CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWWORXYTJRPSMC-QKPAOTATSA-N,,,CHEMBL2106304,,
+[C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P],CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,RAVIZVQZGXBOQO-UHFFFAOYSA-N,1345.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.",CHEMBL481537,,191690.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=N][/N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][Ring1][O][=S][C][=C][Ring2][Ring1][Ring2],Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,SRANDCPSMJNFCK-WOJGMQOQSA-N,9568078.0,This molecule is a member of toluenes.,CHEMBL2104925,,
+[C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,0.0,0.0,,0.0,0.0,0.0,,1.0,,0.0,,,SAPNXPWPAUFAJU-UHFFFAOYSA-N,3947.0,"This molecule is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone. It has a role as an antidepressant.",CHEMBL87708,,
+[C][N][Branch1][C][C][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,OJFSXZCBGQGRNV-UHFFFAOYSA-N,2564.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL864,,
+[N][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O],NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,UOZODPSAJZTQNH-LSWIJEOBSA-N,165580.0,"This molecule is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It is an aminoglycoside antibiotic and an amino cyclitol glycoside. It is functionally related to a streptamine.",CHEMBL370143,,
+[Cl][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=N][Ring1][#Branch2],Clc1ccc(C(Cl)(Cl)Cl)cn1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLJIVLGVKMTBOD-UHFFFAOYSA-N,,,CHEMBL3188409,,
+[C][C][C][=C][C@@H1][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1],CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,,,,,,,,,,0.0,,,GBABOYUKABKIAF-IELIFDKJSA-N,5311497.0,"This molecule is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly.",CHEMBL553025,,
+[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],c1ccc(P(c2ccccc2)c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,RIOQSEWOXXDEQQ-UHFFFAOYSA-N,11776.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL1448331,,273405.0
+[C][=C][C][=C][Branch2][Ring1][#Branch1][O][P][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HVLLSGMXQDNUAL-UHFFFAOYSA-N,7540.0,"This molecule is a clear, pale yellow liquid with a clean, pleasant odor. (NTP, 1992)",CHEMBL1875503,,
+[C][C][Branch1][Ring1][C][Cl][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][Branch1][C][C][C][Cl][O][C][Branch1][C][C][C][Cl],CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVMPUXDNESXNOH-UHFFFAOYSA-N,26176.0,"This molecule is a clear colorless viscous liquid. (NTP, 1992)",CHEMBL3188873,,
+[Cl][C][C][O][P][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl],ClCCOP(OCCCl)OCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LUVCTYHBTXSAMX-UHFFFAOYSA-N,8783.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL168105,,
+[C][C][O][C][=Branch1][C][=O][O][C][C],CCOC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OIFBSDVPJOWBCH-UHFFFAOYSA-N,7766.0,This molecule appears as a colorless liquid with a mild pleasant odor. It is slightly less dense than water and insoluble in water. Hence floats on water. Flash point 77 °F. Vapors are heavier than air. When heated to high temperatures it may emit acrid smoke. Used as a solvent.,CHEMBL1533495,,
+[C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,PZIMIYVOZBTARW-UHFFFAOYSA-N,6828.0,"This molecule appears as white flakes or white crystalline solid. Peppery odor. (NTP, 1992)",CHEMBL1566472,,
+[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCCOCCOC(=O)C=C,0.0,1.0,0.0,,1.0,0.0,1.0,1.0,1.0,,0.0,0.0,LEJBBGNFPAFPKQ-UHFFFAOYSA-N,19996.0,"This molecule is a clear colorless liquid with a mild musty odor. (NTP, 1992)",CHEMBL1496957,,
+[C][C][O][C][C][O][C][C][O][C][C],CCOCCOCCOCC,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,RRQYJINTUHWNHW-UHFFFAOYSA-N,8179.0,"This molecule is a clear colorless viscous liquid. (NTP, 1992)",CHEMBL1235106,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C],CCOP(=S)(OCC)SCCSCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DOFZAZXDOSGAJZ-UHFFFAOYSA-N,3118.0,"This molecule is a manufactured substance used as a pesticide to control a variety of harmful pests that attack many field and vegetable crops. It does not occur naturally. Pure disulfoton is a colorless oil with an unidentifiable characteristic odor and taste. The technical product is dark yellowish, with an aromatic odor. Common trade names are Di-syston, Disystox, Frumin AL, and Soilvirex. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services. It is used to protect small grains, sorghum, corn, and other field crops; some vegetables, fruit, and nut crops; and ornamental and potted plants against certain insects. Although it is used mostly in agriculture, small quantities are used on home and garden plants, and for mosquito control in swamps. The use of disulfoton has decreased in recent years.",CHEMBL1332314,,
+[C][O][C][C][O][C][C][O],COCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SBASXUCJHJRPEV-UHFFFAOYSA-N,8134.0,"This molecule is a colorless liquid with a sweet odor. Floats and mixes with water. (USCG, 1999), This molecule is a hydroxypolyether that is the monomethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether, a diether and a glycol ether. It is functionally related to a diethylene glycol., This molecule is a natural product found in Solanum lycopersicum with data available.",CHEMBL1235250,,
+[C][C][N][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],C1CN2CCN1CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMNIMPAHZVJRPE-UHFFFAOYSA-N,9237.0,"This molecule is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has a role as a catalyst, a reagent and an antioxidant. It is a bridged compound, a tertiary amino compound, a saturated organic heterobicyclic parent and a diamine.",CHEMBL3183414,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],COc1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OHBQPCCCRFSCAX-UHFFFAOYSA-N,9016.0,"This molecule appears as colorless crystals. (NTP, 1992)",CHEMBL1668604,,319340.0
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O],CCCCCCCC/C=C\CCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALSTYHKOOCGGFT-KTKRTIGZSA-N,5284499.0,This molecule is a long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as a nonionic surfactant and a metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 18:1.,CHEMBL2105350,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YMTINGFKWWXKFG-UHFFFAOYSA-N,3339.0,"This molecule is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. This molecule therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury, which can be severe and prolonged and lead to significant hepatic fibrosis.",CHEMBL672,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Br],ClC(Cl)(Cl)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XNNQFQFUQLJSQT-UHFFFAOYSA-N,,,CHEMBL160802,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O],CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IXHBTMCLRNMKHZ-LBPRGKRZSA-N,39468.0,"This molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has a role as an antiglaucoma drug and a beta-adrenergic antagonist. It is a propanolamine, a cyclic ketone and an aromatic ether. It is a conjugate acid of a levobunolol(1+). It derives from a hydride of a tetralin.",CHEMBL1201237,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKYWVDODHFEZIM-UHFFFAOYSA-N,3825.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) used in treatment of acute pain and chronic arthritis. This molecule has been linked to a low rate of serum enzyme elevations during therapy and to rare instances of clinically apparent acute liver injury.,CHEMBL571,,
+[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C],C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,,1.0,,SMEROWZSTRWXGI-HVATVPOCSA-N,9903.0,"Hexagonal leaflets (from alcohols) or prisms (from acetic acid) or white powder. (NTP, 1992)",CHEMBL1478,,151198.0
+[C][=C][Branch1][C][C][C@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],C=C(C)[C@H]1CC=C(C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMGQYMWWDOXHJM-JTQLQIEISA-N,440917.0,"This molecule is a clear colorless mobile liquid with a pleasant lemon-like odor. (NTP, 1992)",CHEMBL449062,,
+[N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][F],Nc1nc(=O)[nH]cc1F,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XRECTZIEBJDKEO-UHFFFAOYSA-N,3366.0,"This molecule is an antifungal agent used to treat severe infections caused by candida and cryptococcus. This molecule therapy can cause transient mild-to-moderate serum aminotransferase elevations and has been mentioned as a very rare cause of clinically apparent acute drug induced liver injury., This molecule is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It is functionally related to a cytosine., This molecule is used as an antifungal agent., This molecule is a Nucleoside Analog Antifungal., This molecule is a pyrimidine compound and a fluorinated cytosine analog exhibiting antifungal activity. After penetration into the fungal cells, flucytosine is deaminated to its active metabolite 5-fluorouracil. 5-fluorouracil replaces uracil during fungal RNA synthesis, thereby inhibiting fungal protein synthesis. In addition, fluorouracil is further metabolized to 5-fluorodeoxyuridylic acid monophosphate, which inhibits thymidylate synthetase, thereby interrupting nucleotide metabolism, DNA synthesis and ultimately protein synthesis., This molecule is an antifungal prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of serious infections caused by certain strains of two types of fungi: Candida and Cryptococcus. For example, flucytosine is used to treat cryptococcosis, which is an infection caused by Cryptococcus fungi., This molecule is a natural product found in Garcinia dulcis with data available., This molecule is only found in individuals that have used or taken this drug. It is a fluorinated cytosine analog that is used as an antifungal agent. [PubChem]Although the exact mode of action is unknown, it has been proposed that flucytosine acts directly on fungal organisms by competitive inhibition of purine and pyrimidine uptake and indirectly by intracellular metabolism to 5-fluorouracil. This molecule enters the fungal cell via cytosine permease; thus, flucytosine is metabolized to 5-fluorouracil within fungal organisms. The 5-fluorouracil is extensively incorporated into fungal RNA and inhibits synthesis of both DNA and RNA. The result is unbalanced growth and death of the fungal organism. It also appears to be an inhibitor of fungal thymidylate synthase.",CHEMBL1463,,
+[O][=C][Branch1][C][O][C][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,JIEKMACRVQTPRC-UHFFFAOYSA-N,28871.0,This molecule is a member of thiazoles.,CHEMBL589092,,
+[C][C][Branch1][C][C][=C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1.0,0.0,,,,0.0,,1.0,0.0,1.0,,1.0,RBBWCVQDXDFISW-UHFFFAOYSA-N,35455.0,This molecule is an organic molecular entity.,CHEMBL1452696,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][F],O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,,,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,ODKNJVUHOIMIIZ-RRKCRQDMSA-N,5790.0,"Inhibits DNA synthesis. (NTP, 1992)",CHEMBL917,,
+[O][=C][C][C][C][=C][C][C][Ring1][=Branch1],O=CC1CC=CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DCFDVJPDXYGCOK-UHFFFAOYSA-N,7508.0,"This molecule appears as a colorless liquid. Less dense than water and slightly soluble in water. Hence floats on water. Irritates skin, eyes and mucous membranes. Used to make fabrics water resistant, and to make other chemicals.",CHEMBL3188123,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,KPUREKXXPHOJQT-UHFFFAOYSA-N,175967.0,"This molecule is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It is functionally related to a benzophenone.",CHEMBL1873440,,336702.0
+[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1],CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,0.0,0.0,,0.0,,1.0,1.0,,1.0,1.0,1.0,,SHGAZHPCJJPHSC-JPXMXQIXSA-N,9796370.0,This molecule is the 11-cis-isomer of retinoic acid. It is a conjugate acid of an 11-cis-retinoate.,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,
+[S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],SCc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,UENWRTRMUIOCKN-UHFFFAOYSA-N,7509.0,This molecule is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene.,CHEMBL1224557,,228669.0
+[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1],N#Cc1cccnc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GZPHSAQLYPIAIN-UHFFFAOYSA-N,79.0,This molecule is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It is functionally related to a pyridine.,CHEMBL3181972,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,YFSUTJLHUFNCNZ-UHFFFAOYSA-M,3736298.0,"cid is 3736298,compound_name is Perfluorooctanesulfonate,cid_paras is 3736298,Molecular_Weight is 499.12,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 20,Rotatable_Bond_Count is 6,Exact_Mass is 498.9296688,Monoisotopic_Mass is 498.9296688,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is -1,Complexity is 713,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
+[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][C][Ring1][=Branch2][=O],CCC1(CC)C(=O)C=CNC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NZASCBIBXNPDMH-UHFFFAOYSA-N,4994.0,This molecule is a tetrahydropyridine.,CHEMBL1722501,,
+[O][=C][Branch2][Branch1][C][O][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,0.0,,0.0,0.0,0.0,,,0.0,0.0,,1.0,,MINJAOUGXYRTEI-UHFFFAOYSA-N,20167.0,"This molecule is a cream-colored solid. (NTP, 1992)",CHEMBL1533629,,
+[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][P][=Ring1][Branch2],COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSMPDPBYAYSOBC-UHFFFAOYSA-N,3828.0,"This molecule is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone. It is functionally related to a 5H-furo[3,2-g]chromen-5-one., This molecule is a natural product found in Ammi visnaga, Annona muricata, and other organisms with data available.",CHEMBL44746,,22395.0
+[N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][=C][Ring1][P],Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOXHILFPRYWFOD-UHFFFAOYSA-N,6634.0,"This molecule is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound.",CHEMBL1443577,,
+[O][=C][Branch1][C][O][C][O],O=C(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AEMRFAOFKBGASW-UHFFFAOYSA-N,757.0,This molecule is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has a role as a metabolite and a keratolytic drug. It is a 2-hydroxy monocarboxylic acid and a primary alcohol. It is functionally related to an acetic acid. It is a conjugate acid of a glycolate.,CHEMBL252557,,
+[O][=C][C][=O],O=CC=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LEQAOMBKQFMDFZ-UHFFFAOYSA-N,7860.0,"This molecule appears as yellow crystals melting at15 °C. Hence often encountered as a light yellow liquid with a weak sour odor. Vapor has a green color and burns with a violet flame., This molecule is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical, an allergen and a plant growth regulator., This molecule is a natural product found in Arabidopsis thaliana and Sesamum indicum with data available.",CHEMBL1606435,,
+[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch2],CC1CCC(C(C)C)C(O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOOLISFMXDJSKH-UHFFFAOYSA-N,1254.0,This molecule is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.,CHEMBL256087,,
+[C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBAUFVUYFNWQFM-UHFFFAOYSA-N,11224.0,"This molecule appears as white or creamy white powder. pH (1% aqueous solution) between 4.9 and 5.1. (NTP, 1992)",CHEMBL1200392,,
+[S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Sc1nc2ccccc2s1,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,1.0,0.0,YXIWHUQXZSMYRE-UHFFFAOYSA-N,697993.0,"This molecule is a pale yellow to tan crystalline powder with a disagreeable odor. (NTP, 1992)",CHEMBL111654,,
+[N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],NCCc1ccc(O)c(O)c1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,VYFYYTLLBUKUHU-UHFFFAOYSA-N,681.0,"This molecule is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).",CHEMBL59,,
+[O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Ring2][Ring1][Ring1][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=Ring1][=N],O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,AFSDNFLWKVMVRB-UHFFFAOYSA-N,5281855.0,"This molecule appears as cream-colored needles (from pyridine) or yellow powder. Odorless. (NTP, 1992)",CHEMBL6246,,
+[C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1],Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ZRVUJXDFFKFLMG-UHFFFAOYSA-N,54677470.0,"This molecule is a long acting nonsteroidal antiinflammatory drug (NSAID) available by prescription only and used in therapy of chronic arthritis. This molecule has been linked to rare instances of acute, clinically apparent liver injury.",CHEMBL599,,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2],Nc1nc(N)nc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JDSHMPZPIAZGSV-UHFFFAOYSA-N,7955.0,"This molecule appears as colorless to white monoclinic crystals or prisms or white powder. Sublimes when gently heated. (NTP, 1992)",CHEMBL1231106,,
+[C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C],CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,0.0,0.0,0.0,1.0,,0.0,,,,0.0,,0.0,AUVVAXYIELKVAI-CKBKHPSWSA-N,10219.0,"This molecule is a pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. It has a role as an antiprotozoal drug, a plant metabolite, an antiviral agent, an emetic, a protein synthesis inhibitor, an antimalarial, an antineoplastic agent, an autophagy inhibitor, an antiinfective agent, an expectorant, an anticoronaviral agent and an antiamoebic agent. It is a pyridoisoquinoline and an isoquinoline alkaloid. It is functionally related to a cephaeline. It is a conjugate base of an emetine(2+). It derives from a hydride of an emetan.",CHEMBL50588,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][S],O=S(=O)([O-])CCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZNEWHQLOPFWXOF-UHFFFAOYSA-M,4077.0,This molecule is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is a conjugate base of a coenzyme M.,,O=S(=O)([O-])CCS,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XDJYSDBSJWNTQT-UHFFFAOYSA-N,,,CHEMBL3186724,,
+[C][C][C][C][C][C][C][C][C][C][C][C][S][C][C][O][C][C][O],CCCCCCCCCCCCSCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BXSSNHYHHLFNAV-UHFFFAOYSA-N,,,CHEMBL1593976,,310401.0
+[N][=C][Branch1][C][N][N][C][=C][C][=N][Ring1][Branch1],N=C(N)n1cccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UCQFSGCWHRTMGG-UHFFFAOYSA-N,,,CHEMBL503356,,186302.0
+[F][C][Branch1][C][F][Branch1][C][F][C][O][C][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)COCC(F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,KGPPDNUWZNWPSI-UHFFFAOYSA-N,9528.0,This molecule is an ether.,CHEMBL477874,,
+[C][C][=C][Branch1][C][I][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C],Cc1c(I)c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZOBLCHCPLOXCE-UHFFFAOYSA-N,,,CHEMBL24132,,
+[C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][C][Ring1][Branch1][=O],CCC(C(N)=O)N1CCCC1=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPHUVLMMVZITSG-UHFFFAOYSA-N,59708.0,This molecule is under investigation in clinical trial NCT01137110 (Comparison of Short Duration Levetiracetam to Extended Course for Seizure Prophylaxis After Subarachnoid Hemorrhage (SAH)).,CHEMBL1400561,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CAHKINHBCWCHCF-JTQLQIEISA-N,68310.0,"This molecule is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor, a biomarker and a human urinary metabolite. It is a N-acyl-L-tyrosine and a N-acetyltyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate.",CHEMBL65543,,
+[O][C][C][Branch1][C][O][C][S],OCC(O)CS,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PJUIMOJAAPLTRJ-UHFFFAOYSA-N,7291.0,"This molecule is a thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has a role as a vulnerary and a reducing agent. It is a thiol and a member of propane-1,2-diols.",CHEMBL1398948,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][=C],CC(=O)c1ccc2ccc3ccccc3c2c1,0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,1.0,1.0,JKVNPRNAHRHQDD-UHFFFAOYSA-N,,,CHEMBL3186759,,
+[N][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N],Nc1ccc(NCCO)c([N+](=O)[O-])c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,GZGZVOLBULPDFD-UHFFFAOYSA-N,3465817.0,"This molecule appears as fine dark maroon crystals or dark brown powder. (NTP, 1992)",CHEMBL3185903,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O],Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DZCOAQKTFAIFRV-UHFFFAOYSA-L,3374390.0,"cid is 3374390,compound_name is 3-[(2,4-Dimethyl-5-sulfophenyl)diazenyl]-4-oxidonaphthalene-1-sulfonate,cid_paras is 3374390,Molecular_Weight is 434.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 3,Exact_Mass is 434.02424314,Monoisotopic_Mass is 434.02424314,Topological_Polar_Surface_Area is 176,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is -2,Complexity is 805,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][C][Ring2][Ring1][N],COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JARNORYOPMINDY-UHFFFAOYSA-N,4302960.0,This molecule is an aromatic ketone.,CHEMBL294747,,31507.0
+[Be+2],[Be+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PWOSZCQLSAMRQW-UHFFFAOYSA-N,107649.0,"This molecule is a monoatomic dication, a beryllium cation and a divalent metal cation.",,[Be+2],
+[C][O][C][C][O][C][C][O][C][C][O][C][C][O],COCCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZNYRFEPBTVGZDN-UHFFFAOYSA-N,90263.0,This molecule is a poly(ethylene glycol).,CHEMBL1232586,,
+[C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],Cc1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDONPJKEOAWFGI-UHFFFAOYSA-N,,,CHEMBL3188057,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl],CCCCCCCCCCCCCCCCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VUQPJRPDRDVQMN-UHFFFAOYSA-N,,,CHEMBL3187568,,
+[O][=C][Branch2][Ring1][#Branch2][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][C][C][C][C][C][Ring1][=Branch1],O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-])OC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QPSVFNQMURAADJ-UHFFFAOYSA-M,3563590.0,"cid is 3563590,compound_name is 1,4-Dicyclohexyloxy-1,4-dioxobutane-2-sulfonate,cid_paras is 3563590,Molecular_Weight is 361.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 361.13209931,Monoisotopic_Mass is 361.13209931,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is -1,Complexity is 512,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-])OC1CCCCC1,
+[C][C][/C][Branch1][C][C][=N][/O][Si][Branch1][C][C][Branch1][=Branch2][O][/N][=C][Branch1][C][\C][C][C][O][/N][=C][Branch1][C][\C][C][C],CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGZPYBBKQGPQNU-DABLZPOSSA-N,9568808.0,"cid is 9568808,compound_name is 2-Butanone, O,O',O''-(methylsilylidyne)trioxime,cid_paras is 9568808,Molecular_Weight is 301.46,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 9,Exact_Mass is 301.18216827,Monoisotopic_Mass is 301.18216827,Topological_Polar_Surface_Area is 64.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 326,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 3,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3183566,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],CC(C)(C)C(=O)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDWZXMQIEHAAQT-UHFFFAOYSA-N,,,CHEMBL3181916,,
+[C][C][C][O][C][=N][N][Branch2][Ring1][O][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C],CCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTHMVYBOQLDDIY-UHFFFAOYSA-M,,,,CCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,
+[C][C][C][C][C][C][C][Branch2][Ring1][P][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YOFNHFCYYYNJPN-UHFFFAOYSA-N,,,CHEMBL3189027,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HORIEOQXBKUKGQ-UHFFFAOYSA-N,11524680.0,"cid is 11524680,compound_name is Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate,cid_paras is 11524680,Molecular_Weight is 424.7,XLogP3 is 8.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 18,Exact_Mass is 424.35526001,Monoisotopic_Mass is 424.35526001,Topological_Polar_Surface_Area is 52.6,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 416,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Color/Form is Colorlessliquid,Odor is Odorless,Boiling_Point is 394°C,Flash_Point is 224°C(COC),Solubility is Iinwater,<0.02mg/L,Density is Specificgravityslightlylessthan1",CHEMBL3182578,,
+[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2cnccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,AWJUIBRHMBBTKR-UHFFFAOYSA-N,8405.0,"This molecule is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.",CHEMBL12315,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=O],C=CC(C)(CCC=C(C)C)OC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZOCDHMHLGUPFI-UHFFFAOYSA-N,61040.0,"This molecule is a natural product found in Piper nigrum, Plectranthus glabratus, and other organisms with data available.",CHEMBL3185940,,
+[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][N][C][=C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O],Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,0.0,0.0,1.0,0.0,,0.0,,,0.0,,0.0,0.0,YNVKAENVJKEMOU-UHFFFAOYSA-N,,,CHEMBL3181890,,406366.0
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCCCCCCCCOC(C)=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZWGRQBCURJOMT-UHFFFAOYSA-N,8205.0,This molecule is a carboxylic ester.,CHEMBL2228460,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][N][Branch1][C][C][C],CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MIZGSAALSYARKU-UHFFFAOYSA-N,,,CHEMBL3183584,,
+[C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OCCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JRJGKUTZNBZHNK-UHFFFAOYSA-N,31226.0,This molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.,,CC(=O)OCCCc1ccccc1,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][O][C][=O][C][=C][Ring1][#Branch2],COc1ccc(COC=O)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XPDORSROGAZEGY-UHFFFAOYSA-N,61054.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3188181,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Branch1],Oc1ccc(Cl)c2c1CCC2,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,ATAJVFBUUIBIEO-UHFFFAOYSA-N,,,CHEMBL1449249,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O],CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,CRDAMVZIKSXKFV-YFVJMOTDSA-N,445070.0,"This molecule is a farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has a role as a plant metabolite, a fungal metabolite and an antimicrobial agent. It is a farnesane sesquiterpenoid, a primary alcohol and a polyprenol.",CHEMBL25308,,11103.0
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2],O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,0.0,,0.0,,,0.0,,1.0,0.0,,1.0,1.0,UISUNVFOGSJSKD-UHFFFAOYSA-N,91708.0,"This molecule is a benzoylurea insecticide, an organochlorine insecticide, an organofluorine insecticide and a dichlorobenzene.",CHEMBL2251411,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,1.0,,AXGUBXVWZBFQGA-UHFFFAOYSA-N,22094.0,"This molecule is an organochlorine acaricide, a member of monochlorobenzenes, a tertiary alcohol and an isopropyl ester. It has a role as a bridged diphenyl acaricide. It is functionally related to a 4,4'-dichlorobenzilic acid.",CHEMBL1552611,,
+[O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][O],OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,VQHSOMBJVWLPSR-JVCRWLNRSA-N,157355.0,"This molecule is a glycosyl alditol consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.",CHEMBL1661,,
+[F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][Branch2][C][Ring1][=N][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Ring2][Ring1][N][F],FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QKENRHXGDUPTEM-UHFFFAOYSA-N,78972.0,This molecule is a fluorocarbon. It has a role as a radioopaque medium. It derives from a hydride of a phenanthrene.,CHEMBL3188494,,
+[C][C][Branch1][C][C][O][C@@H1][C][O][C@@][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][=N][C@@H1][Ring1][P][O][Ring2][Ring1][Branch1],CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KJADKKWYZYXHBB-XBWDGYHZSA-N,5284627.0,"This molecule is a unique antiseizure medication that is widely used in treatment of partial and generalized seizures as well as for bipolar disorder, migraines and weight loss. This molecule has been rarely associated with hepatic injury and largely when used in combination with other anticonvulsant medications.",CHEMBL220492,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKAWCFBMPUHDIC-UHFFFAOYSA-N,,,CHEMBL3182283,,
+[F][B-1][Branch1][C][F][Branch1][C][F][F],F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODGCEQLVLXJUCC-UHFFFAOYSA-N,26255.0,This molecule is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride.,CHEMBL1789400,,
+[C][=C][C][=C][S][C][Branch1][#Branch2][S][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S],c1ccc2sc(SN3CCOCC3)nc2c1,,,,,,,,0.0,,0.0,,,MHKLKWCYGIBEQF-UHFFFAOYSA-N,7619.0,"This molecule is a Standardized Chemical Allergen. The physiologic effect of morpholinylmercaptobenzothiazole is by means of Increased Histamine Release, and Cell-mediated Immunity.",CHEMBL1530581,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2],CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,,STJMRWALKKWQGH-UHFFFAOYSA-N,2783.0,"This molecule is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It is a member of ethanolamines, a primary arylamine, a secondary amino compound, an amino alcohol, a substituted aniline and a dichlorobenzene. It is a conjugate base of a clenbuterol(1+).",CHEMBL49080,,
+[C][=C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2],C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,APAAODWHOIYZEX-UHFFFAOYSA-N,,,CHEMBL2357778,,
+[C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HOOSGZJRQIVJSZ-UHFFFAOYSA-N,2784.0,"This molecule is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It is functionally related to a benzilic acid and a 3-quinuclidinol.",CHEMBL620,,
+[O][C][=C][Branch1][C][I][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1],Oc1c(I)cc(Cl)c2cccnc12,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,1.0,,QCDFBFJGMNKBDO-UHFFFAOYSA-N,2788.0,This molecule is a cream-colored to brownish-yellow powder. Practically odorless. Decomposes at 178-179 °C. Used as a topical anti-infective.,CHEMBL497,,
+[C][C][Branch1][C][C][/N][=C][/C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WDQPAMHFFCXSNU-KRUMMXJUSA-N,2794.0,"This molecule is a fat soluble, brick red dye that is used in combination with other agents in the therapy of leprosy. This molecule, by itself, has not been associated with serum aminotransferase elevations during therapy or to instances of clinically apparent acute liver injury.",CHEMBL1083384,,
+[C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C],C=CCOC(=O)CCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SJWKGDGUQTWDRV-UHFFFAOYSA-N,8878.0,This molecule is a fatty acid ester.,CHEMBL2268885,,
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,0.0,,,,,0.0,0.0,,0.0,1.0,1.0,1.0,VYKKDKFTDMVOBU-UHFFFAOYSA-N,20906.0,This molecule is a member of benzamides.,CHEMBL283552,,8836.0
+[C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MPTXLVRHYGBOQY-UHFFFAOYSA-N,30627.0,This molecule is a member of benzamides.,CHEMBL1418182,,
+[O][=S][=Branch1][C][=O][Branch1][C][Cl][Cl],O=S(=O)(Cl)Cl,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YBBRCQOCSYXUOC-UHFFFAOYSA-N,24648.0,This molecule appears as a colorless fuming liquid with a pungent odor. Very toxic by inhalation. Corrosive to metals and tissue.,CHEMBL3186735,,
+[C][=C][Branch1][C][Cl][C][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],C=C(Cl)CSC(=S)N(CC)CC,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,XJCLWVXTCRQIDI-UHFFFAOYSA-N,7216.0,"This molecule is an amber to dark amber liquid. (NTP, 1992)",CHEMBL538146,,
+[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O],OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZMRCDWAGMRECN-UGDNZRGBSA-N,5988.0,This molecule appears as white odorless crystalline or powdery solid. Denser than water.,CHEMBL253582,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][S-1],O=S(=O)([O-])[S-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DHCDFWKWKRSZHF-UHFFFAOYSA-L,1084.0,"This molecule is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-).",,O=S(=O)([O-])[S-],
+[C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKIVFJLNDNKQPD-UHFFFAOYSA-N,5320.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL455,,
+[C][=C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][Cl][C][Branch1][C][Cl][C@][Ring1][=Branch2][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][Cl],C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl,0.0,0.0,,,,,0.0,1.0,0.0,1.0,1.0,,HBQPGVWPSQGTJK-TWELXNIESA-N,,,CHEMBL3187934,,
+[C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSJLQEPLLKMAKR-GKHCUFPYSA-N,29327.0,"This molecule is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas.",CHEMBL163484,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,
+[O][=C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],O=C1CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RINCXYDBBGOEEQ-UHFFFAOYSA-N,7922.0,This molecule appears as colorless needles or white crystalline solid. Melting point 237 °F. Sublimes at 239 °F at 5 mmHg pressure; and at 198 °F and 1 mmHg pressure. Moderately toxic and an irritant.,CHEMBL1370164,,
+[C][=C][C][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][=C][Ring1][=Branch2],c1ccc(C2CO2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AWMVMTVKBNGEAK-UHFFFAOYSA-N,7276.0,"This molecule is a clear colorless straw-colored liquid with a sweet pleasant odor. (NTP, 1992), This molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene., This molecule is used as a reactive plasticizer or diluent for epoxy resins and in the production of phenethyl alcohol and styrene glycol and its derivatives. Acute (short-term) exposure to styrene oxide causes skin and eye irritation in humans. Corneal injury, liver, and neurological effects have been reported in acutely exposed animals. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of styrene oxide in humans. Maternal toxicity and increased fetal mortality have been observed in rats and rabbits exposed to styrene oxide by inhalation. Several studies have reported an increased incidence of forestomach tumors in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). The International Agency for Research on Cancer (IARC) has classified styrene oxide as a Group 2A, a probable human carcinogen., This molecule is a synthetic, colorless liquid that is very soluble in water. Styrene oxide is used as a chemical intermediate in the production of styrene glycol and its derivatives, cosmetics, surface coatings and other chemicals (agricultural and biological). It is also used as a reactive diluent for epoxy resins and in cross-linked polyesters and polyurethanes. Humans in the general population may be exposed to styrene oxide by contact with contaminated air or water. It is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL1605493,,
+[N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,JNMRHUJNCSQMMB-UHFFFAOYSA-N,5340.0,This molecule is a white crystalline powder. Is dimorphous: form I is consists of prismatic rods and form II of six-sided plates and prisms. Insoluble in water and soluble in dil aqueous acid and aqueous base.,CHEMBL437,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PPBRXRYQALVLMV-UHFFFAOYSA-N,7501.0,"This molecule is primarily a synthetic chemical. It is also known as vinylbenzene, ethenylbenzene, cinnamene, or phenylethylene. It's a colorless liquid that evaporates easily and has a sweet smell. It often contains other chemicals that give it a sharp, unpleasant smell. It dissolves in some liquids but doesn't dissolve easily in water. Billions of pounds are produced each year to make products such as rubber, plastic, insulation, fiberglass, pipes, automobile parts, food containers, and carpet backing. Most of these products contain styrene linked together in a long chain (polystyrene) as well as unlinked styrene. Low levels of styrene also occur naturally in a variety of foods such as fruits, vegetables, nuts, beverages, and meats.",CHEMBL285235,,
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1],Cc1cc(=O)oc2cc(O)ccc12,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,HSHNITRMYYLLCV-UHFFFAOYSA-N,5280567.0,"This molecule appears as colorless crystals. Insoluble in water. (NTP, 1992)",CHEMBL12208,,
+[C][=C][C][Branch1][C][C][=O],C=CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUSUHKVFWTUUBE-UHFFFAOYSA-N,6570.0,"This molecule appears as a clear colorless liquid with a pungent odor. Flash point 20 °F. May polymerize with the release of heat under exposure to heat or contamination. Less dense than water. Highly toxic by inhalation. Causes burns to skin, eyes and mucous membranes.",CHEMBL1600824,,
+[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JRWZLRBJNMZMFE-UHFFFAOYSA-N,36811.0,"This molecule is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine.",CHEMBL926,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,,0.0,,HNSDLXPSAYFUHK-UHFFFAOYSA-M,21726978.0,"cid is 21726978,compound_name is 1,4-bis[(2S)-2-ethylhexoxy]-1,4-dioxobutane-2-sulfonate,cid_paras is 21726978,Molecular_Weight is 421.6,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 17,Exact_Mass is 421.22599969,Monoisotopic_Mass is 421.22599969,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is -1,Complexity is 526.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],
+[C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CCCCCCOc1ccccc1C(N)=O,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,CKSJXOVLXUMMFF-UHFFFAOYSA-N,3316.0,This molecule is an benzamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an aromatic ether and a member of benzamides. It is functionally related to a salicylamide.,CHEMBL1405973,,262574.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,GWBPFRGXNGPPMF-UHFFFAOYSA-N,5334.0,This molecule is a sulfonamide.,CHEMBL493636,,
+[C][C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1][C@H1][O][C@][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][C@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][C][C@@H1][Ring1][P][C],CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,1.0,,0.0,,0.0,0.0,0.0,,,,1.0,1.0,BBMULGJBVDDDNI-OWKLGTHSSA-M,54719543.0,"This molecule is a member of the class of benzoates that is the conjugate base of lasalocid, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a lasalocid.",,CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C,
+[O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C1C(O)=C(O)C(=O)C(O)=C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DGQOCLATAPFASR-UHFFFAOYSA-N,5424.0,"These molecules is a hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has a role as a keratolytic drug.",CHEMBL1329029,,242681.0
+[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch2][C],CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,,,,,,0.0,,0.0,,,BMCQMVFGOVHVNG-TUFAYURCSA-N,26133.0,"This molecule is cortisol esterified with butyric acid at the 17-hydroxy group. It has a role as a dermatologic drug and a drug allergen. It is a cortisol ester, a butyrate ester and a primary alpha-hydroxy ketone.",CHEMBL1683,,
+[C][C][Branch1][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CC(N)CCCC(C)(C)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LREQLEBVOXIEOM-UHFFFAOYSA-N,3590.0,This molecule is a tertiary alcohol.,CHEMBL2111076,,
+[C][C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,XACKNLSZYYIACO-DJLDLDEBSA-N,66377.0,This molecule is a pyrimidine 2'-deoxyribonucleoside.,CHEMBL318153,,
+[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GZSOSUNBTXMUFQ-YFAPSIMESA-N,5281613.0,"This molecule is a disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and an anti-inflammatory agent. It is a glycosyloxyflavone, a rutinoside, a disaccharide derivative, a monomethoxyflavone and a dihydroxyflavanone. It is functionally related to a diosmetin.",CHEMBL231884,,
+[C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCc1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMNKTRSOROOSPP-UHFFFAOYSA-N,12101.0,"This molecule is a member of phenols., This molecule belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.",CHEMBL58052,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(c1ccccc1)c1ccc(O)cc1,0.0,,0.0,,1.0,,0.0,,0.0,,1.0,0.0,NPFYZDNDJHZQKY-UHFFFAOYSA-N,14347.0,This molecule is a member of benzophenones.,CHEMBL194487,,
+[O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][P],Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,0.0,0.0,,,1.0,,,1.0,0.0,1.0,1.0,,OWEYKIWAZBBXJK-UHFFFAOYSA-N,84677.0,This molecule is a diarylmethane.,CHEMBL592305,,206466.0
+[O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)/C=C/c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WBYWAXJHAXSJNI-VOTSOKGWSA-N,444539.0,This molecule is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate.,CHEMBL27246,,13034.0
+[O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YHXISWVBGDMDLQ-UHFFFAOYSA-N,4235.0,"This molecule is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides., A reversible monoamine oxidase inhibitor (MAOI) selective for isoform A (RIMA) used to treat major depressive disorder. Most meta-analyses and most studies indicate that in the acute management of depression, moclobemide is more efficacious than placebo medication and similarly efficacious as tricyclic antidepressants (TCA) or selective serotonin reuptake inhibitors (SSRIs).  Due to negligible anticholinergic and antihistaminic actions, moclobemide has been better tolerated than tri- or heterocyclic antidepressants., This molecule is only found in individuals that have used or taken this drug. It is a reversible monoamine oxidase inhibitor (MAOI) selective for isoform A (RIMA) used to treat major depressive disorder. The mechanism of action of moclobemide involves the selective, reversible inhibition of MAO-A. This inhibition leads to a decrease in the metabolism and destruction of monoamines in the neurotransmitters. This results in an increase in the monoamines, relieving depressive symptoms.",CHEMBL86304,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][C][N],CCCCCCCCCCCCOCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZRJOUVOXPWNFOF-UHFFFAOYSA-N,,,CHEMBL1887483,,
+[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNIDXAKKFOKNEF-UHFFFAOYSA-N,170344.0,This molecule is an amino acid amide.,CHEMBL1323453,,241253.0
+[C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],COc1ccc(C(=O)CCC(=O)O)c2ccccc12,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FHGJSJFIQNQBCK-UHFFFAOYSA-N,71818.0,This molecule is a butanone.,CHEMBL1972268,,
+[O][=C][Branch1][Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(OCCO)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LVYLCBNXHHHPSB-UHFFFAOYSA-N,6880.0,"This molecule is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol It is a member of phenols, a primary alcohol and a member of salicylates. It is functionally related to an ethylene glycol and a salicylic acid.",CHEMBL173562,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][Ring1][S][Au][C][=Branch1][C][=O][O-1],O=C([O-])CC(S[Au])C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XJHSMFDIQHVMCY-UHFFFAOYSA-K,4479093.0,This molecule is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.,,O=C([O-])CC(S[Au])C(=O)[O-],
+[C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,,1.0,PQCRZWCSVWBYSC-AGRFSFNASA-N,,,CHEMBL2356687,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][O],O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,,,0.0,WLJNZVDCPSBLRP-UHFFFAOYSA-N,8546.0,This molecule is a dicarboxylic acid. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a pamoate(2-).,CHEMBL177880,,103722.0
+[C][C][O][C][=C][C][=C][Branch2][Branch2][C][C][C@H1][N][C][=Branch1][C][=O][C][C][S][S][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][Ring2][Branch1][=Branch2][=O][C][=C][Ring2][Branch1][P],CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VWXRQYYUEIYXCZ-OBIMUBPZSA-N,5311010.0,This molecule is an oligopeptide.,CHEMBL382301,,
+[C][C][C][C][Branch2][Ring1][P][C@H1][Branch1][C][O][C][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][Ring2][Ring1][#Branch2],CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1,0.0,,0.0,,0.0,,,,0.0,,,1.0,XRISENIKJUKIHD-LHQZMKCDSA-N,,,CHEMBL271896,,165255.0
+[C][S][C][C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NEYNJQRKHLUJRU-DZUOILHNSA-N,9853654.0,This molecule is an organic molecular entity.,CHEMBL1328,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,,,,,,,,,,0.0,,,NPUZIGSOEWMFKK-UHFFFAOYSA-N,14369.0,This molecule is a member of indanones and a cyclic ketone.,CHEMBL288496,,
+[C][C][N][C][C][N][Ring1][=Branch1].[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@H1][C@H1][Branch1][N][C][C@H1][Branch1][C][O][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C@H1][Ring1][P][O],C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GQCPPZBFHGESNJ-TUJRSCDTSA-N,,,CHEMBL3187726,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GIJXKZJWITVLHI-PMOLBWCYSA-N,,,CHEMBL1201203,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,,1.0,0.0,MOYGZHXDRJNJEP-UHFFFAOYSA-N,6729.0,"This molecule is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).",CHEMBL1201271,,
+[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RQXCLMGKHJWMOA-UHFFFAOYSA-N,4904.0,"This molecule is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.",CHEMBL404215,,
+[O][=C][Branch1][C][O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(O)CCc1nc2ccccc2[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XYWJNTOURDMTPI-UHFFFAOYSA-N,65708.0,This molecule is a member of benzimidazoles.,CHEMBL596009,,
+[C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2],CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XBJBPGROQZJDOJ-UHFFFAOYSA-N,3357.0,"This molecule is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.",CHEMBL6273,,
+[C][C][Branch1][C][C][=O],CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CSCPPACGZOOCGX-UHFFFAOYSA-N,180.0,"This molecule is a manufactured chemical that is also found naturally in the environment. It is a colorless liquid with a distinct smell and taste. It evaporates easily, is flammable, and dissolves in water. It is also called dimethyl ketone, 2-propanone, and beta-ketopropane. This molecule is used to make plastic, fibers, drugs, and other chemicals. It is also used to dissolve other substances. It occurs naturally in plants, trees, volcanic gases, forest fires, and as a product of the breakdown of body fat. It is present in vehicle exhaust, tobacco smoke, and landfill sites. Industrial processes contribute more acetone to the environment than natural processes., This molecule appears as a clear colorless liquid with a sweetish odor. Flash point 0 °F. Less dense than water. Vapors are heavier than air. Used as a solvent in paint and nail polish removers., This molecule is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones., This molecule is a colorless, volatile, flammable organic solvent.  This molecule occurs naturally in plants, trees, forest fires, vehicle exhaust and as a breakdown product of animal fat metabolism.  This agent may be normally present in very small quantities in urine and blood; larger amounts may be found in the urine and blood of diabetics.  This molecule is toxic in high doses. (NCI04), This molecule is a natural product found in Origanum sipyleum, Cinnamomum sieboldii, and other organisms with data available., This molecule is one of the ketone bodies produced during ketoacidosis. This molecule is not regarded as a waste product of metabolism. However, its physiological role in biochemical machinery is not clear. A model for the role of acetone metabolism is presented that orders the events occurring in acetonemia in sequence: in diabetic ketosis or starvation, ketone body production (b-hydroxy-butyrate, acetoacetate) provides fuel for vital organs (heart, brain .) raising the chance of survival of the metabolic catastrophe. However, when ketone body production exceeds the degrading capacity, the accumulating acetoacetic acid presents a new challenge to the pH regulatory system. This molecule production and its further degradation to C3 fragments fulfill two purposes: the maintenance of pH buffering capacity and provision of fuel for peripheral tissues. Since ketosis develops under serious metabolic circumstances, all the mechanisms that balance or moderate the effects of ketosis enhance the chance for survival. From this point of view, the theory that transportable C3 fragments can serve as additional nutrients is a novel view of acetone metabolism which introduces a new approach to the study of acetone degradation, especially in understanding its physiological function and the interrelationship between liver and peripheral tissues. (A7724). This molecule is typically derived from acetoacetate through the action of microbial acetoacetate decarboxylases found in gut microflora. In chemistry, acetone is the simplest representative of the ketones. This molecule is a colorless, mobile, flammable liquid readily soluble in water, ethanol, ether, etc., and itself serves as an important solvent. This molecule is an irritant and inhalation may lead to hepatotoxic effects (causing liver damage).",CHEMBL14253,,
+[N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XNSAINXGIQZQOO-SRVKXCTJSA-N,638678.0,"This molecule is a tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. It has a role as a human metabolite. It is a peptide hormone and a tripeptide.",CHEMBL1472,,
+[C][C@@H1][O][C@@H1][Branch2][Branch1][Ring2][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring1][=N][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][C@][Ring1][P][Ring1][=N][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O],C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,,,0.0,,,,,,,0.0,1.0,0.0,MYEJFUXQJGHEQK-ALRJYLEOSA-N,5284613.0,This molecule is an organic molecular entity.,CHEMBL600325,,
+[C][C][Branch1][C][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C],CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KYHQZNGJUGFTGR-UHFFFAOYSA-N,4977.0,This molecule is an oxopurine.,CHEMBL37390,,
+[O][=N][N][Branch1][Ring2][C][C][O][C][C][O],O=NN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFCDLVPYFMHRQZ-UHFFFAOYSA-N,14223.0,"This molecule is a yellow to dark brown very viscous liquid with no distinct odor. (NTP, 1992)",CHEMBL1334,,98219.0
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][N][=O],CCCCN(CCCC)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGJHZCLPZAZIHH-UHFFFAOYSA-N,13542.0,This molecule is a pale yellow liquid.,CHEMBL354920,,
+[C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],C#CC1(O)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QYLFHLNFIHBCPR-UHFFFAOYSA-N,6525.0,"CID is 6525,compound_name is 1-Ethynylcyclohexanol,cid_paras is 6525,Molecular_Weight is 124.18,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 124.088815002,Monoisotopic_Mass is 124.088815002,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 134.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is OtherSolid",CHEMBL394631,,
+[N][C][=C][C][=C][C][=C][Branch1][C][O][N][=N][C][Branch1][C][O][=C][Ring1][N][Ring1][Branch2],Nc1cccc2c(O)nnc(O)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HWYHZTIRURJOHG-UHFFFAOYSA-N,10638.0,"This molecule appears as yellow crystals or light beige powder. (NTP, 1992)",CHEMBL442329,,5283.0
+[O][C][C][Branch1][C][F][Branch1][C][F][F],OCC(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RHQDFWAXVIIEBN-UHFFFAOYSA-N,6409.0,"This molecule is a fluoroalcohol. It is functionally related to an ethanol., A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications.",CHEMBL116675,,
+[C][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][=O][N][=O],CC(=O)CN(CC(C)=O)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AKRYBBWYDSDZHG-UHFFFAOYSA-N,43371.0,This molecule is a nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has a role as a carcinogenic agent. It is a nitrosamine and a ketone.,CHEMBL164394,,
+[C][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][Ring1][N][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][O],Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,,0.0,1.0,,1.0,0.0,,,1.0,,,,KGZUHYIHYBDNLC-UHFFFAOYSA-N,174223.0,"This molecule is a brownish-yellow powder. (NTP, 1992)",CHEMBL1339340,,245481.0
+[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(=O)C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PJGSXYOJTGTZAV-UHFFFAOYSA-N,6416.0,"CID is 6416,compound_name is Pinacolone,cid_paras is 6416,Molecular_Weight is 100.16,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 100.088815002,Monoisotopic_Mass is 100.088815002,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 76.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlesstolightyellowliquid;[CHEMINFO],Color/Form is Colorlessliquid,Odor is Peppermintorcamphor-likeodor"",""Markup"":[{""Start"":14,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/camphor"",""Type"":""PubChemInternalLink"",""Extra"":""CID-2537,Boiling_Point is 106.1°C,Melting_Point is -52.5°C,Flash_Point is 23°C,Solubility is Solubleinethanol,ether,acetone,carbontetrachloride"",""Markup"":[{""Start"":11,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/ethanol"",""Type"":""PubChemInternalLink"",""Extra"":""CID-702"",Density is 0.7229at25°C/25°C",CHEMBL3183565,,
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,0.0,,0.0,1.0,,0.0,,,0.0,1.0,1.0,,WURGXGVFSMYFCG-UHFFFAOYSA-N,14145.0,"These molecules is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It is functionally related to a sulfamide., This molecule is a natural product found in Curcuma longa with data available.",CHEMBL1269177,,
+[C][C][Branch1][C][C][C][O],CC(C)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZXEKIIBDNHEJCQ-UHFFFAOYSA-N,6560.0,"This molecule appears as a clear colorless liquid with a sweet odor. Flash point 85 - 100 °F. Less dense than water. Vapors heavier than air., This molecule is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Populus koreana, and other organisms with data available.",CHEMBL269630,,
+[C][C][C][C][O][C][C][O][P][=Branch1][C][=O][Branch1][=Branch2][O][C][C][O][C][C][C][C][O][C][C][O][C][C][C][C],CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WTLBZVNBAKMVDP-UHFFFAOYSA-N,6540.0,"This molecule is a slightly yellow viscous liquid. (NTP, 1992)",CHEMBL1534811,,
+[N][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][Ring1][=Branch2],Nc1nc(CC(=O)O)cs1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYCLHZPOADTVKK-UHFFFAOYSA-N,34665.0,"This molecule is a light orange powder. (NTP, 1992)",CHEMBL71460,,38991.0
+[N][C][=N][C][=C][S][Ring1][Branch1],Nc1nccs1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RAIPHJJURHTUIC-UHFFFAOYSA-N,2155.0,"This molecule appears as light brown crystals or brown granular solid. (NTP, 1992)",CHEMBL344760,,86999.0
+[C][N][Branch1][C][C][C][C][C][Cl],CN(C)CCCCl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NYYRRBOMNHUCLB-UHFFFAOYSA-N,,,CHEMBL449411,,
+[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1cc(Cl)c(Cl)c(Cl)c1Cl,0.0,,1.0,,,0.0,,,0.0,1.0,1.0,,RULKYXXCCZZKDZ-UHFFFAOYSA-N,21013.0,"This molecule appears as needles (from petroleum ether, ligroin) or beige solid. (NTP, 1992)",CHEMBL1528479,,
+[N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][Ring1][=C],Nc1ccc(C(=O)OCC(O)CO)cc1,,,,,,,,0.0,,0.0,,,WHQOKFZWSDOTQP-UHFFFAOYSA-N,,,CHEMBL2106668,,
+[C][O][C][=C][C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][C],COc1cc(C[C@H](C)N)c(OC)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,NTJQREUGJKIARY-VIFPVBQESA-N,11789033.0,"cid is 11789033,compound_name is (+)-1-(2,5-Dimethoxy-4-methylphenyl)-2-aminopropane,cid_paras is 11789033,Molecular_Weight is 209.28,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 209.141578849,Monoisotopic_Mass is 209.141578849,Topological_Polar_Surface_Area is 44.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 187,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL102594,,
+[C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,0.0,,0.0,,,0.0,,1.0,,,1.0,,ULBZAXDVMDGCJQ-UHFFFAOYSA-N,,,CHEMBL2366022,,
+[N-1][=N+1][=C][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][=O],[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,BNWKXMCELVEAPW-UHFFFAOYSA-M,,,,[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O,
+[N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl],Nc1cc(C(=O)O)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMGFVJVLVZOSOE-UHFFFAOYSA-N,,,CHEMBL3187922,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O],COc1ccccc1OCC(O)COC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNXFOGHNGIVQEH-UHFFFAOYSA-N,4107.0,"This molecule is a commonly used, centrally acting muscle relaxant and has not been linked to instances of liver injury.",CHEMBL1201117,,
+[C][C][=Branch1][C][=O][N][=C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=N][N][Ring1][=Branch2][C],CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FLOSMHQXBMRNHR-UHFFFAOYSA-N,4100.0,This molecule is a member of thiadiazoles and a sulfonamide.,,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,
+[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][=O],CCC1(CC)C(=O)NC(=O)N(C)C1=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FWJKNZONDWOGMI-UHFFFAOYSA-N,4099.0,This molecule is an organic molecular entity.,CHEMBL450,,
+[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P],CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UNBRKDKAWYKMIV-QWQRMKEZSA-N,8226.0,This molecule is an ergoline alkaloid.,CHEMBL1201356,,
+[C][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C],CN1C(C)(C)CC(O)CC1(C)C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWHNXXMYEICZAT-UHFFFAOYSA-N,,,CHEMBL3186101,,
+[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMWGIGHRZQTQRE-UHFFFAOYSA-N,,,CHEMBL3186113,,
+[C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=O],CCCC/C=C\CCCCCCCCCC=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AMTITFMUKRZZEE-WAYWQWQTSA-N,5364495.0,This molecule is a hexadecenal containing a double bond at position 11 (the cis-stereoisomer). Major pheromone component detected in the whole-animal male Helicoverpa zea antennal preparations It has a role as a pheromone and an epitope.,CHEMBL3185124,,
+[C][C][C][C][/C][=C][/C][C][C][C][O],CCCC/C=C/CCCCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,WYPQHXVMNVEVEB-AATRIKPKSA-N,5283292.0,This molecule is an aliphatic alcohol.,CHEMBL1902454,,
+[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][N][C][Ring1][#Branch2][=O],CCC1(CC)C(=O)N=C([O-])NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FTOAOBMCPZCFFF-UHFFFAOYSA-M,3497012.0,"cid is 3497012,compound_name is Medinal,cid_paras is 3497012,Molecular_Weight is 183.18,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 183.07696722,Monoisotopic_Mass is 183.07696722,Topological_Polar_Surface_Area is 81.6,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 279,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC1(CC)C(=O)N=C([O-])NC1=O,
+[O][=C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2],O=C1CC(=O)NC(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HNYOPLTXPVRDBG-UHFFFAOYSA-N,6211.0,"This molecule is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. This molecule is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).",CHEMBL574699,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],COP(=S)(OC)SCn1nnc2ccccc2c1=O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,CJJOSEISRRTUQB-UHFFFAOYSA-N,2268.0,"This molecule is an organophosphorous pesticide that was used on many crops, especially apples, pears, cherries, peaches, almonds, and cotton. Many of its former uses have been cancelled by the EPA, and its few remaining uses are currently in the process of being phased out. Guthion is a synthetic substance, it does not occur naturally. Pure guthion is a colorless to white odorless crystalline solid that melts at about 72-74ºC (162-165ºF). Technical-grade guthion is a cream to yellow-brown granular solid. Guthion is poorly soluble in water.",CHEMBL530115,,170745.0
+[C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],c1ccc(N=Nc2ccccc2)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMLAVOWQYNRWNQ-UHFFFAOYSA-N,2272.0,"This molecule appears as orange-red crystals or dark brown chunky solid. (NTP, 1992)",CHEMBL3184266,,
+[C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Branch1][C][N][N][Ring2][Ring2][#Branch2],CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,0.0,,0.0,,,,,1.0,,,,,ZKFQEACEUNWPMT-UHFFFAOYSA-N,65948.0,This molecule is an isopropyl ester.,CHEMBL1275868,,
+[N-1][=N+1][=N-1],[N-]=[N+]=[N-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IVRMZWNICZWHMI-UHFFFAOYSA-N,33558.0,This molecule is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide.,CHEMBL79455,,128569.0
+[C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N][=N+1][=N-1][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O],Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HBOMLICNUCNMMY-XLPZGREQSA-N,35370.0,"This molecule is a slightly off-white odorless powdery solid. (NTP, 1992)",CHEMBL129,,
+[C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],C/C(=C\c1ccccc1)[N+](=O)[O-],0.0,,0.0,,,0.0,,,,1.0,1.0,,WGSVFWFSJDAYBM-BQYQJAHWSA-N,11819349.0,"cid is 11819349,compound_name is [(E)-2-nitro(211C)prop-1-enyl]benzene,cid_paras is 11819349,Molecular_Weight is 162.17,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 162.0747611,Monoisotopic_Mass is 162.0747611,Topological_Polar_Surface_Area is 45.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 187,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188060,,406579.0
+[C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCCCN(CCO)CCO,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GVNHOISKXMSMPX-UHFFFAOYSA-N,,,CHEMBL3181802,,
+[N][#C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],N#CCc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VJARIBGMDPJLCL-UHFFFAOYSA-N,,,CHEMBL3183818,,
+[C][=C][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],C=C1CC[C@H]2C[C@@H]1C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WTARULDDTDQWMU-IUCAKERBSA-N,440967.0,"This molecule is the (1S,5S)-enantiomer of beta-pinene. It is an enantiomer of a (+)-beta-pinene.",CHEMBL3184774,,
+[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DULCUDSUACXJJC-UHFFFAOYSA-N,7590.0,This molecule is a member of benzenes.,CHEMBL3183476,,
+[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Cl],Cc1cc(O)c(C(C)C)cc1Cl,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,,KFZXVMNBUMVKLN-UHFFFAOYSA-N,,,CHEMBL1441646,,
+[O][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],O=c1[nH]c2ccc(Cl)cc2o1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MATCZHXABVLZIE-UHFFFAOYSA-N,,,CHEMBL1989517,,
+[C][C][C][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][=C][Ring2][Ring1][#Branch2],CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SHAJOALCPZUGLR-UHFFFAOYSA-N,,,CHEMBL2105183,,
+[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C],CC(C)CCC(=O)CCC(C)C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JQCWLRHNAHIIGW-UHFFFAOYSA-N,,,CHEMBL3185879,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)COc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LCPDWSOZIOUXRV-UHFFFAOYSA-N,19188.0,"This molecule appears as light tan powder or white solid. (NTP, 1992)",CHEMBL173521,,
+[C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2nccnc2c1,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSCHRSMBECNVNS-UHFFFAOYSA-N,7045.0,"These molecules is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a naphthyridine.",CHEMBL39444,,
+[O][=C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],O=C1CCN(c2ccccc2)N1,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,CMCWWLVWPDLCRM-UHFFFAOYSA-N,,,CHEMBL7660,,886.0
+[C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,0.0,,1.0,0.0,,,,1.0,0.0,0.0,1.0,1.0,CIEYTVIYYGTCCI-UHFFFAOYSA-N,,,CHEMBL15193,,5560.0
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],O=C1c2ccccc2Cc2ccccc21,,0.0,,,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,RJGDLRCDCYRQOQ-UHFFFAOYSA-N,7018.0,"This molecule is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.",CHEMBL124440,,74027.0
+[C][#C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N],C#CCOc1ccc2c(C)cc(=O)oc2c1,1.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,0.0,NTNZDKLXIBVSQQ-UHFFFAOYSA-N,,,CHEMBL1377940,,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Br],Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHPZZZZLAQGTHT-UHFFFAOYSA-N,54158.0,This molecule is an amino acid amide.,CHEMBL1605443,,
+[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC/C=C\CCOC(=O)c1ccccc1O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IEPWIPZLLIOZLU-ARJAWSKDSA-N,5371102.0,This molecule is a benzoate ester.,CHEMBL1897308,,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C],CC(=O)OCC(C)C,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJRQTCIYDGXPES-UHFFFAOYSA-N,8038.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 64 °F. Less dense than water (6.2 lb / gal) and insoluble in water. Vapors are heavier than air., This molecule is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to an isobutanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Psidium guajava, Zanthoxylum schinifolium, and other organisms with data available.",CHEMBL46999,,
+[C][C][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O],CC(C)(O)CCC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZWNMRZQYWRLGMM-UHFFFAOYSA-N,10558825.0,"cid is 10558825,compound_name is 2,5-di((114C)methyl)(1,6-14C2)hexane-2,5-diol,cid_paras is 10558825,Molecular_Weight is 154.20,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 154.1436478,Monoisotopic_Mass is 154.1436478,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 91.8,Isotope_Atom_Count is 4,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1476371,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCCCCCCCCCCCCC(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AXISYYRBXTVTFY-UHFFFAOYSA-N,8042.0,This molecule is a fatty acid ester.,CHEMBL207602,,
+[C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CC(=O)OC1CCCCC1C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FINOAUDUYKVGDS-UHFFFAOYSA-N,,,CHEMBL3185907,,
+[C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0.0,,1.0,,0.0,0.0,0.0,1.0,1.0,1.0,1.0,0.0,VHOGYURTWQBHIL-UHFFFAOYSA-N,3899.0,This molecule is an immunomodulatory agent used in the therapy of rheumatoid arthritis and psoriatic arthritis. This molecule therapy is associated with frequent elevations in serum aminotransferase levels and with rare instances of clinically apparent acute liver injury which can be severe and even fatal.,CHEMBL960,,
+[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MJIHNNLFOKEZEW-UHFFFAOYSA-N,3883.0,"This molecule is a proton pump inhibitor (PPI) and a potent inhibitor of gastric acidity which is widely used in the therapy of gastroesophageal reflux and peptic ulcer disease. Dexlansoprazole is an isomer of lansoprazole that has a similar spectrum of activity and toxicities. This molecule therapy is associated with a low rate of transient and asymptomatic serum aminotransferase elevations and is a reported, but very rare cause of clinically apparent liver injury.",CHEMBL480,,
+[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QYIXCDOBOSTCEI-KKFSNPNRSA-N,91465.0,This molecule is a cholestanoid.,CHEMBL1998721,,
+[C][=C][C@][Branch1][C][C][C][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C][S][C][C][N][Branch1][Ring1][C][C][C][C][C@][Branch1][C][C][C][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][#C][O],C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UURAUHCOJAIIRQ-OTIUGTKVSA-N,443604.0,"This molecule is a carboxylic ester, a carbotricyclic compound and a cyclic ketone.",CHEMBL1333965,,
+[C][O][/N][=C][Branch2][Ring2][=N][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=C][C][S][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZBHXIWJRIFEVQY-IHMPYVIRSA-N,6328657.0,"This molecule is a third generation cephalosporin antibiotic, first described in 1987, and now used in veterinary medicine. It is marketed by pharmaceutical company Zoetis as Excenel, and is the active ingredient in that company's Specramast LC (lactating cow formula) product. It is resistant to hydrolysis by beta-lactamase, and has activity against both Gram-positive and Gram-negative bacteria. E. coli strains resistant to ceftiofur have been reported. The metabolite desfurolyceftiofur also has antibiotic activity, consequently the two compounds are measured together to monitor for antibiotic activity in the milk.",CHEMBL222913,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,,,,,,,,0.0,,,,,HZLCGUXUOFWCCN-UHFFFAOYSA-N,12629.0,This molecule is a natural product found in Ischnoderma benzoinum with data available.,CHEMBL78764,,44243.0
+[N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],NC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LCQLHJZYVOQKHU-VKHMYHEASA-N,121396.0,"This molecule is a urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acyl-L-glutamic acid and a member of ureas.",CHEMBL1201780,,
+[O][=C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P],O=C1CC[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UGSLDMJXBQKDCT-WOPDTQHZSA-N,,,CHEMBL3188029,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CC(=O)Nc1ccc(OC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UJAOSPFULOFZRR-UHFFFAOYSA-N,,,CHEMBL2106185,,
+[C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CCCCN1CCCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YQKAVWCGQQXBGW-UHFFFAOYSA-N,10782.0,This molecule is a benzoate ester.,CHEMBL127865,,75574.0
+[O][=C][C][=Branch1][=Branch2][=C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][N][=C][C][=C][C][=C][S][Ring1][Branch1],O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,0.0,0.0,1.0,,1.0,,0.0,,1.0,,,0.0,KHXBULXCCPIELT-UHFFFAOYSA-N,,,CHEMBL2354531,,
+[C][=Branch1][#Branch2][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(=Cc1ccncc1)c1ccccc1,0.0,0.0,1.0,1.0,1.0,0.0,0.0,,1.0,,1.0,0.0,QKHRGPYNTXRMSL-UHFFFAOYSA-N,12429368.0,"cid is 12429368,compound_name is cis-4-Styrylpyridine,cid_paras is 12429368,Molecular_Weight is 181.23,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 181.089149355,Monoisotopic_Mass is 181.089149355,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 174,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182986,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][N][C][C][C][C][Ring1][Branch1],c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,0.0,KJKJUXGEMYCCJN-UHFFFAOYSA-N,10646.0,This molecule is a member of phenothiazines.,CHEMBL1887666,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.0,,1.0,,,0.0,0.0,,0.0,,1.0,0.0,BEECRKDUIIQEBI-UHFFFAOYSA-N,21798.0,"CID is 21798,compound_name is Anilamate,cid_paras is 21798,Molecular_Weight is 270.28,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 270.10044231,Monoisotopic_Mass is 270.10044231,Topological_Polar_Surface_Area is 67.4,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 340.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1553945,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][P][Ring1][#Branch1],CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,0.0,BUDBHJPMAKXMLD-UHFFFAOYSA-N,,,CHEMBL1370602,,253484.0
+[O][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Ring1][N],OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QMSJBEPHXPSJPT-UHFFFAOYSA-N,71839.0,"CID is 71839,compound_name is Penthrichloral,cid_paras is 71839,Molecular_Weight is 265.5,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 263.972292,Monoisotopic_Mass is 263.972292,Topological_Polar_Surface_Area is 58.9,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 180.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2103943,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCC(=O)N(C)CC(=O)O,0.0,0.0,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,,BACYUWVYYTXETD-UHFFFAOYSA-N,7348.0,This molecule is a N-acyl-amino acid.,CHEMBL1907464,,
+[O][N][=C][C][=N][O],ON=CC=NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LJHFIVQEAFAURQ-UHFFFAOYSA-N,135495951.0,This molecule is an aldoxime obtained by formal condensation of glyoxal with two molar equivalents of hydroxylamine. It is functionally related to a glyoxal.,CHEMBL3185538,,
+[C][C][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O],CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,0.0,,0.0,1.0,,0.0,,,0.0,0.0,,0.0,GOCUAJYOYBLQRH-UHFFFAOYSA-N,50895.0,"This molecule is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. It is a member of pyridines, an aromatic ether, a monocarboxylic acid, an organofluorine compound and an organochlorine compound.",CHEMBL223593,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][O][Ring1][=Branch2],CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,MRKXXRUHPFFURP-UHFFFAOYSA-M,,,,CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1,
+[C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=N][Ring2][Ring1][Branch1],CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,DGFVZQGXKQCQGK-UHFFFAOYSA-N,,,CHEMBL3184675,,
+[C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=C][O][C@@H1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,0.0,0.0,1.0,,,0.0,,,0.0,0.0,,0.0,BDNFQGRSKSQXRI-XMMPIXPASA-N,3086618.0,This molecule is a diarylmethane.,CHEMBL27507,,
+[C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,,0.0,ZIWFCOIGUNPHPM-HKUYNNGSSA-N,9821217.0,"This molecule is developed by Pfizer to treat depression, emesis, and inflammatory diseases including asthma and irritable bowel syndrome.",CHEMBL319118,,
+[C][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C@][Branch1][Ring1][C][#N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][P],CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12,0.0,0.0,0.0,,0.0,,1.0,1.0,,0.0,,1.0,PRUGWHGQBHEDAX-QXONSOMPSA-N,,,CHEMBL3187161,,
+[O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@H](O)[C@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,GVDRRZOORHCTAN-MJUUVYJYSA-N,6451325.0,This molecule is an indolecarboxamide.,CHEMBL2104888,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][=C][C][C][C][C][C][N][Ring1][#Branch1][C][Ring1][N],Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,WTPSHLVHJOJDIF-UHFFFAOYSA-N,,,CHEMBL3301813,,
+[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][O][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C@H1][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JMBYBVLCYODBJQ-HFMPRLQTSA-N,,,CHEMBL318859,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCCCCn1cc[n+](C)c1,0.0,,0.0,1.0,,,,1.0,,,,,DCLKMMFVIGOXQN-UHFFFAOYSA-N,,,CHEMBL1198106,,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCCc1ccc(N)cc1,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,DGFTWBUZRHAHTH-UHFFFAOYSA-N,,,CHEMBL1864389,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,YTRMTPPVNRALON-UHFFFAOYSA-N,8593.0,This molecule is a member of quinolines.,CHEMBL348000,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Cc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUNUTBJJKQIVSY-UHFFFAOYSA-N,7254.0,"This molecule is a clear colorless liquid. (NTP, 1992)",,Cc1ccc(Cl)cc1Cl,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CC(C)(C)c1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KDVYCTOWXSLNNI-UHFFFAOYSA-N,7403.0,This molecule is an alkylbenzene.,CHEMBL93746,,
+[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CO[Si](OC)(OC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZNOCGWVLWPVKAO-UHFFFAOYSA-N,,,CHEMBL1903982,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,DOOTYTYQINUNNV-UHFFFAOYSA-N,6506.0,This molecule is a carbonyl compound.,CHEMBL464988,,
+[C][C][C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCCCc1ccc(N)cc1,0.0,0.0,,,1.0,0.0,,,0.0,0.0,,0.0,OVEMTTZEBOCJDV-UHFFFAOYSA-N,,,CHEMBL3189026,,
+[O][=C][Branch1][C][O][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O],O=C(O)C1C2CCC(O2)C1C(=O)O,0.0,,1.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,GXEKYRXVRROBEV-UHFFFAOYSA-N,3225.0,This molecule is in the form of colorless crystals. Non corrosive. Used as a selective herbicide.,CHEMBL8080,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,RIZMRRKBZQXFOY-UHFFFAOYSA-N,3286.0,"This molecule is an organophosphate pesticide. Pure ethion is a clear to yellowish liquid with an unpleasant sulfur-like smell. It does not occur naturally in the environment. This molecule is used in agriculture, mainly to control insects on citrus trees, but also on cotton, fruit and nut trees, and some vegetables. It may also be used on lawns and turf grasses, but it is not used in the home for pest control.",CHEMBL1713417,,
+[C][C][O][C][C][O],CCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZNQVEEAIQZEUHB-UHFFFAOYSA-N,8076.0,"This molecule appears as a clear colorless liquid. Flash point of 120 °F. Less dense than water. Its vapors are heavier than air., This molecule is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a primary alcohol and a glycol ether. It is functionally related to an ethylene glycol., This molecule is a natural product found in Solanum lycopersicum and Nicotiana tabacum with data available., This molecule is a diluent in colour additive mixtures for marking food. This molecule, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. It is a clear, colorless, nearly odorless liquid that is miscible with water, ethanol, diethyl ether, acetone, and ethyl acetate. As with other glycol ethers, 2-ethoxyethanol has the useful property of being able to dissolve chemically diverse compounds. It will dissolve oils, resins, grease, waxes, nitrocellulose, and lacquers. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions. This molecule belongs to the family of Primary Alcohols. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).",CHEMBL119596,,
+[O][=P][Branch1][C][O][Branch1][C][O][C][C][Cl],O=P(O)(O)CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UDPGUMQDCGORJQ-UHFFFAOYSA-N,27982.0,This molecule is a phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has a role as a plant growth regulator.,CHEMBL1895474,,
+[O][=P][Branch1][Branch1][O][C][C][Cl][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl],O=P(OCCCl)(OCCCl)OCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HQUQLFOMPYWACS-UHFFFAOYSA-N,8295.0,"This molecule is an odorless clear liquid. Neutral pH. (NTP, 1992)",CHEMBL1413786,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][N][O][C][C][Branch1][Ring1][C][C][C][C][C][C][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTVWRXDRKAHEAD-UHFFFAOYSA-N,6537.0,"This molecule is a clear colorless to pale yellow liquid with a slight sharp odor. (NTP, 1992)",CHEMBL1562290,,
+[O][=C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1],O=Cc1ccc(CO)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOEGNKMFWQHSLB-UHFFFAOYSA-N,237332.0,"This molecule is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol., This molecule has been used in trials studying the treatment and prevention of Hypoxia, Anemia, Sickle Cell, and Sickle Cell Disease., This molecule is a natural product found in Prunus mume, Tussilago farfara, and other organisms with data available.",CHEMBL185885,,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Ring1][#Branch2],O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,,0.0,1.0,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,OUGIDAPQYNCXRA-UHFFFAOYSA-N,2361.0,"This molecule is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an extended flavonoid, an organic heterotricyclic compound and a naphtho-gamma-pyrone.",CHEMBL26260,,
+[N][#C][C][Branch1][C][Cl][Cl],N#CC(Cl)Cl,,,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,STZZWJCGRKXEFF-UHFFFAOYSA-N,18177.0,This molecule is a clear liquid.,CHEMBL1485360,,
+[O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1cc(O)c(Cl)cc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,,GRLQBYQELUWBIO-UHFFFAOYSA-N,11994990.0,"cid is 11994990,compound_name is 4,6-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-diol,cid_paras is 11994990,Molecular_Weight is 184.95,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 183.9789638,Monoisotopic_Mass is 183.9789638,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 108,Isotope_Atom_Count is 6,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2332783,,
+[N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],NC(=O)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WCGGWVOVFQNRRS-UHFFFAOYSA-N,,,CHEMBL156653,,
+[C][C][Branch1][C][Cl][C][Branch1][C][C][Cl],CC(Cl)C(C)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RMISVOPUIFJTEO-UHFFFAOYSA-N,6432415.0,"cid is 6432415,compound_name is Butane, 2,3-dichloro-, meso-,cid_paras is 6432415,Molecular_Weight is 127.01,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 1,Exact_Mass is 126.0003056,Monoisotopic_Mass is 126.0003056,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 30.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL346986,,
+[C][Si][Branch1][C][C][Branch1][Branch1][C][C][C][N][O][Si][Branch1][C][C][Branch1][C][C][C][C][C][N],C[Si](C)(CCCN)O[Si](C)(C)CCCN,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GPXCORHXFPYJEH-UHFFFAOYSA-N,,,CHEMBL3183692,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C],COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MJHNUUNSCNRGJE-UHFFFAOYSA-N,17159.0,"CID is 17159,compound_name is Trimethyl trimellitate,cid_paras is 17159,Molecular_Weight is 252.22,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 252.0633881,Monoisotopic_Mass is 252.0633881,Topological_Polar_Surface_Area is 78.9,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 338.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Whitesolid;[MSDSonline],Boiling_Point is 194°Cat12mmHg,Melting_Point is -13°C,Density is 1.261",CHEMBL3183850,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][O],C=CC(=O)OCCCCO,0.0,0.0,0.0,,0.0,,0.0,1.0,0.0,,0.0,0.0,NDWUBGAGUCISDV-UHFFFAOYSA-N,,,CHEMBL3189040,,
+[C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][O][AlH3][Branch1][Branch2][O][C][Branch1][C][C][C][C][O][C][Branch1][C][C][C][C],CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FNZMQCYGPHUYMI-OAWHIZORSA-M,,,CHEMBL3188955,,
+[O][=C][N][Branch1][Ring2][C][C][O][C][C][O],O=CN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AGQSGSYOSSBGLI-UHFFFAOYSA-N,91333.0,"CID is 91333,compound_name is N,N-Bis(2-hydroxyethyl)formamide,cid_paras is 91333,Molecular_Weight is 133.15,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 133.07389321,Monoisotopic_Mass is 133.07389321,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 70.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187766,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C],C=CC(=O)OCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ANISOHQJBAQUQP-UHFFFAOYSA-N,,,,C=CC(=O)OCCCCCCCC,
+[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],On1nnc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ASOKPJOREAFHNY-UHFFFAOYSA-N,75771.0,This molecule is a member of benzotriazoles.,CHEMBL1389920,,
+[O][=C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1],O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PHLBKPHSAVXXEF-UHFFFAOYSA-N,5533.0,"This molecule is a serotoninergic modulating antidepressant that is used in therapy of depression, aggressive behavior and panic disorder. This molecule therapy can be associated with transient, usually asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL621,,
+[O][=C][Branch2][Ring2][Branch1][C][O][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I],O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JXMIBUGMYLQZGO-UHFFFAOYSA-N,3740.0,This molecule is an organic molecular entity.,CHEMBL1651905,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch2][#Branch1][=Branch2][C][=C][C][Branch2][Branch1][=Branch2][C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][Ring2][Ring1][N][=C][C][=C][Ring2][Ring2][Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][=C][Ring2][Branch1][#Branch2],O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RYWCQJDEHXJHRI-XJMXIVSISA-N,,,CHEMBL1215923,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,GYHCTFXIZSNGJT-UHFFFAOYSA-N,216237.0,"This molecule is a vasopressin 2 receptor antagonist which is used for short term treatment of severe hyponatremia in patients with heart failure, cirrhosis or syndrome of inappropriate secretion of antidiuretic hormone (SIADH). It has been used experimentally to prevention progression of disease in autosomal dominant polycystic kidney disease (ADPKD). This molecule recently has been implicated in causing serum aminotransferase elevations as well as clinically apparent acute liver injury during long term use.",CHEMBL344159,,82375.0
+[C][N+1][Branch2][Ring1][=N][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][C][C][C][C][C][Ring2][Ring1][Branch2],C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZAHRIYYSZDPIS-UHFFFAOYSA-N,,,CHEMBL2110831,,
+[O][=C][Branch1][N][C][C][C][C][C][C][C][C][C][#C][I][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCCCCCCCC#CI)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,YXYXRFVXKCHITA-UHFFFAOYSA-N,4783.0,This molecule is a benzoate ester and a member of phenols.,CHEMBL2106908,,
+[O][=P][Branch1][C][O][Branch1][C][O][C][Branch1][C][O][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O],O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VMMKGHQPQIEGSQ-UHFFFAOYSA-N,,,CHEMBL319144,,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch2],O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PMBLXLOXUGVTGB-UHFFFAOYSA-N,198752.0,This molecule is a selective acetylcholine (ACh) esterase inhibitor under investigation as a drug for Alzheimer's disease (AD) treatment.,CHEMBL75013,,
+[C][C][C][C][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S],CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JQMCLLAJJLVYOC-UHFFFAOYSA-O,,,,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1,
+[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][Ring1][=C],CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FRIZVHMAECRUBR-UHFFFAOYSA-N,10251042.0,"This molecule is under investigation in clinical trial NCT01590277 (Ability of Partial Inverse Agonist, This molecule, to Block Ethanol Effects in Humans).",CHEMBL2110679,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N],Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YYGZCHLVUTUNGZ-UHFFFAOYSA-N,,,CHEMBL2365766,,
+[C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P],CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,SQUNAWUMZGQQJD-UHFFFAOYSA-N,3236.0,This molecule is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone.,CHEMBL1902981,,
+[2H][C][Branch1][C][2H][Branch1][C][2H][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[2H][C][Branch1][C][2H][Branch1][C][2H][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PFOGAAASMPKKSJ-UQDMVOOXSA-N,,,,[H]C([H])([H])C(N)Cc1ccccc1.[H]C([H])([H])C(N)Cc1ccccc1,
+[N][C][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N],NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,0.0,1.0,,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,WUWFMDMBOJLQIV-UHFFFAOYSA-N,5517.0,"This molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.",CHEMBL273348,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N],CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,0.0,1.0,0.0,0.0,,1.0,,1.0,0.0,0.0,1.0,1.0,HYPPXZBJBPSRLK-UHFFFAOYSA-N,13505.0,This molecule is synthetic opioid that primarily affects opiate receptors in the intestine and is used to treat diarrhea. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL1201294,,
+[C][#C][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],C#CCN[C@@H]1CCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUOKEQAAGRXIBM-GFCCVEGCSA-N,3052776.0,"This molecule is an inhibitor of monamine oxidase used as adjunctive therapy in combination with levodopa and carbidopa in the management of Parkinson’s disease. This molecule has been associated with a low rate of serum enzyme elevations during treatment, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL887,,
+[N][C][C][=C][N][Branch2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][=Ring1][P],Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,SDUQYLNIPVEERB-QPPQHZFASA-N,60750.0,"This molecule is a cytosine analogue and intravenously administered antineoplastic agent used in the therapy of several forms of advanced, pancreatic, lung, breast, ovarian and bladder cancer. This molecule is associated with a high rate of transient serum enzyme elevations during therapy but is a very rare cause of acute, clinically apparent liver injury.",CHEMBL888,,
+[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Ring2][Ring1][Ring1],Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0.0,0.0,,,,0.0,0.0,,1.0,0.0,,0.0,DDLIGBOFAVUZHB-UHFFFAOYSA-N,4192.0,This molecule is an intravenously administered benzodiazepine used as an anesthetic for conscious sedation for minor procedures and as an adjunct for general anesthesia. This molecule has not been associated with serum aminotransferase elevations during therapy and has not been linked to cases of clinically apparent liver injury.,CHEMBL655,,
+[C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][=C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C],C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UIQMVEYFGZJHCZ-SSTWWWIQSA-N,5284595.0,This molecule is a morphinane alkaloid.,CHEMBL415284,,
+[O][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RZWPJFMNFATBEG-UHFFFAOYSA-N,20674.0,This molecule is a diarylmethane.,CHEMBL1722893,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,0.0,0.0,1.0,,,,,,0.0,,,0.0,WNTYBHLDCKXEOT-UHFFFAOYSA-N,17676.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine and a N-(2-hydroxyethyl)piperazine. It is functionally related to a 10H-phenothiazine.",CHEMBL1085,,
+[C][N][Branch1][C][C][C],CN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GETQZCLCWQTVFV-UHFFFAOYSA-N,1146.0,"This molecule appears as a colorless gas with a fishlike odor at low concentrations changing to ammonia-like odor at higher concentrations. Shipped as a liquid under its own vapor pressure. Contact with the unconfined liquid can cause frostbite from evaporative cooling or chemical type burns. The gasis corrosive and dissolves in water to form flammable, corrosive solutions. Gas is an asphyxiate by the displacement of air. Produces toxic oxides of nitrogen during combustion. Prolonged exposure to heat can cause the containers to rupture violently and rocket. Long-term inhalation of low concentrations or short -term inhalation of high concentrations has adverse health effects.",CHEMBL439723,,
+[C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],CCCC(=O)c1cc(O)c(O)cc1O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,SRUQARLMFOLRDN-UHFFFAOYSA-N,15008.0,This molecule is an aromatic ketone.,CHEMBL1531716,,294704.0
+[O][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S][Ring1][N],Oc1cccc2cc3cccc(O)c3c(O)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,YUTJCNNFTOIOGT-UHFFFAOYSA-N,10187.0,"This molecule appears as odorless yellow leaflets or needles; yellow powder. Tasteless. Filtrate from water suspension is neutral to litmus. When exposed to air, alkaline solutions turn red and lose their fluorescence. (NTP, 1992)",CHEMBL1579066,,306684.0
+[C][C][=C][Branch1][C][Cl][Cl],CC=C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,ZAIDIVBQUMFXEC-UHFFFAOYSA-N,11245.0,This molecule is a colorless liquids. Insoluble in water. Used as soil fumigants and in organic synthesis.,CHEMBL1595845,,310883.0
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O],O=C(O)c1ccc2c(c1)C(=O)OC2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SRPWOOOHEPICQU-UHFFFAOYSA-N,11089.0,"Crystals or off-white flakes. (NTP, 1992)",CHEMBL2137687,,
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C],CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,,,,,,,,0.0,,0.0,,,ACEWLPOYLGNNHV-UHFFFAOYSA-N,3673.0,This molecule is an organic molecular entity.,CHEMBL2106254,,
+[C][=C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2],C1=CC2C3C=CC(C3)C2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HECLRDQVFMWTQS-UHFFFAOYSA-N,6492.0,"This molecule appears as a liquid with an acrid odor. Flash point 90 °F. The vapors are irritating to the eyes and respiratory system. Subject to polymerization if subjected to heat for prolonged periods or if contaminated. If the polymerization takes place inside a container, the container may violently rupture. Insoluble in water. Density 8.2 lb / gal. Used in paints, varnishes, as an intermediate in insecticides, as a flame retardant in plastics.",CHEMBL1570502,,
+[O][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1],O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,1.0,0.0,VOWAEIGWURALJQ-UHFFFAOYSA-N,6777.0,"This molecule is a white granular solid with an aromatic odor. Water insoluble. (NTP, 1992)",CHEMBL3185893,,
+[C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2],CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DTGKSKDOIYIVQL-QXFUBDJGSA-N,1201518.0,This molecule is a borneol. It is an enantiomer of a (+)-borneol.,CHEMBL3186705,,
+[C][=C][C][Branch1][C][N][=O],C=CC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HRPVXLWXLXDGHG-UHFFFAOYSA-N,6579.0,"This molecule is a colorless, odorless, crystalline solid that can react violently when melted. When it is heated, sharp fumes may be released.This molecule is used to make polyacrylamide, which is mainly used in treating waste water discharge from water treatment plants and industrial processes.In addition, acrylamide and polyacrylamides are used in the production of dyes and organic chemicals, contact lenses, cosmetics and toiletries, permanent-press fabrics, paper and textile production, pulp and paper production, ore processing, sugar refining, and as a chemical grouting agent and soil stabilizer for the construction of tunnels, sewers, wells and reservoirs.This molecule is formed in foods that are rich in carbohydrates when they are fried, grilled, or baked.",CHEMBL348107,,93926.0
+[C][=C][C][Branch1][Ring2][O][C][C][O][C][C],C=CC(OCC)OCC,,0.0,,,,0.0,0.0,,0.0,0.0,,0.0,MCIPQLOKVXSHTD-UHFFFAOYSA-N,62477.0,This molecule appears as a colorless liquid with an agreeable odor. Very volatile. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.,CHEMBL3182978,,
+[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUFNQYOELLVIPL-UHFFFAOYSA-N,44073.0,"This molecule is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, an organochlorine compound, an organofluorine compound, an aromatic ether, a monocarboxylic acid and a C-nitro compound.",CHEMBL222440,,
+[C][=C][C][=O],C=CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,HGINCPLSRVDWNT-UHFFFAOYSA-N,7847.0,"This molecule is a colorless or yellow liquid with a disagreeable odor. It dissolves in water very easily and quickly changes to a vapor when heated. It also burns easily. Small amounts of acrolein can be formed and can enter the air when trees, tobacco, other plants, gasoline, and oil are burned. This molecule is used as a pesticide to control algae, weeds, bacteria, and mollusks. It is also used to make other chemicals.",CHEMBL721,,12179.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],CC(=O)Nc1ccc(CC(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MROJXXOCABQVEF-UHFFFAOYSA-N,2018.0,This molecule is an anilide and a member of acetamides.,CHEMBL1885632,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O],CC(=O)N[C@@H](CS)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PWKSKIMOESPYIA-BYPYZUCNSA-N,12035.0,This molecule is a modified amino acid that is used as an antidote for acetaminophen overdose to prevent hepatic injury. Acetylcysteine is a hepatoprotective agent and has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL600,,
+[C][=C][C][#N],C=CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NLHHRLWOUZZQLW-UHFFFAOYSA-N,7855.0,"This molecule is a colorless, liquid, man-made chemical with a sharp, onion- or garlic-like odor. It can be dissolved in water and evaporates quickly. This molecule is used to make other chemicals such as plastics, synthetic rubber, and acrylic fibers. A mixture of acrylonitrile and carbon tetrachloride was used as a pesticide in the past; however, all pesticide uses have stopped.",CHEMBL445612,,
+[C][=C][C][=C][Branch1][O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],c1ccc(NNc2ccccc2)cc1,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBQZXXMEJHZYMB-UHFFFAOYSA-N,31222.0,"This molecule is a white solid. There is no information on what it smells like or whether it will burn. It does not dissolve easily in water, but when placed in water, it rapidly breaks down into other chemicals. These include the toxic chemicals benzidine and azobenzene. It does not evaporate easily but may be released to air when attached to dust particles. This molecule is a man-made chemical that was used in the past to make benzidine which was used to make various fabric dyes. Benzidine dyes are no longer used in the United States, but may still be used in other countries. The only current use of 1,2-diphenylhydrazine in the United States is in the production of medicines to treat inflammation and a type of arthritis.",CHEMBL558459,,199562.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZUFKLXOESDKRF-UHFFFAOYSA-N,3639.0,"Crystals or white powder. (NTP, 1992), This molecule is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound., This molecule is the most commonly prescribed thiazide diuretic. It is indicated to treat edema and hypertension. This molecule use is common but declining in favour of angiotensin converting enzyme inhibitors. Many combination products are available containing hydrochlorothiazide and angiotensin converting enzyme inhibitors or angiotensin II receptor blockers.  This molecule was granted FDA approval on 12 February 1959., This molecule is a Thiazide Diuretic. The physiologic effect of hydrochlorothiazide is by means of Increased Diuresis., This molecule is a short acting thiazide diuretic. This molecule (HCTZ) is widely used to treat hypertension and edema. This agent's metabolite appears to preferentially bind to and accumulate in red blood cells. This agent is primarily excreted by the kidneys., A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It has been used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism.",CHEMBL435,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JYGXADMDTFJGBT-VWUMJDOOSA-N,5754.0,"This molecule is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. This molecule is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the ""stress hormone"" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses. It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane.",CHEMBL389621,,
+[O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],Oc1ccc(OCc2ccccc2)cc1,0.0,0.0,,,1.0,1.0,,1.0,1.0,0.0,1.0,1.0,VYQNWZOUAUKGHI-UHFFFAOYSA-N,7638.0,"This molecule is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor, a dermatologic drug and an allergen. It is functionally related to a hydroquinone.",CHEMBL1388,,
+[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Oc1ccc(O)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,785.0,"This molecule appears as light colored crystals or solutions. May irritate the skin, eyes and mucous membranes. Mildly toxic by ingestion or skin absorption., This molecule is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones., This molecule is a topical lightening product found in  OTC products, and is used to correct skin discoloration associated with disorders of hyperpigmentation including melasma, post-inflammatory hyperpigmention, sunspots, and freckles. It can be used alone, but is more frequently found in combination with other agents such as alpha-hydroxy acids, corticosteroids, retinoids, or sunscreen.    This molecule has come under scrutiny due to several complications associated with its use, including dermal irritation, exogenous onchronosis, and carginogenicity. As a result of these concerns, hydroquinone has been banned in the EU and UK., This molecule is a Melanin Synthesis Inhibitor. The mechanism of action of hydroquinone is as a Melanin Synthesis Inhibitor. The physiologic effect of hydroquinone is by means of Depigmenting Activity., This molecule is used as a developing agent in photography and as an antioxidant in rubber and food. Tinnitus (ringing in the ears), dizziness, headache, nausea, vomiting, dyspnea, erosion of the gastric mucosa, edema of internal organs, cyanosis, convulsions, delirium, and collapse may result from the ingestion of a large amount of hydroquinone in humans. This molecule is also a skin irritant in humans. Chronic (long-term) occupational exposure to hydroquinone dust can result in eye irritation, corneal effects, and impaired vision. No information is available on the reproductive, developmental, or carcinogenic effects of hydroquinone in humans. There was some evidence of carcinogenic activity in orally-exposed rodents. Increased skin tumor incidence has been reported in mice treated dermally. EPA has not classified hydroquinone for carcinogenicity., This molecule is produced as an inhibitor, an antioxidant, and an intermediate in the synthesis of dyes, motor fuels, and oils; in photographic processing; and naturally in certain plant species, This molecule is a phenol derivative with antioxidant properties that can cause toxicity in several organs, notably the kidney. Used as a topical treatment for skin hyperpigmentation and in various cosmetic products, it is metabolized mainly to glutathione conjugates and forms mutagenic DNA adducts in in-vitro systems. (NCI04), This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Spiranthes sinensis, Podocarpus salignus, and other organisms with data available., This molecule is an aromatic organic compound which is a type of phenol. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin containing foods, cigarette smoking, and the use of some over-the-counter medicines. In human medicine, hydroquinone is used as a topical application in skin whitening to reduce the color of skin. In 2006, the United States Food and Drug Administration revoked its previous approval of hydroquinone and proposed a ban on all over-the-counter preparations. The FDA stated that hydroquinone cannot be ruled out as a potential carcinogen. This conclusion was reached based on the extent of absorption in humans and the incidence of neoplasms in rats in several studies where adult rats were found to have increased rates of tumours, including thyroid follicular cell hyperplasias, anisokaryosis, mononuclear cell leukemia, hepatocellular adenomas and renal tubule cell adenomas. Numerous studies have revealed that hydroquinone can cause exogenous ochronosis, a disfiguring disease in which blue-black pigments are deposited onto the skin, if taken orally; however, skin preparations containing the ingredient are administered topically. The FDA has classified hydroquinone currently as a safe product, as currently used. (Wikipedia)",CHEMBL537,,
+[Zn+2],[Zn+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PTFCDOFLOPIGGS-UHFFFAOYSA-N,32051.0,"This molecule is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.",CHEMBL1236970,,
+[C][C][C@@H1][C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][Cl][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C],CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,KASDHRXLYQOAKZ-FZZXWKPASA-N,,,,CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,
+[C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCOCCOC(=O)C=Cc1ccc(OC)cc1,,,,,,,,,,0.0,,,CMDKPGRTAQVGFQ-UHFFFAOYSA-N,5373773.0,"This molecule is a viscous clear to pale yellow liquid. Insoluble in water. (NTP, 1992)",CHEMBL3560776,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=N][C][=N][Ring1][Branch1],CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PXMNMQRDXWABCY-UHFFFAOYSA-N,86102.0,"This molecule is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.",CHEMBL487186,,
+[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0.0,,0.0,,0.0,0.0,,,0.0,0.0,1.0,0.0,JZFPYUNJRRFVQU-UHFFFAOYSA-N,4488.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL63323,,
+[O][=N+1][Branch1][C][O-1][/N][=C][\N][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YWTYJOPNNQFBPC-UHFFFAOYSA-N,86287518.0,"This molecule is a neonicotinoid, which is a class of neuro-active insecticides modeled after nicotine. This molecule is a patented chemical, This molecule is manufactured by Bayer Cropscience (part of Bayer AG) and sold under trade names Kohinor, Admire, Advantage, Gaucho, Merit, Confidor, Hachikusan, Premise, Prothor, and Winner. It is marketed as pest control, seed treatment, an insecticide spray, termite control, flea control, and a systemic insecticide.",CHEMBL406819,,
+[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1],OC(c1ccccc1)(c1ccccc1)C1CCNCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMISODWVFHHWNR-UHFFFAOYSA-N,15723.0,This molecule is a diarylmethane.,CHEMBL127508,,75925.0
+[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKVLYVHULOWXTD-UHFFFAOYSA-N,5315.0,"This molecule is a member of 1,3-thiazoles. It is functionally related to a sulfathiazole.",CHEMBL1484857,,
+[C][=C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][=C],C=CCOC(=O)/C=C\C(=O)OCC=C,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,ZPOLOEWJWXZUSP-WAYWQWQTSA-N,,,CHEMBL3186659,,
+[N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PBCZLFBEBARBBI-UHFFFAOYSA-N,5319.0,"This molecule is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.",CHEMBL1243,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2],CC(C)c1cccc(C(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UNEATYXSUBPPKP-UHFFFAOYSA-N,7450.0,This molecule is an alkylbenzene.,CHEMBL31352,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][=Branch2],O=C(Cl)c1cccc(C(=O)Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDQSRULYDNDXQB-UHFFFAOYSA-N,,,CHEMBL1885739,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FJKROLUGYXJWQN-UHFFFAOYSA-N,135.0,This molecule is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate.,CHEMBL441343,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],Cc1ccc(C(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HFPZCAJZSCWRBC-UHFFFAOYSA-N,7463.0,"This molecule is a colorless liquid with a mild pleasant odor. Floats on water. (USCG, 1999)",CHEMBL442915,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][O][Ring2][Ring1][S],CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,,,,,,,,1.0,,1.0,,,BCFGMOOMADDAQU-UHFFFAOYSA-N,208908.0,This molecule is a small molecule inhibitor of several tyrosine kinase receptors involved in tumor cell growth that is used in the therapy of advanced breast cancer and other solid tumors. This molecule therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.,CHEMBL554,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O],O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,HUPFGZXOMWLGNK-UHFFFAOYSA-N,3059.0,"This molecule is a salicylic acid derivative that is used in the therapy of chronic arthritis and mild to moderate acute pain. This molecule has been linked mild, transient elevations in serum aminotransferase levels during therapy as well as to rare instances of idiosyncratic drug induced liver disease.",CHEMBL898,,
+[C][SiH1][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][SiH1][Branch1][C][C][C],C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MMAKNNYIZYDWTD-UHFFFAOYSA-N,,,CHEMBL3988891,,
+[C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O],C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,1.0,0.0,,,0.0,,,,0.0,1.0,1.0,WDJUZGPOPHTGOT-XUDUSOBPSA-N,441207.0,"This molecule appears as odorless white or pale buff microcrystalline powder. Used as a cardiotonic drug. (EPA, 1998)",CHEMBL254219,,
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(C(=O)O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DIWVBIXQCNRCFE-UHFFFAOYSA-N,107202.0,This molecule is a benzyl ether.,CHEMBL3182106,,
+[O][=C][Branch1][C][O][C][Branch1][C][Br][Br],O=C(O)C(Br)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,SIEILFNCEFEENQ-UHFFFAOYSA-N,12433.0,"These molecules is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. It has a role as a marine metabolite, an apoptosis inducer and a geroprotector. It is a monocarboxylic acid and a 2-bromocarboxylic acid. It is functionally related to an acetic acid.",CHEMBL449362,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][Ring1],COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,0.0,0.0,0.0,,1.0,,0.0,0.0,0.0,,1.0,,IAKOZHOLGAGEJT-UHFFFAOYSA-N,4115.0,"This molecule is a manufactured chemical that does not occur naturally in the environment. Pure methoxychlor is a pale-yellow powder with a slight fruity or musty odor. This molecule is used as an insecticide against flies, mosquitoes, cockroaches, chiggers, and a wide variety of other insects. It is used on agricultural crops and livestock, and in animal feed, barns, grain storage bins, home gardens, and on pets. This molecule is also known as DMDT, Marlate®, or Metox®.",CHEMBL362919,,118727.0
+[C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],COc1cccc(O)c1O,0.0,,1.0,,0.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,LPYUENQFPVNPHY-UHFFFAOYSA-N,13622.0,This molecule is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It is functionally related to a pyrogallol.,CHEMBL1518159,,291154.0
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],COc1cc2c(cc1N)oc1ccccc12,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,SGQVWNYSHWQNOS-UHFFFAOYSA-N,,,CHEMBL3188571,,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,1.0,FBOZXECLQNJBKD-ZDUSSCGKSA-N,126941.0,"This molecule is an odorless yellow to orange-brown crystalline powder. (NTP, 1992)  It is a chemotherapy drug that interferes with DNA and RNA synthesis.",CHEMBL34259,,
+[C][N][C][=C][NH1][C][Ring1][Branch1][=S],Cn1cc[nH]c1=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,PMRYVIKBURPHAH-UHFFFAOYSA-N,1349907.0,"This molecule is an antithyroid medication which is now considered the first line agent for medical therapy of hyperthyroidism and Graves disease. This molecule has been linked to serum aminotransferase elevations during therapy as well as to a clinically apparent, idiosyncratic liver injury that is typically cholestatic and self-limited in course.",CHEMBL1515,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.0,,1.0,,1.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,YQNQNVDNTFHQSW-UHFFFAOYSA-N,41684.0,This molecule is an antimicrobial with activity against several parasitic worms and protozoa that is used predominantly in the United States in treatment of giardiasis and cryptosporidiosis. This molecule therapy has not been reported to cause serum aminotransferase elevations during therapy or clinically apparent liver injury.,CHEMBL1401,,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I],CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNOGSFBXBWBTIG-UHFFFAOYSA-N,6806.0,This molecule is an aminobenzoic acid.,CHEMBL1201327,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][Branch1],CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGJPXUAPXNRGGI-UHFFFAOYSA-N,4539.0,This molecule is a first generation fluoroquinolone that is typically used to treated urinary tract infections and prostatitis. This molecule has been linked to rare instances of acute hepatocellular injury.,CHEMBL9,,
+[C][C][=C][C][=O],CC=CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MLUCVPSAIODCQM-UHFFFAOYSA-N,20138.0,This molecule is a natural product found in Patrinia villosa with data available.,CHEMBL3561468,,
+[C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][/C][=Branch1][#C][=C][/C][=C][\C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][#Branch1][C][C][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,1.0,0.0,ILYCWAKSDCYMBB-OPCMSESCSA-N,5311071.0,"This molecule is a hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has a role as a bone density conservation agent. It is a vitamin D, a hydroxy seco-steroid and a seco-ergostane.",CHEMBL2356023,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,0.0,1.0,0.0,0.0,0.0,1.0,,,0.0,,1.0,1.0,IPAJDLMMTVZVPP-UHFFFAOYSA-N,73773.0,"This molecule appears as blue-green crystals or pale green powder. (NTP, 1992)",CHEMBL1369406,,253125.0
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,OJUZRFGUKHQNJX-UHFFFAOYSA-N,,,CHEMBL3187626,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Ring1],Cc1ccccc1OCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,KFUSXMDYOPXKKT-UHFFFAOYSA-N,16640.0,"This molecule is a clear light yellow liquid. (NTP, 1992)",CHEMBL1445408,,
+[C][C][Branch1][C][C][Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(OO)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,YQHLDYVWEZKEOX-UHFFFAOYSA-N,6629.0,"This molecule is a colorless to light yellow liquid with a sharp, irritating odor. Flash point 175 °F. Boils at 153 °C and at 100 °C at the reduced pressure of 8 mmHg. Slightly soluble in water and denser than water. Hence sinks in water. Readily soluble in alcohol, acetone, esters, hydrocarbons, chlorinated hydrocarbons. Toxic by inhalation and skin absorption. Used in production of acetone and phenol, as a polymerization catalyst, in redox systems.",CHEMBL1518369,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SAADBVWGJQAEFS-UHFFFAOYSA-N,3393.0,"This molecule is an orally available benzodiazepine used for therapy of insomnia. As with most benzodiazepines, flurazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from flurazepam has been reported, but is rare.",CHEMBL968,,
+[C][C][Branch2][Ring2][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][N][Branch1][C][C][C],CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,VWNWVCJGUMZDIU-UHFFFAOYSA-N,3089.0,This molecule is a member of phenothiazines.,CHEMBL346977,,
+[O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1],O=C([O-])P(=O)([O-])[O-],0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,ZJAOAACCNHFJAH-UHFFFAOYSA-K,3414.0,This molecule is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).,,O=C([O-])P(=O)([O-])[O-],
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AVKUERGKIZMTKX-NJBDSQKTSA-N,6249.0,"This molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-).",CHEMBL174,,
+[C][C][C][C][O][AlH3][Branch1][=Branch1][O][C][C][C][C][O][C][C][C][C],CCCCO[AlH3](OCCCC)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MYWQGROTKMBNKN-UHFFFAOYSA-N,,,CHEMBL3184196,,
+[C][=C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C=CS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NLVXSWCKKBEXTG-UHFFFAOYSA-M,,,,C=CS(=O)(=O)[O-],
+[C][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C],CN(C)CCOCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTEXIOINCJRBIO-UHFFFAOYSA-N,18204.0,"This molecule appears as a clear or yellow liquid. Bp: 188 °C. Toxic by inhalation, by skin absorption, ingestion, and eye contact.",CHEMBL1899933,,
+[C][=C][C][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=Branch2],C1=CCC2CC=CC2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,UFERIGCCDYCZLN-UHFFFAOYSA-N,62475.0,"CID is 62475,compound_name is 3a,4,7,7a-Tetrahydroindene,cid_paras is 62475,Molecular_Weight is 120.19,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 120.093900383,Monoisotopic_Mass is 120.093900383,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 153.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3188771,,
+[O][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Oc1cccc2cccnc12)c1ccccc1,0.0,0.0,,,,0.0,,1.0,0.0,1.0,,0.0,BHKPHCKISVSDGV-UHFFFAOYSA-N,6855.0,This molecule is a member of quinolines.,CHEMBL1170610,,223783.0
+[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][OH0],CC1(C)CC(O)CC(C)(C)N1[O],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UZFMOKQJFYMBGY-UHFFFAOYSA-N,137994.0,This molecule has been used in trials studying the treatment of Anal Cancer.,CHEMBL607023,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O],CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WUZNHSBFPPFULJ-UHFFFAOYSA-N,,,CHEMBL3182756,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,YMARZQAQMVYCKC-YFNKSVMNSA-N,,,CHEMBL364394,,
+[C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S],CCOc1ccc(C(=O)OCCN(CC)CC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OWWVHQUOYSPNNE-UHFFFAOYSA-N,7183.0,This molecule is a benzoate ester.,CHEMBL421669,,75522.0
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][S][N][Ring1][Branch1][C],COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZPUCINDJVBIVPJ-GBJTYRQASA-N,,,CHEMBL32363,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,15841.0
+[C][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C],CCCOC(=O)NCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZZLDXDUQPOXNW-UHFFFAOYSA-N,32490.0,"This molecule is a carbamate ester that is the propyl ester of 3-(dimethylamino)propylcarbamic acid. It is a systemic fungicide, used (normally as the hydrochloride salt) for the control of soil, root and leaf diseases caused by oomycetes, particularly Phytophthora and Pythium species. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound and a carbamate fungicide. It is functionally related to a propan-1-ol.",CHEMBL1907431,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MYYIMZRZXIQBGI-HVIRSNARSA-N,5876.0,This molecule is a fluorinated steroid.,CHEMBL1200774,,
+[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2],Nc1ccc(C(=O)[O-])c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WUBBRNOQWQTFEX-UHFFFAOYSA-M,54690315.0,"This molecule is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. It is a hydroxybenzoate and an aminobenzoate. It is functionally related to a salicylate. It is a conjugate base of a 4-aminosalicylic acid.",,Nc1ccc(C(=O)[O-])c(O)c1,
+[C][C][C][C][Branch1][O][S][S][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],C1CCC(SSC2CCCCC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODHAQPXNQDBHSH-UHFFFAOYSA-N,17356.0,This molecule is an organic disulfide.,CHEMBL3188833,,
+[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=O],CCCCCCCCCC(C)C=O,0.0,0.0,0.0,,0.0,0.0,1.0,,0.0,,0.0,0.0,NFAVNWJJYQAGNB-UHFFFAOYSA-N,6915922.0,"cid is 6915922,compound_name is (2R)-2-methylundecanal,cid_paras is 6915922,Molecular_Weight is 184.32,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 9,Exact_Mass is 184.182715385,Monoisotopic_Mass is 184.182715385,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 110,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182849,,
+[C][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1],CC(=O)c1nccs1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MOMFXATYAINJML-UHFFFAOYSA-N,520108.0,This molecule is an aromatic ketone.,CHEMBL1589555,,
+[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],C=CCCCCCCCCC(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GRAORJFMGCQWRN-UHFFFAOYSA-N,61027.0,This molecule is a fatty acid ester.,CHEMBL3561787,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][Ring1][P],O=C1CCCCCCCCCCCCCCCO1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,LOKPJYNMYCVCRM-UHFFFAOYSA-N,7984.0,This molecule is a macrolide.,CHEMBL3189021,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C],CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MJOKHGMXPJXFTG-UHFFFAOYSA-N,,,CHEMBL3184936,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C],CCCCCCCCCCCCCCCC[N+](C)(C)CC,0.0,,0.0,1.0,,0.0,,1.0,,,1.0,,VCAVAURZPNANDQ-UHFFFAOYSA-N,,,CHEMBL1550879,,
+[C][C@][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Ring1][N][O][Ring1][Branch1],C[C@]12C(=O)OC(=O)[C@@]1(C)C1CCC2O1,0.0,,,,,0.0,1.0,,1.0,0.0,1.0,1.0,DHZBEENLJMYSHQ-OBDNUKKESA-N,6708701.0,"cid is 6708701,compound_name is (3aR,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione,cid_paras is 6708701,Molecular_Weight is 196.20,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 196.07355886,Monoisotopic_Mass is 196.07355886,Topological_Polar_Surface_Area is 52.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 318,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL299846,,26826.0
+[C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCNC(=O)C(C)OC(=O)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AMRQXHFXNZFDCH-UHFFFAOYSA-N,443067.0,"This molecule is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It is functionally related to a phenylcarbamic acid.",CHEMBL3185037,,
+[C][C@@H1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Branch1][Ring2][C][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][=C][C][O][Ring2][Ring2][N],C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,0.0,,0.0,0.0,,0.0,,1.0,0.0,,0.0,0.0,APKFDSVGJQXUKY-KKGHZKTASA-N,14956.0,"This molecule is a natural product found in Ascochyta medicaginicola, Casearia sylvestris, and other organisms with data available.",CHEMBL1700818,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,
+[N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1,,,,,,,,1.0,,,,,AJSKOLZKIUMPPG-UHFFFAOYSA-N,,,CHEMBL2359770,,
+[C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,,,,,,,,1.0,,,,,ACFHHZJOAUZSJU-XBXARRHUSA-N,9561033.0,"cid is 9561033,compound_name is Nihydrazone,cid_paras is 9561033,Molecular_Weight is 197.15,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 197.04365571,Monoisotopic_Mass is 197.04365571,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 260,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1565322,,303188.0
+[C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N+1][=C][S][C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][N][C][C][Branch1][C][N][=N][Ring2][Ring1][Branch1],Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HZSAJDVWZRBGIF-UHFFFAOYSA-O,1131.0,"This molecule is a thiamine phosphate that is thiamin(1+) in which the hydroxy group is replaced by a phosphate group. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, an Arabidopsis thaliana metabolite and a mammalian metabolite. It is a vitamin B1 and a thiamine phosphate. It is a conjugate acid of a thiamine(1+) monophosphate(1-).",CHEMBL1236378,,228999.0
+[C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring2][Ring1],Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,MSCCTZZBYHQMQJ-AZAGJHQNSA-N,27990.0,This molecule is a tocol.,CHEMBL1084541,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C],Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SHVCKTUQDUTJDT-UHFFFAOYSA-N,3083671.0,This molecule is a first-generation cyclopentyl-containing sulfonylurea with hypoglycemic activity. This molecule was never marketed.,CHEMBL2107629,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTOBSLUVJNOXGB-UHFFFAOYSA-N,,,CHEMBL2106774,,
+[N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1],NC(=S)N/N=C/c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ABWLRVJYVVQTGQ-BJMVGYQFSA-N,,,CHEMBL224265,,
+[C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],CC(=O)Nc1ncc([N+](=O)[O-])s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UJRRDDHEMZLWFI-UHFFFAOYSA-N,8798.0,This molecule is an aromatic amide and a member of acetamides.,CHEMBL1872946,,
+[C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][C],Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YZMCKZRAOLZXAZ-UHFFFAOYSA-N,5343.0,"This molecule is a sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It is functionally related to a sulfanilamide.",CHEMBL485696,,
+[O][C][C][C][C][C][Ring1][Branch1],OC1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XCIXKGXIYUWCLL-UHFFFAOYSA-N,7298.0,"This molecule appears as a colorless viscous liquid with a pleasant odor. Slightly less dense than water. Vapors heavier than air. Used to make perfumes and pharmaceuticals., This molecule is the simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols., This molecule is a natural product found in Basella alba and Opuntia ficus-indica with data available.",CHEMBL288998,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITRJWOMZKQRYTA-RFZYENFJSA-N,5745.0,This molecule is a corticosteroid hormone.,CHEMBL1650,,
+[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,KAAZGXDPUNNEFN-UHFFFAOYSA-N,16351.0,This molecule is a dibenzothiazepine.,CHEMBL304902,,
+[C][C][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC(C)(N)Cc1ccccc1Cl,,,,,,,,0.0,,0.0,,,HXCXASJHZQXCKK-UHFFFAOYSA-N,25223.0,This molecule is a member of amphetamines.,CHEMBL1697833,,
+[C][C@][C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,222786.0,"This molecule is a C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11-oxo steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.",CHEMBL1499,,
+[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,,0.0,QZUDBNBUXVUHMW-UHFFFAOYSA-N,135398737.0,"This molecule was the first atypical antipsychotic approved for treatment of schizophrenia. Because it is associated with severe and potentially fatal side effects (agranulocytosis), its use is restricted to refractory schizophrenia, and monitoring during therapy is required. This molecule therapy is associated with serum aminotransferase elevations and in rare instances has been linked to clinically apparent acute liver injury.",CHEMBL42,,
+[O][=C][C][N][C][C][O][C][Ring1][Branch1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1],O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,,,,,,,,0.0,,0.0,,,ZIXNZOBDFKSQTC-UHFFFAOYSA-N,2816.0,This molecule is an oxazolobenzodiazepine and a hemiaminal ether.,CHEMBL2107254,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][=O],O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,0.0,,,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,,FCDLCPWAQCPTKC-UHFFFAOYSA-N,10168.0,"This molecule appears as yellow needles (from methanol) or yellow-brown powder. (NTP, 1992)",CHEMBL418068,,
+[O][=C][N][=C][Branch1][C][O-1][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][Cl],O=c1nc([O-])n(Cl)c(=O)n1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEJLBZWIKQJOAT-UHFFFAOYSA-M,3614338.0,"cid is 3614338,compound_name is 1,5-Dichloro-4,6-dioxo-1,3,5-triazin-2-olate,cid_paras is 3614338,Molecular_Weight is 196.95,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 195.9316713,Monoisotopic_Mass is 195.9316713,Topological_Polar_Surface_Area is 76,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 230,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=c1nc([O-])n(Cl)c(=O)n1Cl,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][C],CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,,1.0,,QPNFUBAIQZJEPO-UHFFFAOYSA-N,,,CHEMBL1587073,,308610.0
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O],CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PUXBGTOOZJQSKH-UHFFFAOYSA-N,2581.0,"This molecule is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a photosensitizing agent. It is a member of carbazoles and an organochlorine compound.",CHEMBL1316,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],COC(=O)c1ccc(C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEIOASZZURHTHB-UHFFFAOYSA-N,15294.0,"This molecule appears as needles (in water) or white powder. (NTP, 1992)",CHEMBL1607943,,
+[C][C][=C][C][=C][O][Ring1][Branch1],Cc1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,VQKFNUFAXTZWDK-UHFFFAOYSA-N,10797.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Flash point -22 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors heavier than air., This molecule is a member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a methyl group. It has a role as a human urinary metabolite, a hepatotoxic agent, a fuel, a flavouring agent and a plant metabolite. It is a member of furans and a volatile organic compound., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available.",CHEMBL1445555,,
+[C][C][Branch1][Ring1][C][#N][C][C][C][#N],CC(C#N)CCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FPPLREPCQJZDAQ-UHFFFAOYSA-N,20686.0,"This molecule is an amber liquid. (NTP, 1992)",CHEMBL1414319,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CC(=O)N[C@@H](CC(C)C)C(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WXNXCEHXYPACJF-ZETCQYMHSA-N,70912.0,This molecule is the N-acetyl derivative of L-leucine. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-leucine derivative. It is a conjugate acid of a N-acetyl-L-leucinate. It is an enantiomer of a N-acetyl-D-leucine.,CHEMBL56021,,
+[C][C@H1][O][C@@H1][Branch2][#Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O],C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,1.0,0.0,1.0,1.0,1.0,,,,0.0,1.0,1.0,LTMHDMANZUZIPE-PUGKRICDSA-N,2724385.0,"This molecule appears as clear to white crystals or white crystalline powder. Odorless. Used as a cardiotonic drug. (EPA, 1998)",CHEMBL1751,,
+[N][N][C][=N][N][=C][Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],NNc1nnc(NN)c2ccccc12,,,,,,,,0.0,,0.0,,,VQKLRVZQQYVIJW-UHFFFAOYSA-N,10230.0,This molecule is a member of phthalazines.,CHEMBL35505,,
+[C][C][=C][NH1][C][=N][Ring1][Branch1],Cc1c[nH]cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLSZMDLNRCVEIJ-UHFFFAOYSA-N,13195.0,"This molecule is imidazole substituted at position 4 by a methyl group. It has a role as a carcinogenic agent and a reaction intermediate., This molecule is a natural product found in Sophora flavescens with data available.",CHEMBL1230309,,
+[C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][=O],CCCCCC(O)/C=C/C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JVJFIQYAHPMBBX-FNORWQNLSA-N,5283344.0,"This molecule is an enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. It has a role as a human metabolite. It is a hydroxyaldehyde, an enal and a 4-hydroxynonenal.",CHEMBL454280,,168228.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RCQXSQPPHJPGOF-UHFFFAOYSA-N,6241.0,"This molecule is commercial citrate of caffeine, though not a definite salt.  It is the alkaloid caffeine, with a portion of adherent citric acid, as indicated by its pharmacopoeial name (citrated caffeine). Its general action and uses are the same as those given under caffeine. Caffeine citrate is used chiefly as a remedy for the idiopathic headache (migraine). This salt is very soluble in water, and is assimilated much more readily than pure caffeine when taken into the stomach. (NCI04)",CHEMBL1200569,,
+[C][C][N][C][C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O],CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,,,,,,,,0.0,,0.0,,,GCFBRXLSHGKWDP-XCGNWRKASA-M,,,,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,
+[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2],CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SGUAFYQXFOLMHL-UHFFFAOYSA-N,3869.0,"This molecule is an antihypertensive agent with both alpha- and beta-adrenergic receptor blocking activity. This molecule has been linked to several cases of clinically apparent drug induced liver disease, some of which have been severe and even fatal.",CHEMBL429,,
+[C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][Branch2][C][O][C][Branch1][C][N][=O],Cn1c([N+](=O)[O-])cnc1COC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PQFRTXSWDXZRRS-UHFFFAOYSA-N,5094.0,"These molecules is a carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a member of imidazoles, a carbamate ester and a C-nitro compound.",CHEMBL290299,,
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,0.0,0.0,,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,SAPGTCDSBGMXCD-UHFFFAOYSA-N,76961626.0,This molecule is a (2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol that has R configuration. It is an enantiomer of a (S)-nuarimol.,CHEMBL1863087,,
+[C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring1][O][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O],c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,,0.0,1.0,XUCHXOAWJMEFLF-UHFFFAOYSA-N,91511.0,"This molecule is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. It is an aromatic ether, an epoxide and a diarylmethane. It is functionally related to a bisphenol F.",CHEMBL3182674,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Hg][Cl],Oc1ccccc1[Hg]Cl,0.0,1.0,,,,1.0,,,,,,,GABVDWALKPAUEQ-UHFFFAOYSA-M,,,,Oc1ccccc1[Hg]Cl,
+[C][C@@H1][O][C@@H1][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O-1][O-1],C[C@@H]1O[C@@H]1P(=O)([O-])[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,YMDXZJFXQJVXBF-STHAYSLISA-L,6992020.0,"This molecule is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).",,CC1OC1P(=O)([O-])[O-],
+[C][O][C][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=Ring1][=N],COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XUBOMFCQGDBHNK-UHFFFAOYSA-N,5379.0,"This molecule is a monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. This molecule is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, an organofluorine compound, a quinolone and a quinolone antibiotic.",CHEMBL31,,
+[C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1cncn1C(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FHFZEKYDSVTYLL-UHFFFAOYSA-N,21474.0,This molecule is a member of imidazoles.,CHEMBL494039,,
+[C][O][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Branch1][C][C][N][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P],COc1cc(NCCCC(C)N)c2ncccc2c1,0.0,0.0,1.0,,,0.0,0.0,,,,,1.0,NBAFIBBHADOTMU-UHFFFAOYSA-N,,,CHEMBL468403,,
+[N][C@H1][C@@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@H1][Ring2][Ring1][=N][Ring2][Ring1][N],N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,0.0,1.0,0.0,1.0,,,1.0,1.0,0.0,0.0,,1.0,WVPSKSLAZQPAKQ-CDMJZVDBSA-N,,,CHEMBL428,,
+[C][=C][C][=C][Branch1][S][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P],c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,1.0,CPHGOBGXZQKCKI-UHFFFAOYSA-N,12273383.0,"cid is 12273383,compound_name is 1H-Imidazole-2-13C-1,3-15N2, 4,5-diphenyl-,cid_paras is 12273383,Molecular_Weight is 223.25,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 223.09747301,Monoisotopic_Mass is 223.09747301,Topological_Polar_Surface_Area is 28.7,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 229,Isotope_Atom_Count is 3,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL224554,,140346.0
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CTRLABGOLIVAIY-UHFFFAOYSA-N,34312.0,"This molecule is a keto analogue of carbamazepine and, like the parent drug, is a potent anticonvulsant used alone or in combination with other agents in the therapy of partial seizures. This molecule has been linked to rare instances of clinically apparent acute drug induced liver injury which resembles carbamazepine hepatotoxicity., This molecule is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group., This molecule is an anti-epileptic medication used in the treatment of partial onset seizures that was first approved for use in the United States in 2000. It is a structural derivative of [carbamazepine] and exerts a majority of its activity via a pharmacologically active metabolite, MHD, which exists as a racemate in the blood - a pro-drug of the more active (S)-enantiomer is also marketed as a separate anti-epileptic under the name [eslicarbazepine]. Compared to other anti-epileptic drugs, which are generally metabolized via the cytochrome P450 system, oxcarbazepine has a reduced propensity for involvement in drug-drug interactions owing to its primarily reductive metabolism., This molecule is an Anti-epileptic Agent. The physiologic effect of oxcarbazepine is by means of Decreased Central Nervous System Disorganized Electrical Activity., This molecule is a dibenzazepine carboxamide derivative with an anticonvulsant property. As a prodrug, oxcarbazepine is converted to its active metabolite, 10-monohydroxy. Although the mechanism of action has not been fully elucidated, electrophysiological studies indicate this agent blocks voltage-gated sodium channels, thereby stabilizing hyper-excited neural membranes, inhibiting repetitive neuronal firing, and decreasing the propagation of synaptic impulses., This molecule is structurally a derivative of carbamazepine, adding an extra oxygen atom to the benzylcarboxamide group. This difference helps reduce the impact on the liver of metabolizing the drug, and also prevents the serious forms of anemia occasionally associated with carbamazepine. Aside from this reduction in side effects, it is thought to have the same mechanism as carbamazepine - sodium channel inhibition - and is generally used to treat partial seizures in epileptic children and adults.",CHEMBL1068,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOZBHBFUQHMKQB-UHFFFAOYSA-N,12028.0,This molecule is an amino acid amide.,CHEMBL1618597,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O],CC(=O)NCCCCCC(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WDSCBUNMANHPFH-UHFFFAOYSA-N,2005.0,This molecule is a medium-chain fatty acid.,CHEMBL2105922,,
+[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],O=C(O)c1cc(=O)c2ccccc2o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RVMGXWBCQGAWBR-UHFFFAOYSA-N,2741.0,This molecule is a member of chromones.,CHEMBL83628,,48302.0
+[C][N][C][C][N][Branch2][Ring1][P][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][S][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJCJBUHJQLFDSW-UHFFFAOYSA-N,58258.0,"This molecule is a member of quinolines, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL295619,,
+[C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][N][C][=N][Ring1][N],CNC(=O)OCc1cccc(COC(=O)NC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YEKQSSHBERGOJK-UHFFFAOYSA-N,4990.0,This molecule is a member of pyridines.,CHEMBL1620144,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Br],O=C(O)CCCCCCCCCCCBr,0.0,,0.0,,0.0,0.0,,,0.0,0.0,,0.0,YYKBWYBUCFHYPR-UHFFFAOYSA-N,175468.0,This molecule is a bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. It is functionally related to a dodecanoic acid.,CHEMBL1231458,,
+[C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C][C][C][Branch1][C][C][=C][C][C][C@@][Branch1][C][C][O][C@@H1][Ring1][=N][Ring1][Ring2],C=C1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21,0.0,1.0,,,,,,,,,0.0,1.0,KTEXNACQROZXEV-PWNZVWSESA-N,,,CHEMBL2142363,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,
+[C][=C][/C][=Branch2][Ring2][C][=C][\C][=C][/C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O],C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,HKXBNHCUPKIYDM-CGMHZMFXSA-N,5281107.0,"This molecule is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid.",CHEMBL1200810,,
+[C][C][C][N][Branch1][Ring1][C][C][C][C][C][O][C][Branch2][Ring1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][O][Ring1][=C],CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PUYXTUJWRLOUCW-UHFFFAOYSA-N,86160.0,"This molecule is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal.",CHEMBL445338,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],0.0,,,,,,,,0.0,,1.0,,RSVPPPHXAASNOL-UHFFFAOYSA-N,34469.0,This molecule is a C-nitro compound.,CHEMBL1223140,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch2][Ring2][#Branch2][C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch2][Ring1][=Branch1][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][Ring1][#C][C][Ring2][Ring1][Ring2][=O][C][C@@H1][Ring2][Ring1][=C][C][O][Ring2][Ring2][C],COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2,0.0,,0.0,,,0.0,,,,,1.0,,WDTAYDBPNYFWDR-WOJBJXKFSA-N,,,CHEMBL1256183,,
+[C][C@@H1][C][C@H1][C][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,1.0,1.0,,,0.0,0.0,0.0,,0.0,,1.0,0.0,JWRMHDSINXPDHB-UZNGINFASA-N,,,CHEMBL2359842,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2],COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,PJWPNDMDCLXCOM-UHFFFAOYSA-N,48041.0,"This molecule is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a member of piperidines and a member of benzamides.",CHEMBL315838,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1],CC(C)C(=O)c1c(C(C)C)nn2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZJVFLBOZORBYFE-UHFFFAOYSA-N,3671.0,This molecule is a pyrazolopyridine.,CHEMBL19449,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],,,,,,,,0.0,,0.0,,,VWQWXZAWFPZJDA-CGVGKPPMSA-M,,,,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)[O-],
+[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GFIJNRVAKGFPGQ-LIJARHBVSA-N,657181.0,"This molecule is a parenterally administered, gonadotropin releasing hormone (GnRH) agonist which causes an inhibition of estrogen and androgen production and is used predominantly to treat advanced prostate cancer. This molecule has been associated with a modest rate of serum enzyme elevations during therapy, but has not been convincingly linked to instances of clinically apparent acute liver injury.",CHEMBL1201199,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][C][C][Branch1][Ring2][C][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,ODEDPKNSRBCSDO-UHFFFAOYSA-N,,,CHEMBL28930,,
+[C][C@@H1][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C][C][C][C][Ring1][Ring1],C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YQYVFVRQLZMJKJ-UUWFMWQGSA-N,6603759.0,"cid is 6603759,compound_name is Cyclazocine, (+)-,cid_paras is 6603759,Molecular_Weight is 271.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 271.193614421,Monoisotopic_Mass is 271.193614421,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 380,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL293349,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MSPRUJDUTKRMLM-UHFFFAOYSA-N,65709.0,This molecule is a quinoxaline derivative.,CHEMBL1729803,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C],C=C(C)C(=O)OCCCC,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SOGAXMICEFXMKE-UHFFFAOYSA-N,7354.0,"This molecule appears as a clear colorless liquid. Flash point 130 °F. Less dense (7.5 lb / gal) than water and insoluble in water. Hence floats on water. Vapors heavier than air. Used to make resins adhesives, and oil additives.",CHEMBL3183073,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][O][Ring1][Ring1],CC(C)(C)OCC1CO1,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SFJRUJUEMVAZLM-UHFFFAOYSA-N,24314.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1569413,,
+[C][C][C][C][O][C][C][C][O][Ring1][Ring1],CCCCOCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSUQLAYJZDEMOT-UHFFFAOYSA-N,17049.0,"This molecule appears as colorless to pale yellow liquid with a strong, slightly unpleasant odor. Flash point approximately 164 °F. Denser than water. Vapors are heavier than air. Vapors may irritate the nose, throat and respiratory tract. Ingestion or inhalation may cause central nervous system depression. Liquid contact may severely irritate the eyes and skin. Prolonged contact with the skin may cause defatting and drying.",CHEMBL1530010,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=O],CC(C)(C)OC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RUPAXCPQAAOIPB-UHFFFAOYSA-N,61207.0,"CID is 61207,compound_name is Tert-butyl formate,cid_paras is 61207,Molecular_Weight is 102.13,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 102.068079557,Monoisotopic_Mass is 102.068079557,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 61.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL1236200,,
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KSOGGGZFEJTGPZ-UHFFFAOYSA-M,,,CHEMBL3185672,,
+[C][C][Branch1][C][C][Branch1][C][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)OOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJBRNHKUVLOCEB-UHFFFAOYSA-N,11966.0,"This molecule is a clear, colorless to slightly yellow liquid with a mild, aromatic odor. Also stored and transported as a mixture with inert solids and as a solvent slurry, to mitigate the explosion hazard.",CHEMBL1328092,,242444.0
+[O][=C][N-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C1[N-]C(=O)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XKJCHHZQLQNZHY-UHFFFAOYSA-M,,,,O=C1[N-]C(=O)c2ccccc21,
+[C][=C][Si][Branch1][=Branch1][O][C][C][O][C][Branch1][=Branch1][O][C][C][O][C][O][C][C][O][C],C=C[Si](OCCOC)(OCCOC)OCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WOXXJEVNDJOOLV-UHFFFAOYSA-N,,,CHEMBL1874769,,
+[C][C][C][C][C][C][C][C][C][C][Cl],CCCCCCCCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZTEHOZMYMCEYRM-UHFFFAOYSA-N,,,CHEMBL3185190,,
+[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][C],CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,VVWYOYDLCMFIEM-UHFFFAOYSA-N,4934.0,This molecule is a member of xanthenes.,CHEMBL1180725,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DGMKFQYCZXERLX-UHFFFAOYSA-N,4922.0,"This molecule is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.",CHEMBL316561,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][Ring1][=N][=O],CCC1(c2ccccc2)C(=O)NCNC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DQMZLTXERSFNPB-UHFFFAOYSA-N,4909.0,"This molecule is an odorless white crystalline powder. Slightly bitter taste. No acidic properties. (NTP, 1992)",CHEMBL856,,
+[C][C][C][Branch1][C][C][Branch1][C][C][O][C],CCC(C)(C)OC,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,HVZJRWJGKQPSFL-UHFFFAOYSA-N,61247.0,"CID is 61247,compound_name is tert-Amyl methyl ether,cid_paras is 61247,Molecular_Weight is 102.17,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 9.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 48.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is GasorVapor;Liquid,Boiling_Point is 86.3°C,Melting_Point is -80°C,Flash_Point is -7°C(19°F)-closedcup,Solubility is Verysolubleethylether,ethanol"",""Markup"":[{""Start"":13,""Length"":11,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/ethyl%20ether"",""Type"":""PubChemInternalLink"",""Extra"":""CID-3283"",Density is 0.7660g/cucmat25°C",CHEMBL1359297,,250495.0
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,AEMFNILZOJDQLW-QAGGRKNESA-N,6128.0,"This molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.",CHEMBL274826,,
+[C][C][C][C][C][O][N][=O],CCCCCON=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CSDTZUBPSYWZDX-UHFFFAOYSA-N,10026.0,This molecule is a nitrite ester having n-pentyl as the alkyl group. It has a role as a vasodilator agent.,CHEMBL3188202,,
+[C][N][Branch1][Ring1][N][=O][C][Branch1][C][N][=O],CN(N=O)C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,ZRKWMRDKSOPRRS-UHFFFAOYSA-N,12699.0,"This molecule appears as pale yellow crystals or light yellow moist powder. (NTP, 1992)",CHEMBL288958,,
+[C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],COc1cccc(N)c1,0.0,0.0,,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,NCBZRJODKRCREW-UHFFFAOYSA-N,10824.0,"This molecule appears as pale yellow oily liquid or dark red liquid. (NTP, 1992), This molecule is a substituted aniline and an aromatic ether.",CHEMBL1500995,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O][C][=O],CC(C)=CCCC(C)CCOC=O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,DZNVIZQPWLDQHI-UHFFFAOYSA-N,7778.0,This molecule is a carboxylic ester.,CHEMBL3184928,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CCC=C1c2ccccc2CCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,KRMDCWKBEZIMAB-UHFFFAOYSA-N,2160.0,This molecule is a tricyclic antidepressant that is widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL629,,
+[C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring2][/C][=N][/N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][Branch1][C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C][Ring2][Ring1][#C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C],CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0,0.0,,,0.0,,,0.0,,1.0,,WDZCUPBHRAEYDL-QFWJEWEWSA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][=Branch2][=N][O][C][O][C][C][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXZBMPWDPOLZGW-HITVVWEBSA-N,,,CHEMBL1476500,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRIOVPPHQSLHCZ-UHFFFAOYSA-N,7148.0,These molecules is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance.,CHEMBL193446,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S],CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,DBOSBRHMHBENLP-UHFFFAOYSA-N,66597.0,This molecule is a carbonyl compound.,CHEMBL3186746,,
+[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C],CCOC(=O)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WYACBZDAHNBPPB-UHFFFAOYSA-N,7268.0,This molecule appears as a colorless liquid. Slightly denser than water and insoluble in water. Hence sinks in water. May irritate skin and mucous membranes; may be mildly toxic by ingestion; may emit irritating fumes in a fire. Vapors are much heavier than air. Used as a solvent for plastics and in the manufacture of perfumes and pharmaceuticals.,CHEMBL3183226,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=S(=O)(O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RJWBTWIBUIGANW-UHFFFAOYSA-N,,,CHEMBL1224628,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],O=C(Nc1ccccc1)c1cc(Cl)ccc1O,0.0,0.0,1.0,,,,0.0,1.0,0.0,,,,KGYNGVVNFRUOOZ-UHFFFAOYSA-N,,,CHEMBL1892375,,336823.0
+[C][C][O][Si][Branch1][Branch1][C][C][C][S][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCCS)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DCQBZYNUSLHVJC-UHFFFAOYSA-N,,,CHEMBL3188191,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1],CNC(=O)Oc1cccc2c1OC(C)(C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XEGGRYVFLWGFHI-UHFFFAOYSA-N,2314.0,This molecule is a white solid. Melting point 265 °F (129-130 °C). Insoluble in water. Used as a contact insecticide.,CHEMBL465018,,
+[C][C][Branch1][C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,,0.0,RRNIZKPFKNDSRS-UHFFFAOYSA-N,12932.0,This molecule is a member of benzenes.,CHEMBL1895252,,
+[O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIWBSHSKHKDKBQ-JLAZNSOCSA-M,54679076.0,"This molecule is the L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants. It has a role as a human metabolite, a Daphnia magna metabolite and a cofactor. It is an ascorbate and a vitamin C. It is a conjugate base of a L-ascorbic acid.",,O=C1OC(C(O)CO)C([O-])=C1O,
+[O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,54670067.0,"This molecule is a white to very pale yellow crystalline powder with a pleasant sharp acidic taste. Almost odorless. (NTP, 1992)",CHEMBL196,,
+[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O],COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IAOZJIPTCAWIRG-QWRGUYRKSA-N,134601.0,"This molecule is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a sweetening agent, a nutraceutical, a micronutrient, a xenobiotic, an environmental contaminant, an apoptosis inhibitor and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is a dipeptide, a carboxylic acid and a methyl ester. It is functionally related to a L-aspartic acid and a methyl L-phenylalaninate. It is a tautomer of an aspartame zwitterion.",CHEMBL171679,,
+[C][C][O][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][O][C][Ring1][=Branch1][Ring1][Ring1],C1C2OC2C2C1C1CC2C2OC12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BQQUFAMSJAKLNB-UHFFFAOYSA-N,,,CHEMBL3184982,,
+[Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@@H1][C@@H1][C][C@H1][Branch1][P][C@@H1][Ring1][Branch1][C@@][Ring1][O][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][Cl][C@H1][O][C@@H1][Ring1][N][Ring1][Ring1],ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1O[C@@H]41,0.0,,0.0,,,,0.0,,0.0,0.0,1.0,0.0,DFBKLUNHFCTMDC-PICURKEMSA-N,969491.0,"This molecule is a light-tan flaked solid. It is insoluble in water. It is toxic by inhalation, skin absorption and ingestion. It can penetrate intact skin. It is used as an insecticide.",CHEMBL1873703,,336704.0
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,0.0,0.0,0.0,,,,,,0.0,,1.0,,UOAMTSKGCBMZTC-UHFFFAOYSA-N,8268.0,"This molecule is a white crystalline, wettable powder dissolved in a liquid carrier, (water). The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It can cause illness by inhalation, skin absorption, and/or ingestion. It is used as a pesticide.",CHEMBL228511,,
+[O][As][O][As][O][As][Ring1][=Branch1][O][As][Branch1][Ring2][O][Ring1][Branch2][O][Ring1][#Branch1],O1[As]2O[As]3O[As]1O[As](O2)O3,1.0,1.0,0.0,0.0,1.0,0.0,,,0.0,,0.0,,KTTMEOWBIWLMSE-UHFFFAOYSA-N,518605.0,These molecules is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent.,,O1[As]2O[As]3O[As]1O[As](O2)O3,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)Oc1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,2244.0,"This molecule appears as odorless white crystals or crystalline powder with a slightly bitter taste. (NTP, 1992)",CHEMBL25,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,SBPBAQFWLVIOKP-UHFFFAOYSA-N,2730.0,"This molecule is an insecticide that is a white crystal-like solid with a strong odor. It does not mix well with water, so it is usually mixed with oily liquids before it is applied to crops or animals. It may also be applied to crops in a capsule form. This molecule has been widely used in homes and on farms. In the home, it is used to control cockroaches, fleas, and termites; it is also used in some pet flea and tick collars. On the farm, it is used to control ticks on cattle and as a spray to control crop pests.",CHEMBL463210,,167892.0
+[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][=O],CCN(CC)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJFDBNQQDYLMJN-UHFFFAOYSA-N,12703.0,"CID is 12703,compound_name is N,N-Diethylacetamide,cid_paras is 12703,Molecular_Weight is 115.17,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 115.099714038,Monoisotopic_Mass is 115.099714038,Topological_Polar_Surface_Area is 20.3,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 76.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[HSDB],Color/Form is Colorlessliquid,Odor is Faintodor,Boiling_Point is 185.5°C,Melting_Point is LESSTHAN20°C,Flash_Point is 170°F,Solubility is Solinwater,alcohol;solinallproportionsinether,acetone,benzene"",""Markup"":[{""Start"":7,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962"",Density is 0.9130@17°C",CHEMBL3184758,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O].[Na+1],O=S(=O)([O-])O.[Na+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WBHQBSYUUJJSRZ-UHFFFAOYSA-M,516919.0,This molecule is a white crystalline solid dissolved in water. It is corrosive to metals and tissue.,CHEMBL1200488,,
+[C][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Branch1][C][C][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZXVNMYWKKDOREA-UHFFFAOYSA-M,6921821.0,"cid is 6921821,compound_name is 5-(p-Chlorobenzoyl)-1,4-dimethylpyrrole-2-acetate,cid_paras is 6921821,Molecular_Weight is 290.72,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 290.0583960,Monoisotopic_Mass is 290.0583960,Topological_Polar_Surface_Area is 62.1,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1,Complexity is 374,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1,
+[N][#C][N-1][C][#N],N#C[N-]C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UKDLHLAPDXIAID-UHFFFAOYSA-N,,,,N#C[N-]C#N,
+[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0,,1.0,,,0.0,,1.0,,0.0,1.0,0.0,KJEBULYHNRNJTE-DHZHZOJOSA-N,5282138.0,"This molecule is a diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. It has a role as a calcium channel blocker, an antihypertensive agent and a cardiovascular drug. It is a dihydropyridine, a 2-methoxyethyl ester and a C-nitro compound.",CHEMBL452076,,
+[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O],c1cnc2c(c1)ccc1cccnc12,0.0,0.0,1.0,,,0.0,0.0,,0.0,1.0,0.0,1.0,DGEZNRSVGBDHLK-UHFFFAOYSA-N,1318.0,This molecule is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor.,CHEMBL415879,,
+[Cl][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClSC(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RYFZYYUIAZYQLC-UHFFFAOYSA-N,11666.0,This molecule appears as a yellow oily liquid with an offensive odor. Insoluble in water. Density 1.72 g / cm3. Hence sinks in water. Nonflammable but supports combustion. Very toxic by inhalation or skin absorption.,CHEMBL3188766,,
+[C][C][C][=C][C][#N],CCC=CC#N,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ISBHMJZRKAFTGE-UHFFFAOYSA-N,5364360.0,"This molecule is a clear yellow liquid. (NTP, 1992)",CHEMBL3185046,,
+[C][C][=C][C][C][#N],CC=CCC#N,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,UVKXJAUUKPDDNW-UHFFFAOYSA-N,20750.0,This molecule is a natural product found in Sinapis alba with data available.,CHEMBL3181969,,
+[C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WBHHMMIMDMUBKC-QJWNTBNXSA-N,643684.0,This molecule is a (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of a ricinoleate.,CHEMBL3186422,,
+[C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Cl],CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,0.0,,0.0,,,,,,,1.0,,1.0,SOUGWDPPRBKJEX-UHFFFAOYSA-N,122087.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene.",CHEMBL1893025,,
+[C][O][/N][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,0.0,,,,,,,1.0,0.0,0.0,,1.0,ONCZDRURRATYFI-GOKCYMHRSA-N,,,,CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,
+[N][C][C][O].[O][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],NCCO.O=C(O)c1nc(Cl)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NQQBTWVFKDDVIB-UHFFFAOYSA-N,162839.0,"This molecule is a picolinic acid herbicide belonging to the general class of pyridine herbicides. It is a derivative of clopyralid. It is used as a selective systemic herbicide, absorbed by the leaves and roots, with translocation both acropetally and basipetally, and accumulation in meristematic tissue. It exhibits an auxin-type reaction and acts on cell elongation.",CHEMBL1888896,,
+[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][Branch2][Ring1][O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,0.0,,0.0,0.0,0.0,0.0,1.0,,0.0,,1.0,1.0,OWNRRUFOJXFKCU-UHFFFAOYSA-N,54680085.0,"Yellowish powder. Used as an anticoagulant rodenticide. (EPA, 1998)",CHEMBL1165553,,
+[N][Pt][Branch1][C][N][Branch1][C][Cl][Cl],N[Pt](N)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,DQLATGHUWYMOKM-UHFFFAOYSA-L,,,,N[Pt](N)(Cl)Cl,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C(O)c1cc(Cl)cc(Cl)c1,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXKCZFDUOYMOOP-UHFFFAOYSA-N,5811.0,"These molecules is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.",CHEMBL118280,,70769.0
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C(O)c1ccc(Cl)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VPHHJAOJUJHJKD-UHFFFAOYSA-N,5817.0,"This molecule is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.",CHEMBL21015,,
+[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,GPAPPPVRLPGFEQ-UHFFFAOYSA-N,6625.0,"Crystals or off-white powder. (NTP, 1992)",CHEMBL1334784,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][Cl],CC1(C)C(=O)N(Cl)C(=O)N1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEQGZUUPPQEDPF-UHFFFAOYSA-N,8360.0,"This molecule is a white powder with a weak chlorine odor. Conflagrates at 414 °F (turns brown). Chlorine gas evolves at temperatures > 410 °F. (NTP, 1992)",CHEMBL1899986,,
+[C][=C][C][O][C][=Branch1][C][=O][C][O][C][C][C][Branch1][C][C][C],C=CCOC(=O)COCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XCWPXUNHSPOFGV-UHFFFAOYSA-N,106729.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1581032,,307172.0
+[C][C][C@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#C][/N][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][S],CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1,0.0,0.0,,,1.0,0.0,0.0,,1.0,0.0,,0.0,FKZXVOQEYXOXAD-PECGGXDUSA-N,,,CHEMBL3183808,,
+[O][=C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],O=Cc1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MRLGCTNJRREZHZ-UHFFFAOYSA-N,38284.0,This molecule is a natural product found in Streptomyces aureus with data available.,CHEMBL22531,,
+[C][C][Branch1][Ring1][C][=O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C=O)=Cc1ccccc1,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLUMOWNVWOXZAU-UHFFFAOYSA-N,7557.0,This molecule is a natural product found in Mangifera indica with data available.,CHEMBL3184118,,
+[C][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccc2oc(=O)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FXFYOPQLGGEACP-UHFFFAOYSA-N,7092.0,"This molecule appears as white crystals with a flavor of vanilla. Insoluble in water. (NTP, 1992)",CHEMBL443436,,
+[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1,0.0,,,,,,1.0,1.0,,1.0,1.0,,JUEAPPHORMOWPK-UHFFFAOYSA-M,,,,CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1,
+[C][C][O][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][O][C][C],CCOC(=S)SSC(=S)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVIGODVHAVLZOO-UHFFFAOYSA-N,10404.0,This molecule is a thiocarbonyl compound.,CHEMBL331743,,
+[C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,0.0,,0.0,,0.0,,,,,,,,CZIAHOKVOQSYHN-UHFFFAOYSA-N,,,CHEMBL3558930,,
+[C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.0,0.0,0.0,1.0,1.0,1.0,,,0.0,,,,NKANXQFJJICGDU-QPLCGJKRSA-N,2733526.0,"This molecule is a nonsteroidal antiestrogen that is widely used in the treatment and prevention of breast cancer. Long term tamoxifen therapy has been associated with development of fatty liver, steatohepatitis, cirrhosis, and rare instances of clinically apparent acute liver injury.",CHEMBL83,,
+[C][C][=Branch1][C][=O][S][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@@H1][Ring1][#C][Ring2][Ring1][=Branch2],CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,1.0,1.0,0.0,1.0,0.0,0.0,,,0.0,0.0,,1.0,LXMSZDCAJNLERA-ZHYRCANASA-N,5833.0,"This molecule is an aldosterone receptor antagonist and potassium-sparing diuretic widely used in the therapy of edema, particularly in patients with cirrhosis in which hyperaldosteronism appears to play a major role. This molecule has been linked to rare cases of clinically apparent drug induced liver disease.",CHEMBL1393,,
+[N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MSWZFWKMSRAUBD-GASJEMHNSA-N,24154.0,This molecule is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It is functionally related to a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose.,CHEMBL3304228,,
+[C][C][C@H1][C][C][C@H1][Branch2][Ring1][N][N][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=N],CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2C[C@H]2C(=O)N3C)[C@H](c2ccccc2)N1,0.0,,0.0,,,0.0,,0.0,,0.0,0.0,1.0,KDGDTPNBDMVKHC-XIAWMOHYSA-N,10387371.0,"cid is 10387371,compound_name is 5-[(6-Ethyl-2-phenyl-piperidin-3-ylamino)-methyl]-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-3-aza-cyclopropa[a]naphthalen-2-one,cid_paras is 10387371,Molecular_Weight is 419.6,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 419.25727730,Monoisotopic_Mass is 419.25727730,Topological_Polar_Surface_Area is 53.6,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 636,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188042,,
+[N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],NC(=O)Oc1ccc(Cc2ccccc2)cc1,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,,1.0,0.0,ZBJBRUSGEJORQL-UHFFFAOYSA-N,7572.0,This molecule is a diarylmethane.,CHEMBL608856,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch1],CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTGNGJJLZOIYID-UHFFFAOYSA-M,,,,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][N][Branch1][P][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,WJJYZXPHLSLMGE-UHFFFAOYSA-N,128919.0,"This molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes.",CHEMBL1512580,,
+[O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N],Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CUCMIJQKFCWAPD-UHFFFAOYSA-N,,,CHEMBL1704438,,
+[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1,1.0,1.0,,,1.0,0.0,0.0,,,,0.0,0.0,TWQWRHIQRAZHPR-XNXCGYEVSA-M,6997903.0,"cid is 6997903,compound_name is 3-[2-[(8S,9S,10R,11S,13R,14S,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonate,cid_paras is 6997903,Molecular_Weight is 575.6,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 5,Exact_Mass is 575.17510693,Monoisotopic_Mass is 575.17510693,Topological_Polar_Surface_Area is 167,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is -1,Complexity is 1270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1,
+[C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][Branch1][C][Br][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][=C],COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1,0.0,,0.0,,,,1.0,,1.0,,0.0,1.0,UPZFHUODAYGHDZ-RMKNXTFCSA-N,5358572.0,"This molecule is a white to off-white powder. (NTP, 1992)",CHEMBL2106594,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KILNVBDSWZSGLL-KXQOOQHDSA-N,452110.0,These molecules is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It is functionally related to a hexadecanoic acid.,CHEMBL1200737,,
+[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Ring2][Ring2][Ring2][O][C],COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KFDDPVMIQMFHBI-JLIPXIIDSA-N,,,CHEMBL3184846,,
+[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(Cc1ccccc1)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WYZDCUGWXKHESN-UHFFFAOYSA-N,,,CHEMBL2106280,,
+[O][=C][Branch2][Ring1][C][N][N][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,WWCIFIOLOMCRET-UHFFFAOYSA-N,,,CHEMBL1526558,,
+[O][=C][Branch1][C][O-1][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O-1][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,QRVGWTMKNCOMLU-JBNBVTJCSA-L,,,,O=C([O-])C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1.O=C([O-])C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1,
+[C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S],CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS,0.0,0.0,,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,RGJOEKWQDUBAIZ-DRCCLKDXSA-K,,,,CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Clc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JHBKHLUZVFWLAG-UHFFFAOYSA-N,7270.0,"This molecule appears as odorless white flakes or chunky solid. (NTP, 1992)",CHEMBL45428,,
+[C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C],CCCCCCCOC(=O)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JPQHLIYIQARLQM-UHFFFAOYSA-N,62592.0,This molecule is a fatty acid ester.,CHEMBL3186512,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],CCOP(=S)(OCC)OP(=S)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XIUROWKZWPIAIB-UHFFFAOYSA-N,19395.0,"This molecule is an organic phosphate pesticide which acts as an inhibitor of cholinesterase, and as such it is highly toxic by all routes of exposure. It is a colorless to pale yellow mobile oil with an odor of garlic. It may be found as a liquid or as a dry mixture where the liquid is absorbed onto a dry carrier.",CHEMBL3182477,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AYWLCKHHUFBVGJ-UHFFFAOYSA-N,6427097.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL3188864,,
+[C][C][C][Branch1][C][O][O][C][C][C][O][C],CCC(O)OCCCOC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SHRGCOIDGUJGJI-UHFFFAOYSA-N,,,CHEMBL3182921,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][=Branch1][C][=S][N][Branch1][C][N][C][Ring1][Branch2][=O],CC(C)(C)c1n[nH]c(=S)n(N)c1=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OFKAVNQBCRJBJE-UHFFFAOYSA-N,10821983.0,"cid is 10821983,compound_name is 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one,cid_paras is 10821983,Molecular_Weight is 202.26,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 202.07642418,Monoisotopic_Mass is 202.07642418,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 291,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1586789,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S],O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,0.0,,0.0,,,0.0,,,0.0,,1.0,0.0,QJYHUJAGJUHXJN-UHFFFAOYSA-N,8540.0,"This molecule appears as yellow crystals. (USCG, 1999)",CHEMBL3188606,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=[N+]([O-])c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WDCYWAQPCXBPJA-UHFFFAOYSA-N,7452.0,"This molecule is a yellow solid with a slight odor. Sinks in water. (USCG, 1999)",CHEMBL114070,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],O=[N+]([O-])c1ccccc1[N+](=O)[O-],0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,IZUKQUVSCNEFMJ-UHFFFAOYSA-N,10707.0,"This molecule is a colorless to yellow solid. Sinks and slowly mixes with water. (USCG, 1999)",CHEMBL168075,,
+[C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#C],CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,RMMXLENWKUUMAY-UHFFFAOYSA-N,65999.0,"This molecule is an angiotensin II receptor blocker used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL1017,,
+[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C],Cc1ccc(O)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YCOXTKKNXUZSKD-UHFFFAOYSA-N,7249.0,"This molecule appears as colorless to light tan crystalline powder or solid. Odor threshold 1.2 mg/L. Taste threshold 0.05 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene., This molecule is found in coffee and coffee products. This molecule is present in coffee. This molecule is a flavouring ingredient. This molecule belongs to the family of Meta Cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and an hydroxyl group at ring positions 1 and 3, respectively.",CHEMBL192008,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O],Cc1cccc(C)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NXXYKOUNUYWIHA-UHFFFAOYSA-N,11335.0,"This molecule is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992), This molecule is a hydroxytoluene., This molecule is a natural product found in Coffea arabica with data available., This molecule is found in alcoholic beverages. This molecule is present in whisky and coffee. This molecule is a flavouring ingredient. This molecule belongs to the family of Ortho Cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.",CHEMBL30106,,
+[C][=C][C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O],C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,,,,,,,,0.0,,0.0,,,BJVVMKUXKQHWJK-UHFFFAOYSA-N,8275.0,This molecule is a member of barbiturates.,CHEMBL1200802,,
+[O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12,,,,,,,,0.0,,0.0,,,XAPRFLSJBSXESP-UHFFFAOYSA-N,10239.0,This molecule is a member of quinolines.,CHEMBL219376,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1],COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,,,,,,,,0.0,,0.0,,,LHBHZALHFIQJGJ-CABCVRRESA-N,,,CHEMBL1872519,,
+[C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][=Branch2],CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,,,,,,,,0.0,,0.0,,,AMHPTVWBZSYFSS-UHFFFAOYSA-N,4019.0,This molecule is a member of piperidines.,CHEMBL3184479,,
+[C][C][C][=C][C][=C][C][C][Branch1][Ring2][C][C][O][=C][NH1][C][Ring1][N][=Ring1][Branch2],CCc1cccc2c(CCO)c[nH]c12,,,,,,,,0.0,,0.0,,,UVSDNCAZVSQJQA-UHFFFAOYSA-N,,,CHEMBL3182675,,
+[C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,,,,,,,,0.0,,0.0,,,WCJFBSYALHQBSK-UHFFFAOYSA-N,10090.0,This molecule is a diarylmethane.,CHEMBL346331,,
+[C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][Cl],Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,,,,,,,,0.0,,0.0,,,IZQGELJKDARDMZ-UHFFFAOYSA-N,,,CHEMBL3183862,,
+[C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,,,,,,,,0.0,,0.0,,,BAQKJENAVQLANS-UHFFFAOYSA-N,20395.0,This molecule is a member of morpholines.,CHEMBL2104316,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][Cl][C][=C][Ring1][N],CC(C)(C)c1ccc(C(=O)CCCCl)cc1,,,,,,,,0.0,,0.0,,,RLKSQLJFGCDUOX-UHFFFAOYSA-N,,,CHEMBL3185627,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VGZSUPCWNCWDAN-UHFFFAOYSA-N,1989.0,"This molecule is a white fluffy crystalline powder with almost no odor. (NTP, 1992)",CHEMBL1589,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RZVAJINKPMORJF-UHFFFAOYSA-N,1983.0,"This molecule is an odorless white crystalline solid. Bitter taste. pH (saturated aqueous solution) about 6. (NTP, 1992)",CHEMBL112,,
+[C][C][Branch1][C][N][=O],CC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLFVBJFMPXGRIB-UHFFFAOYSA-N,178.0,"This molecule appears as colorless crystals with a mousy odor (NTP, 1999). Low toxicity., This molecule is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid., This molecule is used primarily as a solvent and a plasticizer. Workers may be exposed in the plastics and chemical industries. It causes mild skin irritation from acute (short-term) exposure. No information is available on the chronic (long-term), reproductive/developmental, or carcinogenic effects of acetamide in humans. EPA has not classified acetamide for carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Convolvulus erinaceus, Marasmius oreades, and other organisms with data available., This molecule is found in red beetroot. This molecule (or acetic acid amide or ethanamide), CH3CONH2, the amide of acetic acid, is a white crystalline solid in pure form. It is produced by dehydrating ammonium acetate. This molecule has been shown to exhibit anti-microbial, anti-inflammatory, anti-arthritic and antibiotic functions. This molecule belongs to the family of Primary Carboxylic Acid Amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. (A3310, A3311, A3311, A3312)., This molecule is a mineral with formula of CH3CONH2. The corresponding IMA (International Mineralogical Association) number is IMA1974-039. The IMA symbol is Ace.",CHEMBL16081,,
+[C][C][=O],CC=O,0.0,,,1.0,,,,,0.0,,1.0,,IKHGUXGNUITLKF-UHFFFAOYSA-N,177.0,"This molecule appears as a clear colorless liquid with a pungent choking odor. Flash point -36 °F. Boiling point 69 °F. Density 6.5 lb / gal. Vapors are heaver than air and irritate the mucous membranes and especially the eyes. Used to make other chemicals., This molecule is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite., This molecule is mainly used as an intermediate in the synthesis of other chemicals. It is ubiquitous in the environment and may be formed in the body from the breakdown of ethanol. Acute (short-term) exposure to acetaldehyde results in effects including irritation of the eyes, skin, and respiratory tract. Symptoms of chronic (long-term) intoxication of acetaldehyde resemble those of alcoholism. This molecule is considered a probable human carcinogen (Group B2) based on inadequate human cancer studies and animal studies that have shown nasal tumors in rats and laryngeal tumors in hamsters., This molecule is a widespread, naturally occurring, colorless and flammable liquid with a suffocating smell. This molecule is found in various plants, ripe fruits, vegetables, cigarette smoke, gasoline and diesel exhaust. This substance is widely used in the manufacture of acetic acid, perfumes, dyes and drugs, as a flavoring agent and as an intermediate in the metabolism of alcohol. Acute exposure to its vapors results in irritation of the eyes, skin, and respiratory tract. This molecule is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is a colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. In the chemical industry, acetaldehyde is used as an intermediate in the production of acetic acid, certain esters, and a number of other chemicals. it is also an air pollutant resulting from combustion, such as automotive exhaust and tobacco smoke. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis. Small amounts of acetaldehyde are produced naturally through gut microbial fermentation. This molecule is produced through the action of alcohol dehydrogenase on ethanol and is somewhate more toxic than ethanol. This molecule is linked to most of the negative clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver, multiple forms of cancer, and alcoholism.",CHEMBL170365,,
+[C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C],COC(=O)/C=C\C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,LDCRTTXIJACKKU-ARJAWSKDSA-N,5271565.0,"This molecule is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It is functionally related to a methanol.",CHEMBL2259700,,
+[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,0.0,,1.0,,,,,,0.0,1.0,1.0,1.0,SJQBHPJLLIJASD-UHFFFAOYSA-N,14385.0,This molecule is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It is functionally related to a salicylanilide.,CHEMBL291338,,29619.0
+[C][C][=C][C][Branch2][Ring2][Ring1][S][C][C][S][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][=N][C][=Ring1][S][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O],Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,0.0,0.0,,,0.0,0.0,1.0,,0.0,,,,HWVNEWGKWRGSRK-UHFFFAOYSA-N,9934458.0,This molecule is a monocarboxylic acid.,CHEMBL38508,,18786.0
+[C][C][#N],CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEVYAHXRMPXWCK-UHFFFAOYSA-N,6342.0,"This molecule appears as a colorless limpid liquid with an aromatic odor. Flash point 42 °F. Density 0.783 g / cm3. Toxic by skin absorption. Less dense than water. Vapors are denser than air., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound., This molecule has many uses, including as a solvent, for spinning fibers, and in lithium batteries. It is primarily found in air from automobile exhaust and manufacturing facilities. Acute (short-term) inhalation exposure results in irritation of mucous membranes. Chronic (long-term) exposure results in central nervous system effects, such as headaches, numbness, and tremors. No data are available on its carcinogenic effects in humans; EPA has classified it as a Group D, not classifiable as to human carcinogenicity., This molecule is a chemical compound of cyanide.",CHEMBL45211,,
+[C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring2][C][C][N+1][Branch2][Ring1][Branch1][C][C][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][C][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][O][C],COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,DDHUTBKXLWCZCO-UHFFFAOYSA-N,40704.0,This molecule is a monoterpenoid.,CHEMBL1909324,,
+[C][=C][C][=C][Branch1][N][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],c1ccc(CCCc2ccncc2)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,1.0,1.0,0.0,AQIIVEISJBBUCR-UHFFFAOYSA-N,,,CHEMBL3186973,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],CC(=O)Nc1ccc(C)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PJEIIBXJUDOMAN-UHFFFAOYSA-N,,,CHEMBL3188564,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JETQIUPBHQNHNZ-NJBDSQKTSA-L,25271618.0,This molecule is a penicillinate anion. It is a conjugate base of a sulbenicillin.,,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)N2C1C(=O)[O-],
+[O][C][=C][C][=C][C][Branch2][#Branch1][Ring1][C][=C][N][=C][Branch2][=Branch1][#Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][C][Branch1][Ring2][NH1][Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][=C][C][Branch1][Ring2][N][=Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring2][#Branch2][NH1][Ring1][Branch1][C][C][Ring2][Ring2][N][=C][Ring2][Branch1][Ring1],Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc(n4)c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1,0.0,,1.0,,,0.0,0.0,,0.0,,,,LYPFDBRUNKHDGX-UHFFFAOYSA-N,60751.0,This molecule is a member of chlorins. It has a role as a photosensitizing agent.,,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,
+[N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][Ring1][C][S][S][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,YPZRWBKMTBYPTK-BJDJZHNGSA-N,65359.0,This molecule is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).,CHEMBL1372,,
+[C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0,1.0,,,1.0,1.0,0.0,,0.0,,,0.0,WYZDXEKUWRCKOB-YDSAWKJFSA-N,10633.0,This molecule is a 3-oxo-5alpha-steroid.,CHEMBL261514,,161854.0
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=O],CCOC(=O)CC(C(C)=O)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NKGFIBABDQHCHZ-UHFFFAOYSA-N,,,CHEMBL3560165,,
+[C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring2][Branch1],Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,,AOBORMOPSGHCAX-AZAGJHQNSA-N,71406.0,"D-Alpha-tocopheryl polyethylene glycol 1000 succinate (Tocofersolan, Vedrop), has been developed in Europe as an orally bioavailable source of vitamin E in children suffering from cholestasis. Cholestasis is the reduction or stoppage of bile flow, either to impaired secretion by hepatocytes (liver cells) or obstruction,.  Tocofersolan is a polyethylene glycol derivative of α-tocopherol and synthetic water-soluble version of [DB11251]. Tocofersolan is an oral treatment of vitamin E deficiency due to digestive malabsorption in pediatric patients with congenital chronic cholestasis or hereditary chronic cholestasis. It was approved by the European Medicines Agency (EMA) in June 2009 under the market name Vedrop. Moreover, the agent is capable of demonstrating antioxidant effects that make it a popular component to include in cosmetics and pharmaceuticals as well.  In addition to the above, tocofersolan has been studied as a promising application as an absorption enhancer in drug delivery [MSDS].",CHEMBL2355578,,
+[C][C][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][Branch1][C][C][C],CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,UISARWKNNNHPGI-UHFFFAOYSA-N,23480.0,This molecule is a diarylmethane.,CHEMBL363295,,
+[C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1],Cc1cccc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QUXLCYFNVNNRBE-UHFFFAOYSA-N,,,CHEMBL61591,,31127.0
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULQMPOIOSDXIGC-UHFFFAOYSA-N,,,,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,
+[O][=C][N][C][C][N][Ring1][Branch1][C][C][N][C][C][C][Branch2][Ring1][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,,GZKLJWGUPQBVJQ-UHFFFAOYSA-N,60149.0,"This molecule is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone.",CHEMBL12713,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,1.0,1.0,,,,0.0,0.0,,,,0.0,0.0,APGDTXUMTIZLCJ-CGVGKPPMSA-N,656804.0,"This molecule is a hemisuccinate resulting from the formal condensation of the 21-hydroxy group prednisolone with one of the carboxy groups of succinic acid. It is used to treat mild to moderate non-infectious eye allergies and inflammation, including damage caused by chemical and thermal burns. It has a role as an anti-inflammatory drug. It is a hemisuccinate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisolone and a succinic acid. It is a conjugate acid of a prednisolone succinate(1-).",CHEMBL485659,,
+[C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O],CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O,,,,,,,,0.0,,0.0,,,IVBHGBMCVLDMKU-RDNQGFKOSA-M,21680710.0,This molecule is a penicillinate anion. It is a conjugate base of a piperacillin.,,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O,
+[C][N][Branch1][Ring1][N][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CN(N=O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,AMTRFSFECFPSHF-UHFFFAOYSA-N,,,CHEMBL3186468,,
+[C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][O][C][C][C][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YOKPRDAUBGOISU-UHFFFAOYSA-N,,,CHEMBL2104537,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O],CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,1.0,ZCBJDQBSLZREAA-UHFFFAOYSA-N,26391.0,This molecule is an organic molecular entity.,CHEMBL2106004,,
+[C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=S][N][Branch1][C][C][C][C][=Branch1][C][=O][O][=C][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F],COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,LUBHDINQXIHVLS-UHFFFAOYSA-N,53359.0,This molecule is a member of naphthalenes. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor.,CHEMBL436,,
+[C][N][C][C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,KLOHYVOVXOUKQI-UHFFFAOYSA-N,27901.0,This molecule is a dialkylarylamine and a tertiary amino compound.,CHEMBL2105458,,
+[O][=C][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEIJFEGBUDEYSX-FZDBZEDMSA-N,91273.0,"This molecule is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+).",CHEMBL274047,,
+[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N],CC(COc1ccccc1)NN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNEXFJFTGQBXBJ-UHFFFAOYSA-N,71467.0,This molecule is an aromatic ether.,CHEMBL1909286,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][C][C][N][Branch2][Ring2][#C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2][C][C][Ring2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,0.0,,1.0,,1.0,1.0,,,0.0,,,0.0,PTXGHCGBYMQQIG-UHFFFAOYSA-N,4921.0,"This molecule is a carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a lipoxygenase inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic and a prodrug. It is a N-acylindole, an aromatic ether, a carboxylic ester, a N-alkylpiperazine, a member of benzamides and a member of monochlorobenzenes. It is functionally related to an indometacin and a proglumide.",CHEMBL2105825,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,,XXUJMEYKYHETBZ-UHFFFAOYSA-N,66067.0,This molecule is a phosphonic ester and an organic phosphonate.,CHEMBL2106820,,
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][#Branch2],CC(C)(O)c1ccc(C(C)(C)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LEARFTRDZQQTDN-UHFFFAOYSA-N,,,CHEMBL3187761,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,1.0,1.0,ICUTUKXCWQYESQ-UHFFFAOYSA-N,7547.0,"This molecule appears as fine white plates or white powder. (NTP, 1992)",CHEMBL1076347,,
+[C][C][C@H1][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][#Branch2],C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LPSXSORODABQKT-KYXWUPHJSA-N,,,CHEMBL3182174,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,0.0,,0.0,,,,,,0.0,,1.0,,FMUYQRFTLHAARI-UHFFFAOYSA-N,,,CHEMBL3183863,,
+[C][=C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],C=C[Si](OC)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NKSJNEHGWDZZQF-UHFFFAOYSA-N,,,,C=C[Si](OC)(OC)OC,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[O][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO,0.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,0.0,,0.0,ZHALDANPYXAMJF-UHFFFAOYSA-N,20701.0,"This molecule is a brown waxy solid. pH of 5% aqueous dispersion at 77 °F: 8.8-9.2. (NTP, 1992)",CHEMBL3182676,,
+[C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C],CN(C)CCN(C)CCN(C)C,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UKODFQOELJFMII-UHFFFAOYSA-N,18196.0,This molecule is a polyazaalkane. It is functionally related to a diethylenetriamine.,CHEMBL3183641,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Oc1ccc(Cl)c(Cl)c1,0.0,0.0,,0.0,,1.0,0.0,1.0,0.0,0.0,1.0,0.0,WDNBURPWRNALGP-UHFFFAOYSA-N,7258.0,"This molecule appears as needles (from benzene, petroleum ether) or light brown and yellow crystals. Odor threshold 100 micrograms/liter. Taste threshold 0.3 micrograms/liter in water. (NTP, 1992)",CHEMBL1549385,,
+[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Oc1c(Cl)cccc1Cl,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HOLHYSJJBXSLMV-UHFFFAOYSA-N,6899.0,"This molecule is a white crystalline solid with a strong odor. Odor threshold concentration: 0.003 mg/L at 86 °F; 200 micrograms/liter at 68-72 °F. Taste threshold concentration: 0.0002 mg/L. (NTP, 1992)",CHEMBL282597,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],Cc1ccccc1C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BTFQKIATRPGRBS-UHFFFAOYSA-N,10722.0,"This molecule is a clear liquid. (NTP, 1992), This molecule is a tolualdehyde compound with the methyl substituent at the 2-position. It has a role as a plant metabolite., This molecule is a natural product found in Cichorium endivia, Artemisia minor, and other organisms with data available.",CHEMBL1487138,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],Oc1cc(Cl)cc(Cl)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,,VPOMSPZBQMDLTM-UHFFFAOYSA-N,11571.0,"Prisms (from petroleum ether) or pink crystals. (NTP, 1992)",CHEMBL314566,,
+[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Oc1cccc(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,UMPSXRYVXUPCOS-UHFFFAOYSA-N,11334.0,"This molecule appears as brown crystals (from ligroin, benzene). Taste threshold concentration 0.00004 mg/L. Odor threshold concentration 0.03 mg/L. (NTP, 1992)",CHEMBL16656,,
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Clc1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZPQOPVIELGIULI-UHFFFAOYSA-N,10943.0,"This molecule is a colorless liquid. Sinks in water. (USCG, 1999)",CHEMBL45235,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],Oc1cc(Cl)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,RANCECPPZPIPNO-UHFFFAOYSA-N,66.0,"Prisms (from benzene, petroleum ether) or white crystals. Odor threshold 30 micrograms/liter at 68-72 °F; 33 micrograms/liter at 86 °F. Taste threshold 0.5 micrograms/liter. (NTP, 1992)",CHEMBL1565192,,303150.0
+[C][C][C][C][S][C][C][C][C],CCCCSCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HTIRHQRTDBPHNZ-UHFFFAOYSA-N,11002.0,This molecule is an aliphatic sulfide.,CHEMBL3561568,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,NEKOXWSIMFDGMA-UHFFFAOYSA-N,36606.0,This molecule is a C-nitro compound.,CHEMBL1256728,,
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C],CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,USKHCLAXJXCWMO-UHFFFAOYSA-N,71823.0,This molecule is a member of phenothiazines.,CHEMBL2008544,,
+[C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][=C][Ring1][N][C][C][C][C][Ring1][=C],c1cc2c(c(NC3=NCCN3)c1)CCCC2,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QQJLHRRUATVHED-UHFFFAOYSA-N,5524.0,This molecule is a member of tetralins.,CHEMBL32573,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][S][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BWSSMIJUDVUASQ-UHFFFAOYSA-N,2348.0,"This molecule is a benzothiadiazine, a sulfonamide, a secondary amino compound, an organochlorine compound and a member of benzenes.",CHEMBL1562084,,
+[C][C][Branch1][C][C][C][Branch1][C][C][N][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][N][C][Ring2][Ring1][Ring1][=O],CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CABMTIJINOIHOD-UHFFFAOYSA-N,54739.0,"This molecule is a quinolinemonocarboxylic acid that is quinoline-3-carboxylic acid which is substituted by a 4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl group at position 2. It is a quinolinemonocarboxylic acid, an imidazolone and a monocarboxylic acid.",CHEMBL1447880,,273277.0
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P],O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,FGXWKSZFVQUSTL-UHFFFAOYSA-N,3151.0,"This molecule is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.",CHEMBL219916,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O],Clc1ccccc1-c1nc(-c2ccncc2)no1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,YXVGPSQAIBDQJD-UHFFFAOYSA-N,,,CHEMBL1402420,,
+[O][=C][Branch1][C][O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,0.0,0.0,0.0,OFPXSFXSNFPTHF-UHFFFAOYSA-N,4614.0,This molecule is a long acting nonsteroidal antiinflammatory drug (NSAID) available by prescription only which is used for therapy of chronic arthritis. This molecule has been linked to rare instances of idiosyncratic drug induced liver disease.,CHEMBL1071,,
+[C][C][C@][C][C][C][N][C][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][C@@H1][Ring1][S][Ring2][Ring1][Ring2],CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,0.0,0.0,0.0,1.0,0.0,,0.0,,0.0,0.0,0.0,1.0,WYJAPUKIYAZSEM-MOPGFXCFSA-N,71203.0,This molecule is an alkaloid.,CHEMBL1892145,,
+[C][C][C][C][O][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C],CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,0.0,,0.0,,,0.0,,1.0,0.0,,,0.0,HKPHPIREJKHECO-UHFFFAOYSA-N,31677.0,"This molecule is an aromatic amide that is 2-choro-N-(2,6-diethylphenyl)acetamide in which the amide nitrogen has been replaced by a butoxymethyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an aromatic amide, an organochlorine compound and a tertiary carboxamide. It is functionally related to a N-phenylacetamide.",CHEMBL1399036,,260790.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Ring1][=N][=N][C][Branch1][C][C][Branch1][C][C][C],CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,0.0,,0.0,,,0.0,,0.0,0.0,,,,PRLVTUNWOQKEAI-UHFFFAOYSA-N,50367.0,"This molecule is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis.",CHEMBL3186631,,
+[O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C(O)Cc1c[nH]c2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SEOVTRFCIGRIMH-UHFFFAOYSA-N,802.0,"This molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate.",CHEMBL82411,,
+[O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=Cc1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UOQXIWFBQSVDPP-UHFFFAOYSA-N,68023.0,"CID is 68023,compound_name is 4-Fluorobenzaldehyde,cid_paras is 68023,Molecular_Weight is 124.11,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 124.032442941,Monoisotopic_Mass is 124.032442941,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 95.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183207,,406416.0
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O],CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,HEFNNWSXXWATRW-UHFFFAOYSA-N,3672.0,"This molecule is a commonly used nonsteroidal antiinflammatory (NSAID) drug which is available both by prescription and over-the-counter. This molecule is considered to be among the safest NSAIDs and is generally well tolerated but can, nevertheless, rarely cause clinically apparent and serious acute liver injury.",CHEMBL521,,
+[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2cccnc12,0.0,0.0,0.0,,0.0,,,1.0,0.0,1.0,0.0,1.0,MCJGNVYPOGVAJF-UHFFFAOYSA-N,1923.0,"This molecule appears as white to off-white or faintly yellow crystalline powder. Phenolic odor. (NTP, 1992)",CHEMBL310555,,
+[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]ccc2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SIKJAQJRHWYJAI-UHFFFAOYSA-N,798.0,"This molecule is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Tetrastigma hemsleyanum, Lonicera japonica, and other organisms with data available.",CHEMBL15844,,
+[C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl],CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,QYMMJNLHFKGANY-UHFFFAOYSA-N,38779.0,This molecule is a pale yellow liquid with garlic-like odor. Corrosive. Used as an insecticide.,CHEMBL2138242,,
+[C][N][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][Ring2][Ring1][=N],CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0.0,0.0,,,,0.0,,,0.0,0.0,,0.0,WZHJKEUHNJHDLS-QTGUNEKASA-N,28693.0,"This molecule is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist, a dopamine agonist and a geroprotector. It is an ergoline alkaloid and a carbamate ester.",CHEMBL19215,,
+[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,BGRJTUBHPOOWDU-NSHDSACASA-N,688272.0,"This molecule is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has a role as a dopaminergic antagonist, an antidepressant, an antiemetic and an antipsychotic agent. It is an enantiomer of a (R)-(+)-sulpiride.",CHEMBL267044,,
+[O][C][C][O],OCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LYCAIKOWRPUZTN-UHFFFAOYSA-N,174.0,"This molecule is a synthetic liquid substance that absorbs water. It is odorless, but has a sweet taste. This molecule is used to make antifreeze and de-icing solutions for cars, airplanes, and boats. It is also used in hydraulic brake fluids and inks used in stamp pads, ballpoint pens, and print shops., This molecule is a clear, colorless syrupy liquid. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams., This molecule is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol., Ethylene glycol has many uses, including as antifreeze in cooling and heating systems, in hydraulic brake fluids, and as a solvent. Acute (short-term) exposure of humans to ethylene glycol by ingesting large quantities causes three stages of health effects: central nervous system (CNS) depression, followed by cardiopulmonary effects, and later renal damage. The only effects noted in one study of individuals exposed to low levels of ethylene glycol by inhalation for about a month were throat and upper respiratory tract irritation. Rats and mice chronically (long-term) exposed to ethylene glycol in their diet exhibited signs of kidney toxicity and liver effects. Several studies of rodents exposed orally or by inhalation showed ethylene glycol to be fetotoxic. An epidemiologic study on renal cancer mortality did not find an increased risk for workers exposed to ethylene glycol. EPA has not classified ethylene glycol for carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis vinifera with data available., This molecule is an alcohol with two -OH groups (a diol), a chemical compound widely used as an automotive antifreeze. Ethylene glycol is toxic, and its accidental ingestion should be considered a medical emergency. (L1023)",CHEMBL457299,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNQLUTRBYVCPMQ-UHFFFAOYSA-N,7500.0,"This molecule is a colorless, flammable liquid that smells like gasoline. It is found in natural products such as coal tar and petroleum and is also found in manufactured products such as inks, insecticides, and paints. This molecule is used primarily to make another chemical, styrene. Other uses include as a solvent, in fuels, and to make other chemicals., This molecule appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals., This molecule is an alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum., This molecule is mainly used in the manufacture of styrene. Acute (short-term) exposure to ethylbenzene in humans results in respiratory effects, such as throat irritation and chest constriction, irritation of the eyes, and neurological effects such as dizziness. Chronic (long-term) exposure to ethylbenzene by inhalation in humans has shown conflicting results regarding its effects on the blood. Animal studies have reported effects on the blood, liver, and kidneys from chronic inhalation exposure to ethylbenzene. Limited information is available on the carcinogenic effects of ethylbenzene in humans. In a study by the National Toxicology Program (NTP), exposure to ethylbenzene by inhalation resulted in an increased incidence of kidney and testicular tumors in rats, and lung and liver tumors in mice. EPA has classified ethylbenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to an ethyl group. This molecule is a constituent of petroleum and coal tar and is used as either a petroleum additive or a chemical intermediate in the production of polystyrene. High level exposure to airborne ethylbenzene is associated with eye and throat irritation., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an organic compound with the formula C6H5CH2CH3. This aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, which in turn is used for making polystyrene, a commonly used plastic material. Although often present in small amounts in crude oil, ethylbenzene is produced in bulk quantities by combining benzene and ethylene in an acid-catalyzed chemical reaction. It is one ingredient of cigarette. The acute toxicity of ethylbenzene is low, with an LD50 of about 4 grams per kilogram of body weight. The longer term toxicity and carcinogenicity is ambiguous. Eye and throat sensitivity can occur when high level exposure to ethylbenzene in the air occurs. At higher level exposure, ethylbenzene can cause dizziness.",CHEMBL371561,,116105.0
+[C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(CCl)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,DNXXUUPUQXSUFH-UHFFFAOYSA-N,,,CHEMBL3185006,,
+[C][C][N][Branch1][Ring1][N][=O][C][Branch1][C][N][=O],CCN(N=O)C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUSGACRLAFQQRL-UHFFFAOYSA-N,12967.0,This molecule appears as yellow-pink crystals or off-white powder. Sensitive to light.,CHEMBL167667,,
+[C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1OC1(C)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,LQKRYVGRPXFFAV-UHFFFAOYSA-N,6501.0,"This molecule is a clear, colorless to yellowish liquid with a strawberry-like odor. (NTP, 1992)",CHEMBL1890407,,
+[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGHNJXZEOKUKBD-SQOUGZDYSA-N,10690.0,This molecule is a gluconic acid having D-configuration. It has a role as a chelator and a Penicillium metabolite. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.,CHEMBL464345,,
+[O][=S][=Branch1][C][=O][O][C][C][O][Ring1][=Branch1],O=S1(=O)OCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZPFAVCIQZKRBGF-UHFFFAOYSA-N,,,CHEMBL3186939,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,0.0,0.0,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,WURBVZBTWMNKQT-UHFFFAOYSA-N,39385.0,"This molecule is a colorless to pale yellow crystalline solid with a slight odor. (NTP, 1992), This molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether., This molecule is a natural product found in Colletotrichum gloeosporioides with data available., This molecule is a fungicide used to control powdery mildew, rusts, and other infections in many crops. It is also a pesticide transformation product. Its mode of action is systemic with protective, curative and eradicant action. It disrupts membrane function. As a seed treatment, it is used on barley, corn, cotton, oats, rye, sorghum, and wheat. In fruit it is used on pineapple and banana. Non-food uses include pine seedlings, Christmas trees, turf, ornamental plants, and landscaping.",CHEMBL520897,,
+[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2],CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,RRZXIRBKKLTSOM-VRFQAOMKSA-N,,,,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,
+[C][O][C][=C][C][=C][Branch2][=Branch1][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O][C],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GUMSHIGGVOJLBP-SLRPQMTOSA-N,5284419.0,"This molecule is a flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a monohydroxyflavanone, a dimethoxyflavanone, a disaccharide derivative, a flavanone glycoside, a rutinoside, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones. It is functionally related to a hesperidin.",CHEMBL3184988,,
+[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,WTTJVINHCBCLGX-NQLNTKRDSA-N,5284421.0,This molecule is a fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It is functionally related to a linoleic acid.,CHEMBL3183866,,
+[C][C][O][C][Ring1][Ring1][C][C][C][C][Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2],CC1OC1C1CCC2(C)OC2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIEDFHHVUWKOEV-UHFFFAOYSA-N,,,CHEMBL3187590,,
+[C][O][S][Branch1][C][C][=Branch1][C][=O][=O],COS(C)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MBABOKRGFJTBAE-UHFFFAOYSA-N,4156.0,"This molecule is a colorless to amber liquid. (NTP, 1992)",CHEMBL313493,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C],C=C(C)C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VVQNEPGJFQJSBK-UHFFFAOYSA-N,6658.0,"This molecule appears as a clear colorless liquid. Slightly soluble in water and floats on water. Vapors heavier than air. Vapors irritate the eyes and respiratory system. Containers must be heavily insulated or shipped under refrigeration. An inhibitor such as hydroquinone, hydroquinone methyl ester and dimethyl t-butylphenol is added to keep the chemical from initiating polymerization. The chemical may polymerize exothermically if heated or contaminated with strong acid or base. If the polymerization takes place inside a container, the container may rupture violently. Used to make plastics.",CHEMBL49996,,
+[C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O],Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,0.0,,1.0,,1.0,0.0,,1.0,0.0,0.0,1.0,,FYXKXZFTZBYYNP-UHFFFAOYSA-N,31426.0,"This molecule appears as pale yellow needles or light yellow solid. (NTP, 1992)",CHEMBL1331312,,
+[C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1],CN(N=O)C(=N)N[N+](=O)[O-],0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,VZUNGTLZRAYYDE-UHFFFAOYSA-N,135436526.0,"This molecule appears as a yellow powder. Melting point 244 °F. Decomposes above 212 °F. A suspected carcinogen. Extremely hazardous as a mutagen. Avoid skin contact and inhalation of of vapors. Usually stored frozen (below 32 °F) in polyethylene bottles that are tightly closed and contained in a metal can. May decomposed during prolonged storage and develop sufficient pressure in a closed container to explode. Keep away from heat, sparks, and open flame.",CHEMBL440287,,
+[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WGQKYBSKWIADBV-UHFFFAOYSA-N,7504.0,"This molecule is a colorless to light yellow liquid with a strong odor of ammonia. Floats and mixes with water. (USCG, 1999)",CHEMBL522,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=[N+]([O-])c1ccc(O)cc1,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BTJIUGUIPKRLHP-UHFFFAOYSA-N,980.0,This molecule appears as a white to light yellow crystalline solid. Contact may severely irritate skin and eyes. Poisonous by ingestion and moderately toxic by skin contact.,CHEMBL14130,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CN(C)c1ccc(C=O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,,0.0,BGNGWHSBYQYVRX-UHFFFAOYSA-N,7479.0,"This molecule is a member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.",CHEMBL3188333,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O],CCN(CC)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BFSVOASYOCHEOV-UHFFFAOYSA-N,7497.0,"This molecule appears as a colorless liquid. Flash point 103-140 °F. Less dense than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Causes burns to the skin, eyes and mucous membranes.",CHEMBL1183,,
+[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Cc1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZYHIOPPLUPUJF-UHFFFAOYSA-N,7422.0,This molecule appears as yellow crystals that melt at 59 °F to a yellow liquid. Often therefore encountered as a liquid. Flash point 223 °F. Boiling point 450 °F. Insoluble in water. Toxic by inhalation and ingestion.,CHEMBL114059,,68452.0
+[C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],Cc1ccc(N(C)C)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GYVGXEWAOAAJEU-UHFFFAOYSA-N,7471.0,This molecule appears as a clear colorless liquid with an aromatic odor. Density 0.937 g / cm3 (Lancaster) and insoluble in water. Hence floats on water. Toxic by skin absorption and inhalation. May release toxic vapors when burned.,CHEMBL1462714,,
+[O][=N+1][Branch1][C][O-1][O-1].[NH4+1],O=[N+]([O-])[O-].[NH4+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DVARTQFDIMZBAA-UHFFFAOYSA-O,22985.0,"This molecule is commercially available both as a colorless crystalline solid and processed into prills for specific applications. Soluble in water. Does not readily burn but will do so if contaminated with combustible material. Accelerates the burning of combustible material. Produces toxic oxides of nitrogen during combustion. Used to make fertilizers and explosives, and as a nutrient in producing antibiotics and yeast.",CHEMBL1500032,,
+[C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch2][Ring1][C][P][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][=C][Branch1][C][C][N][Ring2][Ring2][N],CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,NSVFSAJIGAJDMR-UHFFFAOYSA-N,119171.0,"This molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with the hydroxy group of 2-[benzyl(phenyl)amino]ethanol. It is a C-nitro compound, a carboxylic ester, a tertiary amino compound and a dihydropyridine.",CHEMBL2074922,,
+[C][C][=C][S][C][=Ring1][Branch1],c1ccsc1,,,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YTPLMLYBLZKORZ-UHFFFAOYSA-N,8030.0,"This molecule appears as a colorless liquid with an unpleasant odor. Insoluble in water and slightly denser than water. Flash point 30 °F. Vapors heavier than air. Irritates the skin, eyes, and mucous membranes. Used to make pharmaceuticals and dyes.",CHEMBL278958,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,BJJXHLWLUDYTGC-ANULTFPQSA-N,27812.0,This molecule is an oxo steroid.,CHEMBL1868702,,
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BOVGTQGAOIONJV-UHFFFAOYSA-N,3475.0,"This molecule is a N-sulfonylurea. It has a role as a hypoglycemic agent, a radical scavenger and an insulin secretagogue.",CHEMBL427216,,127835.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][Ring2][Ring1][=C][Branch1][C][C][C],COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,LLJFMFZYVVLQKT-UHFFFAOYSA-N,91610.0,This molecule is a member of isoquinolines.,CHEMBL383634,,
+[C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][=C],Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZKUDBRCEOBOWLF-UHFFFAOYSA-N,32778.0,This molecule is a sulfonamide.,CHEMBL2106618,,
+[C][C][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O],CC(C)[C@H]1CC[C@@H](C)CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NFLGAXVYCFJBMK-RKDXNWHRSA-N,70962.0,This molecule is an isomenthone. It is an enantiomer of a (-)-isomenthone.,CHEMBL2272092,,
+[O][=C][Branch1][C][O][C][S],O=C(O)CS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWERGRDVMFNCDR-UHFFFAOYSA-N,1133.0,This molecule appears as a colorless liquid with an unpleasant odor. Density 1.325 g / cm3. Used to make permanent wave solutions and depilatories. Corrosive to metals and tissue.,CHEMBL116455,,
+[C][O][C][C][C][C][=C][O][Ring1][=Branch1],COC1CCC=CO1,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,XCYWUZHUTJDTGS-UHFFFAOYSA-N,,,CHEMBL3181867,,
+[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][=Branch1][C][=O][O],CC(CO)(CO)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PTBDIHRZYDMNKB-UHFFFAOYSA-N,78501.0,This molecule is a 3-hydroxy carboxylic acid.,CHEMBL3183172,,
+[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLFNLZLINWHATN-UHFFFAOYSA-N,62551.0,This molecule is a poly(ethylene glycol).,CHEMBL1229766,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],COC(=O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNBADRVTZLEFNH-UHFFFAOYSA-N,7151.0,This molecule is a member of pyridines and an aromatic carboxylic acid.,CHEMBL379845,,
+[C][C][=C][N][=C][Branch2][N][=N][C][=C][N][=C][Branch2][O][Ring2][C][Branch1][C][C][=C][N][Branch2][Ring1][S][Co+1][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C][Branch2][=Branch1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring2][Ring1][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C@@H1][Ring2][Ring1][C][O][C][Branch1][C][C][N][=C][Ring2][=Branch1][O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][N][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring2][#Branch1][=Branch2][Branch1][C][C][C][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring2][Branch2][=Branch1][Branch1][C][C][C][C][Branch1][C][N][=O],CC1=C2N=C(C=C3N=C(C(C)=C4N([Co+]C[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H](n5cnc6cc(C)c(C)cc65)[C@@H]4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.0,0.0,ZIHHMGTYZOSFRC-CXGXMSGESA-L,,,,CC1=C2N=C(C=C3N=C(C(C)=C4N([Co+]CC5OC(n6cnc7c(N)ncnc76)C(O)C5O)C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,
+[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][=Branch1][=N][=O],CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O,0.0,,,,,0.0,1.0,,,,1.0,1.0,IUAYMJGZBVDSGL-XNNAEKOYSA-N,73357.0,This molecule is a homodetic cyclic peptide.,CHEMBL373496,,
+[C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RIWRFSMVIUAEBX-UHFFFAOYSA-N,10558618.0,"cid is 10558618,compound_name is N-(113C)methyl-1-phenylmethan(15N)amine,cid_paras is 10558618,Molecular_Weight is 123.17,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 123.089539084,Monoisotopic_Mass is 123.089539084,Topological_Polar_Surface_Area is 12,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 65,Isotope_Atom_Count is 2,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1338,,
+[C][N][Branch1][C][C][C][C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C],CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,WSEQXVZVJXJVFP-FQEVSTJZSA-N,146570.0,"This molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.",CHEMBL1508,,
+[C][C@H1][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][N][Ring2][Ring1][Branch2][C],C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C,,,,,,,,0.0,,0.0,,,GPLGAQQQNWMVMM-MYAJQUOBSA-N,441082.0,"This molecule is a steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. It has a role as an antibacterial agent, an antimalarial, a H3-receptor antagonist and a plant metabolite. It is a steroid alkaloid and a tertiary amino compound. It is functionally related to a conanine.",CHEMBL191703,,116501.0
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HVJKZICIMIWFCP-UHFFFAOYSA-N,7651.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3184059,,
+[C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(O)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RIWRBSMFKVOJMN-UHFFFAOYSA-N,,,CHEMBL3183743,,
+[C][C][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)OC/C=C/c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,KGDJMNKPBUNHGY-RMKNXTFCSA-N,,,CHEMBL3188117,,
+[N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=N],NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,,0.0,JDLYOFUDIKMYBL-UHFFFAOYSA-N,,,CHEMBL3183740,,
+[C][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(=O)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WFNDDSQUKATKNX-UHFFFAOYSA-N,7658.0,This molecule is the butanoate ester of 2-phenylethanol. It has a role as a metabolite. It is functionally related to a 2-phenylethanol.,CHEMBL3187974,,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C=Cc1ccccc1)OCCc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,MJQVZIANGRDJBT-UHFFFAOYSA-N,7659.0,"This molecule is a natural product found in Alnus firma, Alnus pendula, and other organisms with data available.",CHEMBL3184894,,
+[C][O][C][=C][C][=C][Branch2][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch2],COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,0.0,0.0,,,,0.0,,,0.0,0.0,0.0,0.0,NJXZWIIMWNEOGJ-WEWKHQNJSA-N,9895468.0,"This molecule has been used in trials studying the treatment of Anxiety Disorders, Depressive Disorder, and Major Depressive Disorder.",CHEMBL582857,,
+[O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1],O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RXLOZRCLQMJJLC-UHFFFAOYSA-N,,,CHEMBL559478,,195791.0
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(=O)OCC=Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLKQSZIWHVEARN-UHFFFAOYSA-N,5355851.0,This molecule is a natural product found in Solanum habrochaites with data available.,CHEMBL3183375,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCCCC1CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IPBFYZQJXZJBFQ-UHFFFAOYSA-N,7704.0,"This molecule is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is a gamma-lactone, a tetrahydrofuranone and a volatile organic compound.",CHEMBL3559967,,
+[N][C][C][S],NCCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UFULAYFCSOUIOV-UHFFFAOYSA-N,6058.0,"This molecule is a simple aminothiol molecule that is used to treat nephropathic cystinosis, due to its ability to decrease the markedly elevated and toxic levels of intracellular cystine that occur in this disease and cause its major complications. This molecule has been associated with serum enzyme elevations when given intravenously in high doses, but it has not been shown to cause clinically apparent acute liver injury.",CHEMBL602,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][S][Ring1][S][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BOCUKUHCLICSIY-UHFFFAOYSA-N,2910.0,"This molecule is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent.",CHEMBL61593,,
+[N][C@@H1][C][O][N][C][Ring1][Branch1][=O],N[C@@H]1CONC1=O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYDCUQKUCUHJBH-UWTATZPHSA-N,6234.0,"This molecule is a broad spectrum antibiotic used as a second line agent for treatment of drug resistant tuberculosis, always in combination with other antituberculosis agents. This molecule is appears to have little or no hepatotoxic potential, but it is usually used in combination with agents that are known to be hepatotoxic, and its role in the reported cases of liver injury with combination therapy cannot always be excluded.",CHEMBL771,,
+[C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JJCFRYNCJDLXIK-UHFFFAOYSA-N,2913.0,This molecule is a first generation antihistamine used in the treatment of allergic rhinitis and urticaria and as an appetite stimulant. This molecule has been linked to rare instances of clinically apparent liver injury.,CHEMBL516,,
+[O][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OC1CN2CCC1CC2)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AHKAOMZZTQULDS-UHFFFAOYSA-N,,,CHEMBL121932,,74051.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][N][Ring1][O],Cc1ccc2c(c1)C1CN(C)CCC1N2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CYJQCYXRNNCURD-UHFFFAOYSA-N,,,CHEMBL2106105,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][O][C][C][O],COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,GJPICJJJRGTNOD-UHFFFAOYSA-N,104865.0,This molecule is an endothelin receptor antagonist used in the therapy of pulmonary arterial hypertension (PAH). This molecule has been associated with serum enzyme elevations during therapy and with rare instances of clinically apparent acute liver injury.,CHEMBL957,,
+[O][=C][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][C][C][C][Ring1][=Branch1],O=C1CCCCC1CN1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PRFPQYGTPKDLHJ-UHFFFAOYSA-N,197861.0,This molecule is a member of piperidines.,CHEMBL2005520,,
+[C][C][=C][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][/C][O-1][C][=Branch1][C][=O][O][Ring1][O],CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFOHQPYIBGPKGL-FNORWQNLSA-M,,,,CC1=CC(=O)C(=C(C)[O-])C(=O)O1,
+[N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][Ring1][#Branch2],Nc1ccc([As](=O)([O-])O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XKNKHVGWJDPIRJ-UHFFFAOYSA-M,9548831.0,This molecule is the conjugate base of arsenilic acid. It is a conjugate base of an arsanilic acid.,,Nc1ccc([As](=O)([O-])O)cc1,
+[C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCc1ccc(O)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,KNDDEFBFJLKPFE-UHFFFAOYSA-N,16143.0,This molecule is a member of phenols.,CHEMBL149752,,
+[O][C@H1][C][O][C@@H1][C@H1][Branch1][C][O][C][O][C@H1][Ring1][=Branch2][Ring1][=Branch1],O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLDXJTOLSGUMSJ-JGWLITMVSA-N,12597.0,This molecule is an organic molecular entity.,CHEMBL1200660,,
+[F][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=Branch1],Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,ZMYFCFLJBGAQRS-UHFFFAOYSA-N,3317081.0,"This molecule is an epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is an epoxide, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of triazoles.",CHEMBL3184033,,
+[O][C@H1][Branch1][Ring1][C][Br][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Br],O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VFKZTMPDYBFSTM-KVTDHHQDSA-N,656655.0,This molecule is an alcohol and an organobromine compound.,CHEMBL447629,,
+[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O],Cc1cccc([N+](=O)[O-])c1C(=O)O,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CCXSGQZMYLXTOI-UHFFFAOYSA-N,16097.0,"This molecule appears as pale yellow needles or tan powder. (NTP, 1992)",CHEMBL1300395,,235478.0
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I],CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YVPYQUNUQOZFHG-UHFFFAOYSA-M,3862646.0,This molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.,,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Cc1ccc(N)cc1[N+](=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GDIIPKWHAQGCJF-UHFFFAOYSA-N,8390.0,This molecule appears as a orange-red or yellow crystalline solid. Insoluble in water. May be toxic by ingestion. Used to make dyes and pigments.,CHEMBL1350617,,
+[O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O],OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WQZGKKKJIJFFOK-GASJEMHNSA-N,5793.0,"This molecule is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose.",CHEMBL1222250,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1c(C(=O)O)cccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,YPQAFWHSMWWPLX-UHFFFAOYSA-N,16096.0,"This molecule appears as fine needles or light beige powder. (NTP, 1992)",CHEMBL1487536,,
+[C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N],CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GDLBFKVLRPITMI-UHFFFAOYSA-N,3019.0,"This molecule is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.",CHEMBL181,,
+[N][C][C@@H1][C][C][C@@H1][Branch1][C][N][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][O][Ring2][Ring1][=N],NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1,1.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,JJCQSGDBDPYCEO-XVZSLQNASA-N,470999.0,"This molecule is a kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It is functionally related to a kanamycin B.",CHEMBL560976,,
+[C][C][O][C][C][N][C][Branch1][=N][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBUZBQVCBVDWKX-UHFFFAOYSA-N,3219.0,"This molecule is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug.",CHEMBL594,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl],NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,HMEDEBAJARCKCT-UHFFFAOYSA-N,2273.0,"This molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.",CHEMBL1097235,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][C][N][Branch1][C][C][C][C@H1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][N][C][C][Ring2][Ring1][=C],COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ACRHBAYQBXXRTO-OAQYLSRUSA-N,132999.0,This molecule is a small molecule inhibitor of the If ion channel which is used to decrease the heart rate in patients with symptomatic heart failure who have a resting heart rate above 70 beats per minute despite optimal doses or intolerance of beta blockers. This molecule has not been associated with serum enzyme elevations during therapy or with instances of clinically apparent liver injury.,CHEMBL471737,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLZWOWYOHUKJIG-BPUTZDHNSA-N,5464343.0,"This molecule is a member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a dipeptide, a member of imidazolidines, a dicarboxylic acid monoester, a secondary amino compound, an ethyl ester and a N-acylurea.",CHEMBL317094,,
+[C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][/C][=Branch1][P][=C][\C][C][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1],CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DHSUYTOATWAVLW-WFVMDLQDSA-M,45480604.0,This molecule is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is a conjugate base of a cilastatin.,,CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][S][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][S][=O],CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,FIQOFIRCTOWDOW-BJLQDIEVSA-N,443874.0,This molecule is a dipeptide.,CHEMBL2110627,,
+[C][C][C][C][C][/C][=C][\C][C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=C][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Ring2][Ring1][P][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][=Branch1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O],CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,YMWQIYMUNZBOOV-DOZYEWNNSA-N,163191862.0,This molecule is a natural product found in Actinoplanes teichomyceticus with data available.,,CCCCCC=CCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,
+[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],S=C(NC1CCCCC1)NC1CCCCC1,0.0,0.0,0.0,,,0.0,0.0,,0.0,1.0,1.0,0.0,KAJICSGLHKRDLN-UHFFFAOYSA-N,727200.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL1606127,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,UMKANAFDOQQUKE-UHFFFAOYSA-N,20848.0,"This molecule is a light yellow to orange solid with a mild odor. Sinks in water. (USCG, 1999)",CHEMBL1256763,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][Ring1][Branch1][=O],CCCCCCCCCCCCN1CCCC1=O,0.0,0.0,1.0,,,,,,0.0,,,,NJPQAIBZIHNJDO-UHFFFAOYSA-N,62459.0,This molecule is pyrrolidin-2-one substituted at nitrogen by an n-dodecyl group. It has a role as an epitope.,CHEMBL3186490,,
+[C][C][C][C][C][C][C][C][N][Branch1][C][C][C][C][C][C][C][C][C][C],CCCCCCCCN(C)CCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YJLYANLCNIKXMG-UHFFFAOYSA-N,78202.0,This molecule is a tertiary amino compound.,CHEMBL3185381,,
+[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)C(c1ccccc1)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DIZKGJLRHOCMTP-UHFFFAOYSA-N,,,CHEMBL3188003,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1],CCOC(=O)N1CCC(=O)CC1,,,,,,,,0.0,,0.0,,,LUBGFMZTGFXIIN-UHFFFAOYSA-N,,,,CCOC(=O)N1CCC(=O)CC1,
+[C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(Oc1cccc(Cl)c1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNTJKQDWYXUTLZ-UHFFFAOYSA-N,7542.0,This molecule is a herbicide belonging to the phenoxypropionic class of compounds. It is rarely used. It is absorbed by foliage but not significantly translocated.,CHEMBL43642,,
+[O][=C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2],O=Cc1ccc(F)c(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FAHZIKXYYRGSHF-UHFFFAOYSA-N,,,CHEMBL3183572,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][/C][=C][/C][C@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2],O=C(O)c1cccc(/C=C2/C[C@H]3[C@H](C[C@@H](O)[C@@H]3/C=C/[C@@H](O)C3CCCCC3)O2)c1,0.0,,0.0,0.0,0.0,0.0,1.0,,0.0,,,0.0,ZLJOKYGJNOQXDP-OZUBPDBUSA-N,6540632.0,"cid is 6540632,compound_name is 3-[(E)-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid,cid_paras is 6540632,Molecular_Weight is 398.5,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 398.20932405,Monoisotopic_Mass is 398.20932405,Topological_Polar_Surface_Area is 87,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 635,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2104890,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S],O=C(O)c1ccccc1S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NBOMNTLFRHMDEZ-UHFFFAOYSA-N,5443.0,This molecule is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).,CHEMBL119888,,
+[C][=C][O][C][C][O][C][C][O][C][=C],C=COCCOCCOC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SAMJGBVVQUEMGC-UHFFFAOYSA-N,,,CHEMBL3183169,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UQZVCDCIMBLVNR-LRGCSWIWSA-N,,,CHEMBL3183005,,
+[O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OCC(O)COc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MXOAEAUPQDYUQM-UHFFFAOYSA-N,7697.0,"This molecule is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.",CHEMBL388751,,
+[C][N][Branch1][C][C][C][C][C][N][C][C][C][#N],CN(C)CCCNCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YALMGFWDBZZMMB-UHFFFAOYSA-N,,,CHEMBL3182958,,
+[O][=P][Branch1][C][O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(O)(O)Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CMPQUABWPXYYSH-UHFFFAOYSA-N,12793.0,This molecule is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite. It is a conjugate acid of a phenyl phosphate(2-).,CHEMBL26128,,
+[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,IPEHSCPRVOWQFQ-UHFFFAOYSA-N,116814.0,"CID is 116814,compound_name is 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide,cid_paras is 116814,Molecular_Weight is 268.38,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 268.12454906,Monoisotopic_Mass is 268.12454906,Topological_Polar_Surface_Area is 71.8,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 358.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188952,,
+[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C],C=CC(=O)OCCOCCOCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,FTALTLPZDVFJSS-UHFFFAOYSA-N,,,CHEMBL3184039,,
+[C][=C][Branch1][C][C][C@H1][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][Ring2][Ring1][C][=O][O][Ring2][Ring1][#Branch2],C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,,1.0,JUVIOZPCNVVQFO-HBGVWJBISA-N,6758.0,"This molecule appears as colorless to brownish crystals or a white to brownish-white crystalline powder. Has neither odor nor taste. (NTP, 1992)",CHEMBL429023,,
+[N][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,0.0,,0.0,,,,,1.0,,1.0,1.0,1.0,AFAIELJLZYUNPW-UHFFFAOYSA-N,11293.0,"These molecules is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+).",CHEMBL1368322,,252829.0
+[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][N],Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,WVYMEHMNEMRCEL-UHFFFAOYSA-N,146014632.0,"cid is 146014632,compound_name is 4-[(4-Aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,cid_paras is 146014632,Molecular_Weight is 301.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 301.157897619,Monoisotopic_Mass is 301.157897619,Topological_Polar_Surface_Area is 75.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 517.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL220998,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,
+[C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][Branch1][=C][/C][=N][/N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch2][C],CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,JQXXHWHPUNPDRT-KBVDROCUSA-N,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][C][/N][=C][/C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C],CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,0.0,,,1.0,,0.0,,1.0,0.0,1.0,,1.0,IWWWBRIIGAXLCJ-KRUMMXJUSA-N,,,CHEMBL1652627,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,VYGQUTWHTHXGQB-FFHKNEKCSA-N,5280531.0,"This molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is used in cosmetic products to treat various skin disorders such as acne, skin aging, wrinkles, dark spots, and also protect against psoriasis. It has a role as an Escherichia coli metabolite, a human xenobiotic metabolite and an antioxidant. It is a retinyl palmitate and an all-trans-retinyl ester. It is functionally related to an all-trans-retinol.",CHEMBL1675,,
+[C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,QGNJRVVDBSJHIZ-QHLGVNSISA-N,638034.0,This molecule is an acetate ester. It is functionally related to an all-trans-retinol.,CHEMBL486193,,168146.0
+[C][O][Si][Branch1][C][C][Branch1][Ring1][O][C][O][C],CO[Si](C)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BFXIKLCIZHOAAZ-UHFFFAOYSA-N,,,CHEMBL3182654,,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],O=C1Nc2ccccc2C1=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,JXDYKVIHCLTXOP-UHFFFAOYSA-N,7054.0,"This molecule is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.",CHEMBL326294,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][=Branch1],CCN(CC)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIXSDMKDSYXUMJ-UHFFFAOYSA-N,,,CHEMBL3182110,,
+[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ncccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SMWDFEZZVXVKRB-UHFFFAOYSA-N,7047.0,"This molecule appears as a colorless liquid with a peculiar odor. Slightly denser than water. Contact may irritate to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL14474,,
+[C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],CCC(=O)c1c(O)cc(O)cc1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PTHLEKANMPKYDB-UHFFFAOYSA-N,3362.0,This molecule is an organic molecular entity.,CHEMBL1605835,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=[N+]([O-])c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IQUPABOKLQSFBK-UHFFFAOYSA-N,6947.0,"This molecule is a yellow solid. Sinks in and mixes slowly with water. (USCG, 1999)",CHEMBL14205,,
+[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,KJCVRFUGPWSIIH-UHFFFAOYSA-N,7005.0,This molecule is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.,CHEMBL122617,,72674.0
+[O][=N][N][C][C][C][C][C][Ring1][=Branch1],O=NN1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UWSDONTXWQOZFN-UHFFFAOYSA-N,7526.0,This molecule appears as light yellow oil or liquid. May be a carcinogen.,CHEMBL165244,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],O=c1c2ccccc2oc2ccccc12,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNELGWHKGNBSMD-UHFFFAOYSA-N,7020.0,This molecule is the parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9. It has a role as an insecticide.,CHEMBL186784,,111451.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=O],Cc1ccccc1N=O,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TWLBRQVYXPMCFK-UHFFFAOYSA-N,,,CHEMBL3184586,,
+[O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][O][C][=C][C][Branch1][C][O][=C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][P][C][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C(O)CN(CC(=O)O)CC1=CC2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,0.0,,0.0,0.0,,0.0,,,0.0,,,0.0,VTCREYDLZYKOEO-UHFFFAOYSA-N,,,CHEMBL2355722,,
+[C][N][Branch1][C][C][P][=Branch1][C][=O][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],CN(C)P(=O)(N(C)C)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNOIPBMMFNIUFM-UHFFFAOYSA-N,12679.0,"This molecule is a clear colorless to light amber liquid with a spicy odor. (NTP, 1992)",CHEMBL3187047,,
+[C][C][C][C][C][C][Branch1][C][N][=O],CCCCCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALBYIUDWACNRRB-UHFFFAOYSA-N,12332.0,"This molecule appears as colorless crystals. (NTP, 1992), This molecule is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It is functionally related to a hexanoic acid.",CHEMBL1523958,,
+[C][C][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C],CCCCCCOc1cc(C)c(O)c(C)c1C,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,1.0,0.0,ATMNQRRJNBCQJO-UHFFFAOYSA-N,119193.0,"This molecule is under investigation in clinical trial NCT01548391 (A Phase I Clinical Study Study of the Safety, Tolerability, and Pharmacokinetics of HX-1171 in Healthy Male Subjects).",CHEMBL3182532,,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,0.0,0.0,0.0,,,0.0,1.0,,0.0,1.0,1.0,1.0,ACGUYXCXAPNIKK-UHFFFAOYSA-N,3598.0,"This molecule appears as a white free-flowing odorless powder. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL496,,
+[C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCC(O)CCCCCCCCCCC(=O)OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RVWOWEQKPMPWMQ-UHFFFAOYSA-N,,,CHEMBL2139695,,
+[C][C][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][C][C],CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SCABKEBYDRTODC-UHFFFAOYSA-N,,,CHEMBL2132625,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=S][S-1],CC(C)OC(=S)[S-],0.0,0.0,0.0,,,0.0,,0.0,0.0,1.0,,0.0,UOJYYXATTMQQNA-UHFFFAOYSA-M,4914451.0,"cid is 4914451,compound_name is Carbonodithioic acid, O-(1-methylethyl) ester, ion(1-),cid_paras is 4914451,Molecular_Weight is 135.2,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 134.99383219,Monoisotopic_Mass is 134.99383219,Topological_Polar_Surface_Area is 42.3,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is -1,Complexity is 64.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)OC(=S)[S-],
+[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][Cl],CCc1cccc(CC)c1N(COC)C(=O)CCl,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,,,,XCSGPAVHZFQHGE-UHFFFAOYSA-N,2078.0,This molecule is a crystalline solid. Melting point 104-106 °F (40-41 °C). Used as a herbicide.,CHEMBL1414154,,
+[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][S][C],CNC(=O)ON=C(C)SC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UHXUZOCRWCRNSJ-UHFFFAOYSA-N,4109.0,"This molecule is a white crystalline solid with slight sulfurous smell. Used as a nematocide, and an insecticide on vegetables, tobacco, cotton, alfalfa, soy beans, and corn. (EPA, 1998)",CHEMBL3085419,,
+[C][O][C][=C][C][=C][Branch2][=Branch1][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QUQPHWDTPGMPEX-QJBIFVCTSA-N,10621.0,"This molecule is a disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a mutagen. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside, a member of 4'-methoxyflavanones and a rutinoside. It is functionally related to a hesperetin.",CHEMBL449317,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],Cc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZPTVNYMJQHSSEA-UHFFFAOYSA-N,7473.0,"This molecule appears as a yellow liquid with a weak aromatic odor. Toxic. Insoluble in water. Combustible but may take some effort to ignite. Produces toxic oxides of nitrogen when burned. In a spill, immediate steps should be taken to limit its spread to the environment. Can easily penetrate the soil and contaminate groundwater or nearby streams. Used to make other chemicals.",CHEMBL155320,,92763.0
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],O=S(=O)([O-])CCN1CCN(CCO)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKMHFZQWWAIEOD-UHFFFAOYSA-M,3725082.0,This molecule is a HEPES. It is a conjugate base of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid and a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.,,O=S(=O)([O-])CCN1CCN(CCO)CC1,
+[C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring2][Ring1][=N][Br],Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,0.0,0.0,0.0,,,0.0,0.0,,,0.0,,0.0,FRPHFZCDPYBUAU-UHFFFAOYSA-N,6451.0,This molecule is a member of benzofurans.,CHEMBL145704,,
+[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][O].[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][O],N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,,0.0,1.0,0.0,YBVNFKZSMZGRAD-UHFFFAOYSA-N,8813.0,"This molecule appears as odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5. (NTP, 1992)",CHEMBL361506,,
+[C][C@][C][/C][=Branch1][Ring1][=C][/O][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0,1.0,0.0,,1.0,1.0,,1.0,0.0,1.0,,,ICMWWNHDUZJFDW-DHODBPELSA-N,5281034.0,"This molecule is a 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has a role as an anabolic agent, an androgen and an anti-anaemic agent. It is a 17beta-hydroxy steroid, an enone, a tertiary alcohol, an enol, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid.",CHEMBL1200585,,
+[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],O=C(CCCCCCC(=O)Nc1ccccc1)NO,0.0,,0.0,,,0.0,0.0,,1.0,0.0,0.0,1.0,WAEXFXRVDQXREF-UHFFFAOYSA-N,5311.0,"This molecule is an oral histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous T cell lymphoma. This molecule is associated with modest rate of minor serum enzyme elevations during therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL98,,
+[C][C][C][O][C][Branch1][Branch1][O][C][C][C][O][C][C][C],CCCOC(OCCC)OCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWNXXQFJBALKAX-UHFFFAOYSA-N,,,CHEMBL3184354,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O],COC(=O)CCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UOBSVARXACCLLH-UHFFFAOYSA-N,12328.0,This molecule is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.,CHEMBL3183809,,
+[N][C][C][=C][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1],Nc1cc[nH]c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OPTASPLRGRRNAP-UHFFFAOYSA-N,597.0,"This molecule is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine., This molecule is a pyrimidine base found in DNA and RNA that pairs with guanine., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Streptomyces antibioticus, Salmonella enterica, and other organisms with data available.",CHEMBL15913,,
+[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C],CC[N+](CC)(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBXCPBUEXACCNR-UHFFFAOYSA-N,5413.0,This molecule is a quaternary ammonium ion.,CHEMBL9324,,
+[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Cl],CCOC(=O)CC(=O)CCl,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,,,,OHLRLMWUFVDREV-UHFFFAOYSA-N,,,CHEMBL3187729,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SAPGBCWOQLHKKZ-UHFFFAOYSA-N,,,CHEMBL3183323,,
+[C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CNCCc1ccccn1,,,,,,,,,,0.0,,,UUQMNUMQCIQDMZ-UHFFFAOYSA-N,2366.0,"This molecule is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound.",CHEMBL24441,,
+[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N].[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,HBUGUKMTZDSVIK-QHUNOZLZSA-L,156610540.0,"cid is 156610540,compound_name is CID 156610540,cid_paras is 156610540,Molecular_Weight is 482.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 482.17293854,Monoisotopic_Mass is 482.17293854,Topological_Polar_Surface_Area is 98.7,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is -2,Complexity is 265,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1,
+[C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O],CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,GTHHLZDYRHLACN-UHFFFAOYSA-N,11954258.0,"cid is 11954258,compound_name is Thiethylperazine Malate,cid_paras is 11954258,Molecular_Weight is 667.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 15,Rotatable_Bond_Count is 12,Exact_Mass is 667.22333686,Monoisotopic_Mass is 667.22333686,Topological_Polar_Surface_Area is 250,""Unit"":""Ų"",Heavy_Atom_Count is 45,Formal_Charge is 0,Complexity is 584,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes",CHEMBL2359670,,
+[N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch2][Branch1][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][Ring1][S][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SYLKGLMBLAAGSC-KUDFPVQQSA-M,24776146.0,"cid is 24776146,compound_name is Cefsulodin sodium salt hydrate,cid_paras is 24776146,Molecular_Weight is 531.5,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 531.06443092,Monoisotopic_Mass is 531.06443092,Topological_Polar_Surface_Area is 227,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is -1,Complexity is 1040.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C3SC2)cc1,
+[C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F],CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,0.0,,,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,MGCCHNLNRBULBU-QGLAHWQJSA-N,,,CHEMBL2358115,,
+[C][C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][=C].[N][C][C][O],Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,,,,,,,,,,1.0,,,MBRHNTMUYWQHMR-UHFFFAOYSA-N,38911.0,"This molecule is the olamine salt form of ciclopirox, a synthetic, broad-spectrum antifungal agent with additional antibacterial and anti-inflammatory activities. Ciclopirox exerts its action by binding to and chelating trivalent cations, such as Fe3+ and Al3+, thereby inhibiting the availability of essential co-factors for enzymes. This may lead to a loss of activity of enzymes that are essential for cellular metabolism, organization of cell wall structure and other crucial cell functions. In addition, ciclopirox exerts its anti-inflammatory activity by inhibiting 5-lipoxygenase and cyclooxygenase (COX).",CHEMBL242580,,145226.0
+[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O].[C][O][C][Branch1][C][N][Branch1][Ring1][C][O][C][O],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO,0.0,,,0.0,,,0.0,,0.0,,0.0,0.0,RLFNJGOHWGRCER-RZHHZEQLSA-N,,,CHEMBL3186668,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O-1],CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JTWOMNBEOCYFNV-RSUWNVLCSA-M,,,,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-],
+[C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],C[C@H](N)[C@H](O)c1cccc(O)c1,,,,,,,,0.0,,0.0,,,WXFIGDLSSYIKKV-RCOVLWMOSA-N,5906.0,"This molecule is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.",CHEMBL1201319,,
+[C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][Ring1][S],c1cc(OCC2CO2)cc(OCC2CO2)c1,0.0,0.0,0.0,,,0.0,,1.0,0.0,,0.0,1.0,WPYCRFCQABTEKC-UHFFFAOYSA-N,7586.0,This molecule appears as clear yellow or straw-yellow viscous liquid. Boiling point 172 °C; density 1.21 g / cm3. Possible carcinogen.,CHEMBL1338613,,
+[O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],O=C1CCc2ccccc2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VMUXSMXIQBNMGZ-UHFFFAOYSA-N,660.0,"This molecule is a white to pale yellow clear oily liquid with a sweet odor. Solidifies around room temperature. (NTP, 1992)",CHEMBL89306,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CC1(C)OC(=O)NC1=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JYJFNDQBESEHJQ-UHFFFAOYSA-N,3081.0,This molecule is an oxazolidinone.,CHEMBL1099,,
+[C][N][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C],CNC(=O)CSP(=S)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MCWXGJITAZMZEV-UHFFFAOYSA-N,3082.0,"This molecule appears as a white crystalline solid, with a camphor-like odor, white to grayish crystals for technical product. This material is a contact and systemic organophosphate insecticide effective against a broad range of insects and mites when applied on a wide range of crops. It has not been produced in the U.S. since 1982. (EPA, 1998)",CHEMBL1569524,,304346.0
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.0,,0.0,,,0.0,,,0.0,1.0,1.0,1.0,JFIOVJDNOJYLKP-UHFFFAOYSA-N,2406.0,"This molecule appears as white or grayish white crystalline powder with a very faint aromatic or phenolic odor. (NTP, 1992)",CHEMBL290106,,
+[Br][C][Branch1][C][Br][C][Branch1][C][Br][Branch1][C][Br][Br],BrC(Br)C(Br)(Br)Br,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,1.0,OGVPXEPSTZMAFF-UHFFFAOYSA-N,,,CHEMBL3183363,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][N][S][Ring1][N][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMDGGSIALPNSEE-UHFFFAOYSA-N,3647.0,"This molecule is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide., A thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p822), This molecule is a Thiazide Diuretic. The physiologic effect of hydroflumethiazide is by means of Increased Diuresis., This molecule is an intermediate-acting benzothiadiazine sulfonamide derivative belonging to the class of the thiazide diuretics.",CHEMBL1763,,
+[Cl][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Branch1][C][Cl][=C][Ring1][O],Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,KZSNBJMYJWDVTK-UHFFFAOYSA-N,25607.0,"This molecule is a white crystalline powder. (NTP, 1992)",CHEMBL1560541,,301961.0
+[C][C][C][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][=C],CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GKCBAIGFKIBETG-UHFFFAOYSA-N,5411.0,This molecule is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.,CHEMBL698,,
+[C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,,,0.0,0.0,BZEWSEKUUPWQDQ-UHFFFAOYSA-N,3180.0,This molecule is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.,CHEMBL1201217,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2],COC(=O)C1CCC(C(=O)OC)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LNGAGQAGYITKCW-UHFFFAOYSA-N,,,CHEMBL1894902,,
+[C][N][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][C][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PNRAZZZISDRWMV-UHFFFAOYSA-N,15967.0,This molecule is an alkylbenzene.,CHEMBL3187091,,
+[C][C][C][Branch1][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)(CN(C)C)OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDMBBCOBEAVDAO-UHFFFAOYSA-N,10767.0,This molecule is a benzoate ester.,CHEMBL1740065,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,0.0,,0.0,,,0.0,,,0.0,,,0.0,LPMBTLLQQJBUOO-KTKRTIGZSA-N,,,CHEMBL15712,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1],CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,IOYZYMQFUSNATM-UHFFFAOYSA-N,5456.0,This molecule is a member of methoxybenzenes.,CHEMBL1201322,,
+[C][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C],CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,CAJIGINSTLKQMM-UHFFFAOYSA-N,6843.0,This molecule is a benzoate ester.,CHEMBL1195,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,YUGZHQHSNYIFLG-UHFFFAOYSA-N,10831.0,This molecule is a carbamate ester.,CHEMBL338667,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,WWYNJERNGUHSAO-XUDSTZEESA-N,13109.0,"This molecule is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It is functionally related to a norgestrel. It is an enantiomer of a dexonorgestrel.",CHEMBL1389,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1],O=[N+]([O-])c1ccccc1[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IQUPABOKLQSFBK-UHFFFAOYSA-M,4191617.0,This molecule is the conjugate base of 2-nitrophenol; major apecies at pH 7.3. It is a conjugate base of a 2-nitrophenol.,,O=[N+]([O-])c1ccccc1[O-],
+[C][C][O][C][=Branch1][C][=O][C][Br],CCOC(=O)CBr,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PQJJJMRNHATNKG-UHFFFAOYSA-N,7748.0,"This molecule appears as a clear, colorless liquid. A lachrymator. Toxic by ingestion, inhalation and skin absorption; a strong irritant of the skin. Insoluble in water and soluble in alcohol, benzene, and ether.",CHEMBL1085948,,220897.0
+[N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],NCC(O)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LRCXRAABFLIVAI-UHFFFAOYSA-N,4538.0,This molecule is a member of phenols.,CHEMBL358040,,
+[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2],Oc1cc(Cl)c(Cl)c(Cl)c1,0.0,,0.0,,,,,,0.0,1.0,1.0,,GBNHEBQXJVDXSW-UHFFFAOYSA-N,11859.0,"This molecule appears as needles (from ligroin) or off-white solid. (NTP, 1992)",CHEMBL1484480,,
+[C][C][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,YWYQTGBBEZQBGO-YMQZRTQWSA-N,12358742.0,"cid is 12358742,compound_name is (3S,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol,cid_paras is 12358742,Molecular_Weight is 320.5,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 320.271530387,Monoisotopic_Mass is 320.271530387,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 463,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187703,,
+[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring2][Ring1][Branch1],C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VDCRFBBZFHHYGT-IOSLPCCCSA-N,135410906.0,"This molecule is a guanine ribonucleotide derivative with immunostimulatory and immunomodulatory activity. This molecule undergoes facilitated transport across the plasma membrane into the cytoplasmic compartment of the cell and acts intracellularly, bypassing the biochemical steps involved in the membrane signal transduction pathway used by Ag or anti-IgM Abs to activate B cells. This agent activates the Toll-like receptor 7 (TLR7), a member of the TLR family of pathogen-associated molecular pattern recognition receptors thereby activating the innate immune system. This activation requires endosomal maturation and recognition is restricted to TLR7. As a result, loxoribine induces cycling B cells to proliferate and differentiate non-specifically and recruit antigen-reactive B cells to undergo differentiation to antibody production, markedly amplifying the underlying response in the process.",CHEMBL292008,,
+[C][C][=C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C],CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,1.0,KBPHJBAIARWVSC-HJYCLHCESA-N,,,,CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C,
+[C][C][Branch1][C][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,FBMYKMYQHCBIGU-UHFFFAOYSA-N,51045.0,This molecule has been investigated in Heart Failure.,CHEMBL321582,,
+[C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][=C][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][#Branch1][O][C][C],CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0.0,0.0,1.0,,,0.0,0.0,,,,0.0,0.0,NGIFHAUKQGDVSR-UHFFFAOYSA-N,,,CHEMBL1450290,,
+[C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch2][C],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,,,,1.0,,0.0,,0.0,,0.0,0.0,JKQQZJHNUVDHKP-FQJIPJFPSA-N,10476437.0,This molecule is a corticosteroid hormone.,CHEMBL2106773,,
+[C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O],Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,LNXXSBRGLBOASF-UHFFFAOYSA-N,,,CHEMBL165090,,
+[C][N][C][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,QDGIAPPCJRFVEK-UHFFFAOYSA-N,,,CHEMBL1883563,,
+[N][Pt][Branch1][C][N][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O][Ring1][N],N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,YAYRGNWWLMLWJE-UHFFFAOYSA-L,,,,N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1,
+[C][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P],CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VXLCNTLWWUDBSO-UHFFFAOYSA-N,15763.0,"This molecule is a benzothiadiazine., This molecule is a benzothiadiazine sulfonamide derivative belonging to the class of the thiazide diuretics.",CHEMBL2106262,,359300.0
+[C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C],CCCC(=O)OCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PQLMXFQTAMDXIZ-UHFFFAOYSA-N,7795.0,This molecule is the butanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol.,CHEMBL3187370,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N],Cc1ccccc1NC(=N)NC(=N)N,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SQZCAOHYQSOZCE-UHFFFAOYSA-N,,,CHEMBL3183356,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],C1=Cc2ccccc2C1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YBYIRNPNPLQARY-UHFFFAOYSA-N,7219.0,"This molecule appears as a colorless liquid derived from coal tar. Fp: -2 °C; bp:182 °C. Density 0.997 g cm-3. Insoluble in water but soluble in organic solvents., This molecule is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene., This molecule is a natural product found in Vaccinium macrocarpon, Terminalia chebula, and other organisms with data available., This molecule is a flammable polycyclic hydrocarbon. It is composed of a benzene ring fused with a cyclopentene ring. This aromatic liquid is colorless although samples often are pale yellow. The principal industrial use of indene is in the production of indene/coumarone thermoplastic resins.",CHEMBL192812,,
+[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C(O)C(=O)Cc1c[nH]c2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,RSTKLPZEZYGQPY-UHFFFAOYSA-N,803.0,This molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.,CHEMBL485012,,190579.0
+[O][=Se][Branch1][C][O][O],O=[Se](O)O,0.0,0.0,,,,0.0,,1.0,,0.0,1.0,1.0,MCAHWIHFGHIESP-UHFFFAOYSA-N,1091.0,"This molecule appears as colorless solid, transparent, colorless crystals. Used as a reagent for alkaloids and as an oxidizing agent. Isotope is used in labeling radiopharmaceuticals. (EPA, 1998)",CHEMBL2009089,,
+[N][C][Branch1][C][N][=Se],NC(N)=[Se],0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IYKVLICPFCEZOF-UHFFFAOYSA-N,,,CHEMBL3187603,,
+[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,1.0,1.0,WHQCHUCQKNIQEC-UHFFFAOYSA-N,2333.0,"This molecule is a nonpurine xanthine oxidase inhibitor used for the treatment of gout, but never approved for use in the United States because of concerns over reports of acute liver injury and deaths with its use.",CHEMBL388590,,
+[C][C][C][C][=Branch1][Branch1][=N][O][C][C][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][C][Branch1][C][C][S][C][C][C][C][Ring1][=N][=O],CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CSPPKDPQLUUTND-UHFFFAOYSA-N,135491830.0,This molecule is an oily odorless liquid. Non corrosive. Used as an herbicide.,CHEMBL3186232,,
+[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWMLJOLKUYYJFJ-VFUOTHLCSA-M,,,,O=C([O-])C(O)C(O)C(O)C(O)C(O)CO,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CC(C)CCCCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,,0.0,0.0,1.0,,0.0,,0.0,0.0,XDOFQFKRPWOURC-UHFFFAOYSA-N,21859.0,"This molecule is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is functionally related to a heptadecanoic acid.",CHEMBL1865303,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WYMSBXTXOHUIGT-UHFFFAOYSA-N,9395.0,"Reddish-yellow oily liquid with a faint fruity odor. (NTP, 1992)",CHEMBL23838,,
+[C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C],CCOS(=O)(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DENRZWYUOJLTMF-UHFFFAOYSA-N,6163.0,"This molecule appears as a clear colorless liquid with a peppermint odor. Burns, though may be difficult to ignite. Corrosive to metals and tissue. It is a potent alkylating agent. Flash point is 104 °C (219 °F) [Aldrich MSDS].",CHEMBL163100,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][Ring1][P][C],COS(=O)(=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XQEMNBNCQVQXMO-UHFFFAOYSA-M,39424.0,"This molecule is a pyrazole herbicide. It is a derivative of difenzoquat. It is used as a postemergence herbicide to control wild oats in alfalfa, wheat and barley.",CHEMBL1867054,,
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QQQYTWIFVNKMRW-UHFFFAOYSA-N,37123.0,This molecule appears as colorless to yellow crystals. Used as a selective insecticide.,CHEMBL49338,,
+[C][C][=C][C][=C][Branch1][Ring2][N][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2],Cc1ccc(NC=O)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JOFDPSBOUCXJCC-UHFFFAOYSA-N,92363.0,This molecule is a methylbenzene.,CHEMBL3185750,,
+[C][C][=C][C][=C][Branch1][Ring1][C][=O][S][Ring1][#Branch1],Cc1ccc(C=O)s1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,VAUMDUIUEPIGHM-UHFFFAOYSA-N,61663.0,This molecule is a member of thiophenes.,CHEMBL3186212,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][Branch1][C][C][C],CC1(C)C2CCC3(C2)[C@H]1C(=O)CCC3(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VCOCESNMLNDPLX-JYHUIVOISA-N,,,,CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],CC(=O)c1ccc2c(c1)CCCC2,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,VEPUKHYQNXSSKV-UHFFFAOYSA-N,,,CHEMBL3188542,,
+[C][=C][C][=Branch1][C][=O][C][C][C][C][C],C=CC(=O)CCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLTVSWGXIAYTHO-UHFFFAOYSA-N,61346.0,This molecule is an olefinic compound. It is functionally related to an acrylic acid.,CHEMBL3186486,,
+[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(=O)CCc1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZJLGGWGVLADDN-UHFFFAOYSA-N,62098.0,This molecule is a member of benzodioxoles.,CHEMBL3184992,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C],C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WCDGWAIZRYMVOW-UHFFFAOYSA-N,240119.0,This molecule is a natural product found in Humulus lupulus with data available.,CHEMBL3183593,,
+[C][N][C][Branch1][C][C][=O],CNC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OHLUUHNLEMFGTQ-UHFFFAOYSA-N,6582.0,This molecule is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It is functionally related to an acetamide.,CHEMBL11544,,
+[C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][=C][Ring1][O],COc1ccc(CCC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PCBSXBYCASFXTM-UHFFFAOYSA-N,61007.0,This molecule is a member of methoxybenzenes.,CHEMBL3184371,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2],Cc1ccc2c(c1)OCC(=O)CO2,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SWUIQEBPZIHZQS-UHFFFAOYSA-N,,,CHEMBL3187905,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1],CCCC1CCCC(=O)O1,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,FYTRVXSHONWYNE-UHFFFAOYSA-N,12777.0,This molecule is a delta-lactone.,CHEMBL3182050,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][O][Ring1][=Branch1],CCOc1ccccc1OCC1CNCCO1,,,,,,,,0.0,,0.0,,,YWPHCCPCQOJSGZ-UHFFFAOYSA-N,5666.0,This molecule is an aromatic ether.,CHEMBL306700,,
+[C][O][C][=C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][C][Ring1][Branch2][=C][Ring1][N],COc1ccc2cc(C=O)ccc2c1,,,,,,,,0.0,,0.0,,,VZBLASFLFFMMCM-UHFFFAOYSA-N,,,CHEMBL3561749,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C],CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,,,,,,,,0.0,,0.0,,,UDKICLZCJWQTLS-UHFFFAOYSA-N,72137.0,This molecule is an amidobenzoic acid.,CHEMBL2105549,,
+[O][=C][Branch2][Ring2][Ring2][N][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,,,,,,,,0.0,,0.0,,,KGFYHTZWPPHNLQ-UHFFFAOYSA-N,6433119.0,"cid is 6433119,compound_name is 5-chloro-N-((2-oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)thiophene-2-carboxamide,cid_paras is 6433119,Molecular_Weight is 435.9,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 435.0655696,Monoisotopic_Mass is 435.0655696,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 645,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183768,,
+[C][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)N(CC(=O)N(C)C)c1ccccc1,,,,,,,,0.0,,0.0,,,KEVKBVWYVMVEBG-UHFFFAOYSA-N,19536.0,This molecule is an amino acid amide.,CHEMBL3184273,,
+[O][=C][Branch1][C][O][C][C][C][C][Ring1][Ring2],O=C(O)C1CCC1,,,,,,,,0.0,,0.0,,,TXWOGHSRPAYOML-UHFFFAOYSA-N,,,CHEMBL3560137,,
+[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,,,,,,,,0.0,,0.0,,,DGCPIBPDYFLAAX-YTAGXALCSA-N,188304.0,This molecule is an oligopeptide.,CHEMBL3272563,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1],CC(Cc1ccccc1)N(C)Cc1ccco1,,,,,,,,0.0,,0.0,,,DLGIIZAHQPTVCJ-UHFFFAOYSA-N,26762.0,This molecule is a member of amphetamines.,CHEMBL2107558,,
+[C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][Branch1][Ring1][O][C][C][C][C@@H1][Ring1][N][Ring1][Branch2],CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12,,,,,,,,0.0,,0.0,,,IUWKNLFTJBHTSD-QIKJAYGVSA-N,9883915.0,This molecule is a steroid. It derives from a hydride of an estrane.,CHEMBL3184850,,
+[O][=C][Branch1][Branch1][C][C][C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCCl)c1ccc(F)cc1,,,,,,,,0.0,,0.0,,,HXAOUYGZEOZTJO-UHFFFAOYSA-N,,,CHEMBL3561872,,
+[C][C@][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring2][Ring1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,1.0,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GFNANZIMVAIWHM-OBYCQNJPSA-N,31307.0,"This molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.",CHEMBL1451,,
+[C][N][S][C][=C][C][Ring1][Branch1][=O],Cn1sccc1=O,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,BEGLCMHJXHIJLR-UHFFFAOYSA-N,39800.0,"This molecule is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.",CHEMBL1620780,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],CNC(=O)Oc1ccccc1C1OCCO1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SDKQRNRRDYRQKY-UHFFFAOYSA-N,23421.0,This molecule is a member of benzenes.,CHEMBL3188645,,
+[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,DBPWSSGDRRHUNT-CEGNMAFCSA-N,6238.0,"This molecule is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a progesterone.",CHEMBL1062,,
+[C][C][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=Branch2][O],CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,0.0,,0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,,HBBVCKCCQCQCTJ-UHFFFAOYSA-N,6603901.0,This molecule is an aromatic ketone.,CHEMBL153057,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,0.0,0.0,,,,0.0,,,,,1.0,,AMFGWXWBFGVCKG-UHFFFAOYSA-N,15284.0,This molecule is a diarylmethane.,CHEMBL1600257,,
+[C][=C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C=C(C)CS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XEEYSDHEOQHCDA-UHFFFAOYSA-M,3262020.0,"cid is 3262020,compound_name is 2-Propene-1-sulfonic acid, 2-methyl-, ion(1-),cid_paras is 3262020,Molecular_Weight is 135.16,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 135.01159025,Monoisotopic_Mass is 135.01159025,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is -1,Complexity is 159,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(C)CS(=O)(=O)[O-],
+[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N],NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QEFAQIPZVLVERP-UHFFFAOYSA-N,151075.0,"This molecule is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.",CHEMBL1021,,
+[C][Si][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDNXAGOHLKHJOA-UHFFFAOYSA-N,,,CHEMBL3185542,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][S],CCCCOC(=O)CCS,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,MGFFVSDRCRVHLC-UHFFFAOYSA-N,,,CHEMBL3186821,,
+[C][C][C][C][C][C][C][C][O][C][C][C][N],CCCCCCCCOCCCN,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,RDCAZFAKCIEASQ-UHFFFAOYSA-N,,,CHEMBL3183992,,
+[C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch2][Ring1][Ring2][C][P][=Branch1][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C],CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ODTQUKVFOLFLIQ-UHFFFAOYSA-N,,,CHEMBL3183026,,
+[O][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=Cc1ccc(Cl)c([N+](=O)[O-])c1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,0.0,0.0,HETBKLHJEWXWBM-UHFFFAOYSA-N,,,CHEMBL51664,,26642.0
+[N][C][=N][C][=Branch1][C][=S][NH1][NH1][Ring1][=Branch1],Nc1nc(=S)[nH][nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZUUZPAYWFIBDF-UHFFFAOYSA-N,,,CHEMBL3187666,,
+[C][=C][C][=Branch1][C][=O][N][C][O][C][C][Branch1][C][C][C],C=CC(=O)NCOCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KCTMTGOHHMRJHZ-UHFFFAOYSA-N,,,CHEMBL3187434,,
+[C][C][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][=N][Branch1][C][C][C],CC1=Nc2ccc3ccccc3c2C1(C)C,0.0,0.0,,,,0.0,0.0,0.0,0.0,1.0,1.0,0.0,WJZSZXCWMATYFX-UHFFFAOYSA-N,,,CHEMBL1405775,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,VAPSMQAHNAZRKC-PQWRYPMOSA-N,68741.0,This molecule is a steroid acid.,CHEMBL138225,,81838.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][Ring2],CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1,,,,,,,,1.0,,0.0,,,KLLIVCPQDTYMLC-UHFFFAOYSA-N,,,,CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1,
+[C][C][Branch2][Ring1][Ring2][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,,,,,,,,0.0,,0.0,,,VFAVNRVDTAPBNR-UHFFFAOYSA-N,5464344.0,"This molecule is a member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a dipeptide, a member of imidazolidines, a secondary amino compound, a dicarboxylic acid and a N-acylurea. It is functionally related to an imidapril.",CHEMBL3184451,,
+[C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],Cc1coc2ccccc2c1=O,,,,,,,,0.0,,0.0,,,ABJKIHHNDMEBNA-UHFFFAOYSA-N,66569.0,This molecule is a member of chromones.,CHEMBL2105215,,
+[O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][Ring1][#C][=O],O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,,,,,,,,0.0,,0.0,,,ISPVACVJFUIDPD-UHFFFAOYSA-N,11780942.0,"cid is 11780942,compound_name is 7-chloro-1-cyclopropyl-6-(18F)fluoranyl-4-oxoquinoline-3-carboxylic acid,cid_paras is 11780942,Molecular_Weight is 280.67,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 280.028033,Monoisotopic_Mass is 280.028033,Topological_Polar_Surface_Area is 57.6,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 463,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2260465,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][O][C][C][Ring2][Ring1][Branch1],CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2,,,,,,,,0.0,,0.0,,,IWCWQNVIUXZOMJ-MISYRCLQSA-M,,,,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)[O-])C1CC2,
+[C][C][N][=C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][S][Ring2][Ring1][=Branch2],Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,,,,,,,,,,0.0,,,RBGAHDDQSRBDOG-UHFFFAOYSA-N,,,CHEMBL2105437,,359282.0
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],O=C(O)c1ccc(OCCN2CCCCC2)cc1,,,,,,,,0.0,,0.0,,,XARCCBKWQPACEO-UHFFFAOYSA-N,8043027.0,"cid is 8043027,compound_name is 4-(2-Piperidin-1-ium-1-ylethoxy)benzoate,cid_paras is 8043027,Molecular_Weight is 249.30,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 249.13649347,Monoisotopic_Mass is 249.13649347,Topological_Polar_Surface_Area is 53.8,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 250,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3580432,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F,,,,,,,,0.0,,0.0,,,KBHDSWIXRODKSZ-UHFFFAOYSA-N,,,CHEMBL3182926,,
+[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=C],O=C1CC(c2ccc(Cl)cc2)CC(=O)N1,,,,,,,,0.0,,0.0,,,KOZWYRYCGOBBKD-UHFFFAOYSA-N,,,CHEMBL3185747,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,,,,,,,,,,0.0,,,CFIGYZZVJNJVDQ-LMJOQDENSA-N,5282183.0,This molecule is a N-acylindole.,CHEMBL3186966,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=[N+]([O-])c1cccc(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHNAMGUAXHGCHH-UHFFFAOYSA-N,7386.0,"This molecule is a pale oily liquid. Insoluble in water. (NTP, 1992)",CHEMBL1906156,,
+[C][C][C][C][C][C][C][C][C],CCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BKIMMITUMNQMOS-UHFFFAOYSA-N,8141.0,"This molecule appears as a clear colorless liquid with a sharp odor. Flash point 86 °F. Insoluble in water and less dense than water. Contact may irritate eyes and possibly injury the cornea. May irritate skin. Vapor inhalation may cause irritation. Prolonged inhalation may lead to breathing difficulty. Ingestion causes abdominal discomfort, nausea and diarrhea., This molecule is a straight chain alkane composed of 9 carbon atoms. It has a role as a volatile oil component and a plant metabolite., This molecule is a natural product found in Hypericum foliosum, Hypericum gentianoides, and other organisms with data available.",CHEMBL335900,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Cc1ccccc1[N+](=O)[O-],0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PLAZTCDQAHEYBI-UHFFFAOYSA-N,6944.0,This molecule is a light yellow oily liquid with a characteristic odor of aromatic nitro compounds. Sinks in water. Derived from toluene by nitration and separation by fractional distillation. Flash point 223 °F.,CHEMBL47047,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],O=[N+]([O-])c1ccccc1C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDZJSUCUYPZXPR-UHFFFAOYSA-N,9795.0,"This molecule appears as yellow crystals. Insoluble in water. (NTP, 1992)",CHEMBL3182055,,
+[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][N][=O],CCOC(=O)N(C)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CAUBWLYZCDDYEF-UHFFFAOYSA-N,12001.0,This molecule is a solid.,CHEMBL3188414,,
+[C][#C][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C],C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,,1.0,0.0,YNVGQYHLRCDXFQ-JBKQDOAHSA-N,,,CHEMBL3182598,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring1][=C],CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XBZBRCVCSVLJJZ-UHFFFAOYSA-N,9352.0,"CID is 9352,compound_name is 2,7-Diacetamidofluorene,cid_paras is 9352,Molecular_Weight is 280.32,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 280.121177757,Monoisotopic_Mass is 280.121177757,Topological_Polar_Surface_Area is 58.2,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 385.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL84749,,
+[O][=C][N][C][C][N][Ring1][Branch1][C][C][O],O=C1NCCN1CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HBAIZGPCSAAFSU-UHFFFAOYSA-N,77290.0,"CID is 77290,compound_name is 1-(2-Hydroxyethyl)-2-imidazolidinone,cid_paras is 77290,Molecular_Weight is 130.15,XLogP3 is -1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 130.074227566,Monoisotopic_Mass is 130.074227566,Topological_Polar_Surface_Area is 52.6,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 116.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid,OtherSolid;Liquid",CHEMBL3188894,,
+[C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CNCCS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUZRRICLUFMAQD-UHFFFAOYSA-M,,,,CNCCS(=O)(=O)[O-],
+[C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,BVUXDWXKPROUDO-UHFFFAOYSA-N,20087.0,This molecule is an alkylbenzene.,CHEMBL225620,,
+[C][O][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][Cl],COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MOUVJGIRLPZEES-UHFFFAOYSA-N,,,CHEMBL3185016,,
+[C][C][O][Si][Branch1][Branch1][C][C][C][Cl][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCCCl)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,KSCAZPYHLGGNPZ-UHFFFAOYSA-N,,,CHEMBL3186873,,
+[O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Br],Oc1c(Br)c(Br)c(Br)c(Br)c1Br,0.0,0.0,1.0,,,0.0,,,0.0,,1.0,,SVHOVVJFOWGYJO-UHFFFAOYSA-N,11852.0,"This molecule is a light brown powder. Insoluble in water. (NTP, 1992)",CHEMBL1235157,,
+[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WYEMLYFITZORAB-UHFFFAOYSA-N,213013.0,"This molecule is a pyridinecarboxamide obtained by formal condensation of the carboxy group of 2-chloronicotinic acid with the amino group of 4'-chlorobiphenyl-2-amine. A fungicide active against a broad range of fungal pathogens including Botrytis spp., Alternaria spp. and Sclerotinia spp. for use on a wide range of crops including fruit, vegetables and ornamentals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of biphenyls, a pyridinecarboxamide, a member of monochlorobenzenes and an anilide fungicide. It is functionally related to a nicotinic acid.",CHEMBL1076544,,
+[C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O],CCCCCCCCCCCC(C)=O,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,CYIFVRUOHKNECG-UHFFFAOYSA-N,11622.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL480097,,
+[O][C][C@H1][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O],OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFSUNEUAIZKAJO-ARQDHWQXSA-N,439709.0,This molecule is a D-fructofuranose. It has a role as a mouse metabolite. It is an enantiomer of a beta-L-fructofuranose.,,OCC1OC(O)(CO)C(O)C1O,
+[Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CJXAEXPPLWQRFR-UHFFFAOYSA-N,2782.0,"This molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.",CHEMBL1407943,,
+[O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RRGUKTPIGVIEKM-UHFFFAOYSA-N,2754.0,"This molecule is a quinolinone derivative that inhibits specific cellular phosphadiesterases, which cause arterial vasodilation and inhibition of platelet function and makes it a valuable as a therapy of intermittent claudication and as a means of secondary prevention of stroke. This molecule has not been associated with serum enzyme elevations during therapy or with published instances of clinically apparent liver injury.",CHEMBL799,,
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][S],Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,PFTAWBLQPZVEMU-UKRRQHHQSA-N,72276.0,"This molecule is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin.",CHEMBL583912,,
+[C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][#Branch2][O][C][C][=N][C][C][N][Ring1][Branch1][=C][Ring1][S],c1ccc(C2CC2)c(OCC2=NCCN2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YAORIDZYZDUZCM-UHFFFAOYSA-N,2765.0,This molecule is an aromatic ether.,CHEMBL13852,,
+[Cl][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N],Clc1cccc(N2CCNCC2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHFVKMTVMIZMIK-UHFFFAOYSA-N,1355.0,"This molecule is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.",CHEMBL478,,
+[N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],NC(Cc1ccc(Cl)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIGWMJHCCYYCSF-UHFFFAOYSA-N,4652.0,This molecule is a phenylalanine derivative.,CHEMBL1256351,,
+[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,XOGPDSATLSAZEK-UHFFFAOYSA-N,8341.0,"This molecule appears as red needle-like crystals or dark brown granular solid. (NTP, 1992)",CHEMBL84685,,49722.0
+[C][C][=C][C][Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][N],Cc1cc(N=Nc2ccccc2C)ccc1N,0.0,0.0,1.0,,1.0,,,1.0,1.0,0.0,,,PFRYFZZSECNQOL-UHFFFAOYSA-N,7340.0,"Reddish-brown to golden crystals; orangish red powder. Odorless. (NTP, 1992)",CHEMBL1701225,,
+[N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O],Nc1cc([N+](=O)[O-])ccc1O,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,VLZVIIYRNMWPSN-UHFFFAOYSA-N,3613389.0,"This molecule appears as orange prisms or yellow powder. No odor. (NTP, 1992)",CHEMBL316992,,
+[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O],Nc1ccc([N+](=O)[O-])cc1O,0.0,0.0,1.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,DOPJTDJKZNWLRB-UHFFFAOYSA-N,4984721.0,This molecule appears as brown amorphous granules or powder. Melting point 198-202 °C.,CHEMBL164989,,
+[N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],Nc1ncc([N+](=O)[O-])s1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,MIHADVKEHAFNPG-UHFFFAOYSA-N,8486.0,Greenish-yellow to orange-yellow fluffy powder or a brown chunky powder. Slightly bitter taste. Used as a veterinary medicine.,CHEMBL408049,,
+[N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],Nc1ccc(O)c([N+](=O)[O-])c1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,WHODQVWERNSQEO-UHFFFAOYSA-N,3417419.0,"This molecule appears as dark red plates, needles or reddish-purple powder. Melting point 125-127 °C.",CHEMBL1516868,,
+[N][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][S][Ring1][=C],Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0.0,0.0,,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,RIKJWJIWXCUKQV-UHFFFAOYSA-N,,,CHEMBL1625396,,
+[O][=C][Branch1][=Branch2][N][N][C][C][C][C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HNSCCNJWTJUGNQ-UHFFFAOYSA-N,71793.0,This molecule is a sulfonamide.,CHEMBL2105083,,
+[C][=C][C][N+1][Branch2][Branch1][N][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C@H1][Ring2][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring2][Ring2][Branch2],C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HTIKWNNIPGXLGM-YLINKJIISA-N,5311399.0,This molecule is a steroid ester.,CHEMBL1201352,,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKMROQRQHGEIOW-UHFFFAOYSA-N,31249.0,This molecule is a fatty acid ester.,CHEMBL369243,,
+[O][=N+1][Branch1][C][O-1][C][=N][C][=C][N][Ring1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][O],O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FIITXXIVUIXYMI-RQJHMYQMSA-N,,,CHEMBL3989683,O=[N+]([O-])c1nccn1COC(CO)C(O)CO,
+[C][C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][O],CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O,1.0,1.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,FCKLFGKATYPJPG-SSTBVEFVSA-N,443947.0,This molecule is an organic molecular entity.,CHEMBL513856,,
+[C][C][C][C][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2],CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AKHXXQAIVSMYIS-UHFFFAOYSA-N,4726.0,This molecule is a benzothiadiazine sulfonamide belonging to the class of the thiazide diuretics.,CHEMBL2107203,,
+[C][O][/N][=C][Branch2][Ring2][#Branch2][/C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][N][C][N][N][=N][C][Branch1][C][C][=N][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSPUSVIQHBDITA-KXDGEKGBSA-N,,,CHEMBL2361926,,
+[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=S][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ANJNOJFLVNXCHT-UHFFFAOYSA-N,34051.0,This molecule is a member of indanes.,CHEMBL2105583,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][=C][Ring1][S][Cl],CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VNVBCWREJHKWSG-UHFFFAOYSA-N,,,CHEMBL2106626,,
+[O][=C][Branch1][C][O][C][C][C][C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,,,,,,,,0.0,,0.0,,,CPVNCBJFUQQXSU-UHFFFAOYSA-O,,,CHEMBL3306011,,
+[C][O][C][C][C][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2],COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,,,,,,,,0.0,,0.0,,,ZPMNHBXQOOVQJL-UHFFFAOYSA-N,3052762.0,This molecule is a member of benzamides.,CHEMBL117287,,
+[C][C@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O].[C][C@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O],C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JCPHFGHBJCTMLT-LARVRRBISA-N,,,,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O.CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,
+[C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring1][Branch1],Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,0.0,0.0,1.0,,,,,1.0,0.0,,1.0,0.0,PPQNQXQZIWHJRB-UHFFFAOYSA-N,1674.0,"This molecule appears as yellow crystals or solid. (NTP, 1992)",CHEMBL40583,,19889.0
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],Cc1ccc(O)c(O)c1,0.0,,1.0,,0.0,1.0,0.0,1.0,0.0,,,0.0,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,9958.0,"This molecule is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite., This molecule is a natural product found in Bistorta manshuriensis, Geosmithia langdonii, and Camellia sinensis with data available.",CHEMBL158766,,
+[C][C][=C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][#C][N],Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WECDUOXQLAIPQW-UHFFFAOYSA-N,13283.0,This molecule is a diarylmethane.,CHEMBL313443,,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Branch1][C][Cl][Cl],FC(F)(F)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BOSAWIQFTJIYIS-UHFFFAOYSA-N,,,,FC(F)(F)C(Cl)(Cl)Cl,
+[N][#C][C][C][=Branch1][C][=O][O],N#CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MLIREBYILWEBDM-UHFFFAOYSA-N,9740.0,"This molecule is a yellow-brown liquid with an unpleasant odor. Sinks and mixes with water. (USCG, 1999)",CHEMBL3185860,,
+[C][C][S][C][C],CCSCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,LJSQFQKUNVCTIA-UHFFFAOYSA-N,9609.0,This molecule appears as a colorless oily liquid with a garlic-like odor. Less dense than water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL117181,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][S],CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNRLEMMIVRBKJE-UHFFFAOYSA-N,7567.0,"Yellowish glistening leaflets or plates or tan crystals. Weak odor. Sublimes without decomposition. (NTP, 1992)",CHEMBL1613260,,315327.0
+[Cl][C][Cl],ClCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YMWUJEATGCHHMB-UHFFFAOYSA-N,6344.0,"This molecule is a colorless liquid with a mild, sweet odor. Another name for it is dichloromethane. This molecule does not occur naturally in the environment.This molecule is used as an industrial solvent and as a paint stripper. It may also be found in some aerosol and pesticide products and is used in the manufacture of photographic film.",CHEMBL45967,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],FC(F)(F)c1ccc(Cl)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XILPLWOGHPSJBK-UHFFFAOYSA-N,9481.0,This molecule appears as a colorless liquid. Irritating and narcotic in high concentrations. Used as a solvent and for making other chemicals and dyes.,CHEMBL3184329,,
+[O][=C][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C=Nc1cccc(C(F)(F)F)c1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,SXJYSIBLFGQAND-UHFFFAOYSA-N,9483.0,"This molecule appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.",CHEMBL1240831,,
+[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C],CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KPJZHOPZRAFDTN-ZRGWGRIASA-N,9681.0,This molecule is an ergoline alkaloid.,CHEMBL1065,,48446.0
+[C][C@H1][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][S][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHRSUDSXCMQTMA-PJHHCJLFSA-N,6741.0,"This molecule is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.",CHEMBL650,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,PLBHSZGDDKCEHR-LFYFAGGJSA-N,5877.0,"This molecule is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, an acetate ester, a steroid ester, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a 6alpha-methylprednisolone.",CHEMBL1364144,,
+[C][C@H1][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C@@][Ring1][P][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][P][Ring1][Branch2],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,1.0,1.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,IMBXEJJVJRTNOW-XYMSELFBSA-M,,,,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)[O-])C2(C)C=CC(=O)C=C12,
+[C][=C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=CCOC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FBCQUCJYYPMKRO-UHFFFAOYSA-N,,,CHEMBL1889548,,
+[O][C][C][Branch1][C][Br][C][Br],OCC(Br)CBr,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWVCIORZLNBIIC-UHFFFAOYSA-N,7281.0,"This molecule is a clear colorless to slightly yellow viscous liquid. (NTP, 1992)",CHEMBL1403428,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SDYWXFYBZPNOFX-UHFFFAOYSA-N,7257.0,This molecule appears as light tan to dark gray crystals or brown solid. Melting point 71-72 °C.,CHEMBL1319813,,
+[N][C][C][C][C][=Branch1][C][=O][O],NCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BTCSSZJGUNDROE-UHFFFAOYSA-N,6992099.0,"CID is 6992099,compound_name is 4-Aminobutanoate,cid_paras is 6992099,Molecular_Weight is 103.12,XLogP3 is -2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 103.06332853,Monoisotopic_Mass is 103.06332853,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 57.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 203°C,Solubility is 1300.0mg/mL",CHEMBL96,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Nc1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AKCRQHGQIJBRMN-UHFFFAOYSA-N,7240.0,"This molecule is a clear amber liquid with an amine odor. Occurs in both alpha and beta forms. (NTP, 1992)",CHEMBL389885,,
+[C][C][C][Branch1][C][C][C][=O],CCC(C)C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYGQBDHUGHBGMD-UHFFFAOYSA-N,7284.0,"This molecule is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Carica papaya, and other organisms with data available.",CHEMBL2270060,,
+[O][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2],O=C1Cc2cc(Cl)ccc2N1,,,,,,,,1.0,,0.0,,,WWJLCYHYLZZXBE-UHFFFAOYSA-N,152801.0,This molecule is a natural product found in Curcuma aromatica and Curcuma wenyujin with data available.,CHEMBL2381491,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],FC(F)(F)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QULYNCCPRWKEMF-UHFFFAOYSA-N,7394.0,"This molecule is a clear colorless liquid with an aromatic odor. (NTP, 1992)",CHEMBL1797001,,
+[C][Si][Branch1][C][C][Branch1][C][C][Cl],C[Si](C)(C)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IJOOHPMOJXWVHK-UHFFFAOYSA-N,6397.0,"This molecule appears as a colorless fuming liquid with a pungent odor. Boiling point 135 °F, Flash point -18 °F. Density 0.854 g / cm3. The vapor and liquid may cause burns. Vapors are heavier than air.",CHEMBL1505385,,
+[C][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][C][Cl],CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,1.0,0.0,ZPSFPNSXYWWGRF-UHFFFAOYSA-N,22833489.0,"This molecule appears as clear, colorless to light amber viscous liquid. Slight odor or no odor. (NTP, 1992)",CHEMBL3184336,,
+[C][=C][C][=C][C][=C][Branch1][Ring1][C][=C][C][=C][Ring1][Branch2],C=Cc1ccc(C=C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEERVPDNCOGWJF-UHFFFAOYSA-N,,,CHEMBL1520722,,
+[N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2],Nc1ccc([As](=O)(O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XKNKHVGWJDPIRJ-UHFFFAOYSA-N,7389.0,This molecule is an organoarsonic acid. It is a conjugate acid of an arsanilate(1-).,CHEMBL351769,,
+[O][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=[N+]([O-])C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LFHISGNCFUNFFM-UHFFFAOYSA-N,6423.0,"This molecule appears as a slightly oily colorless to yellow liquid with a strong irritating odor. Noncombustible. Denser than water. Vapors are poisonous by inhalation and irritate eyes, nose, and throat.",CHEMBL1327143,,
+[Cl][C][=C][C][=C][Branch1][P][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S],Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QUWSDLYBOVGOCW-UHFFFAOYSA-N,16685.0,This molecule is an organochlorine compound.,CHEMBL1365576,,
+[C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Cc1ccc(C)c2ccccc12,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,APQSQLNWAIULLK-UHFFFAOYSA-N,11304.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 1 and 4.,CHEMBL362076,,
+[O][=S][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,RZXLPPRPEOUENN-UHFFFAOYSA-N,6635.0,This molecule is an arenesulfonic acid.,CHEMBL499017,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][S][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][=Ring1][P][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][=N][C],Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,0.0,,0.0,1.0,,0.0,,1.0,0.0,,1.0,,RMSWMRJVUJSDGN-UHFFFAOYSA-N,636426.0,This molecule is an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound.,CHEMBL2107428,,
+[C][C][C][=Branch1][C][=O][O-1].[C][C][C][=Branch1][C][=O][O-1],CCC(=O)[O-].CCC(=O)[O-],0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,SXBRULKJHUOQCD-UHFFFAOYSA-L,,,,CCC(=O)[O-].CCC(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][=C],COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HTXMGVTWXZBZNC-UHFFFAOYSA-M,,,,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1,
+[O][=C][Branch1][C][O-1][C][Cl],O=C([O-])CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FOCAUTSVDIKZOP-UHFFFAOYSA-M,518964.0,This molecule is a haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. It is functionally related to an acetate. It is a conjugate base of a chloroacetic acid.,,O=C([O-])CCl,
+[C][C][Branch1][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,FTSXVYQZLNPTCM-UHFFFAOYSA-N,,,CHEMBL3185078,,
+[O][C][C][C][O],OCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YPFDHNVEDLHUCE-UHFFFAOYSA-N,10442.0,"This molecule is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210℃) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has a role as a protic solvent and a metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis vinifera, Arabidopsis thaliana, and Solanum lycopersicum with data available.",CHEMBL379652,,
+[O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CC(=O)c1ccccc1)c1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,NZZIMKJIVMHWJC-UHFFFAOYSA-N,8433.0,"This molecule is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as an antineoplastic agent, a metabolite and an antimutagen. It is a beta-diketone and an aromatic ketone.",CHEMBL371523,,115679.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][O],CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,1.0,,JZODKRWQWUWGCD-UHFFFAOYSA-N,2374.0,"This molecule is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.",CHEMBL480626,,
+[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,GKTWGGQPFAXNFI-HNNXBMFYSA-N,60606.0,"This molecule is an inhibitor of platelet aggregation that is used to decrease the risk of myocardial infarction and stroke in patients known to have atherosclerosis. This molecule has been linked to rare instances of idiosyncratic, clinically apparent acute liver injury.",CHEMBL1771,,
+[C][C][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RKELNIPLHQEBJO-UHFFFAOYSA-N,591200.0,This molecule is a natural product found in Lythrum salicaria with data available.,CHEMBL1893293,,
+[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O],Cc1ncc(CO)c(C=O)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RADKZDMFGJYCBB-UHFFFAOYSA-N,1050.0,"This molecule is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).",CHEMBL102970,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],NS(=O)(=O)Cc1noc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UBQNRHZMVUUOMG-UHFFFAOYSA-N,5734.0,This molecule is a new generation anticonvulsant that is typically used in combination with other antiepileptic medications for partial onset seizures. This molecule has not been associated with elevations in serum aminotransferase levels and clinically apparent drug induced liver disease has been reported with its use but is very rare.,CHEMBL750,,
+[C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][Branch1][C][O-1][C][Ring2][Ring1][Ring1],CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ANTSCNMPPGJYLG-UHFFFAOYSA-N,,,CHEMBL451,,
+[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,1.0,1.0,,XPOQHMRABVBWPR-ZDUSSCGKSA-N,64139.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection. This molecule is associated with a low rate of serum enzyme elevations during therapy and is an uncommon, but well established cause of clinically apparent acute liver injury.",CHEMBL223228,,
+[O][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2],O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KAJJGOCSAXKXBD-UHFFFAOYSA-N,12148754.0,"cid is 12148754,compound_name is 1-(2-((((2-Chloro-4,5-difluorophenyl)carbonyl)carbamoyl)amino)-4-fluorophenyl)piperidine-4-carboxylic acid,cid_paras is 12148754,Molecular_Weight is 455.8,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 455.0859682,Monoisotopic_Mass is 455.0859682,Topological_Polar_Surface_Area is 98.7,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 680,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1231099,,
+[C][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Ring2][Ring1][C][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O],CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,0.0,,0.0,,,,,,,,,,GJTKAAFWJZWEPS-LJQANCHMSA-N,,,CHEMBL3303120,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][#N][C][=C][Ring2][Ring1][=N],COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,0.0,0.0,1.0,,,0.0,,,0.0,0.0,1.0,,FFHQNQNMELQOEF-UHFFFAOYSA-N,10201497.0,This molecule is an aminoquinoline.,CHEMBL3183125,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring2][Ring1][=Branch2],O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OEMJXSVJXPIFMA-UHFFFAOYSA-N,24798733.0,"cid is 24798733,compound_name is 1-(2-Carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid,cid_paras is 24798733,Molecular_Weight is 505.3,XLogP3 is 6.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 504.0091332,Monoisotopic_Mass is 504.0091332,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 861.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1231097,,
+[C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,1.0,,YWLCPTKRFFYBNI-NRFANRHFSA-M,,,,CCC(NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1,
+[N][C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,0.0,,0.0,,,0.0,0.0,1.0,0.0,,0.0,,FTLQSQQQFMZPKO-UHFFFAOYSA-N,,,CHEMBL272997,,
+[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,0.0,,,,,,,,0.0,1.0,1.0,,UNYCSANQWMNNCS-MGBGTMOVSA-N,,,CHEMBL3301708,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)(C)C(=O)CCc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ILQGIJDYSLHIOX-UHFFFAOYSA-N,,,CHEMBL3183810,,
+[C][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1],CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,COYBRKAVBMYYSF-UHFFFAOYSA-N,93528.0,"This molecule is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester.",CHEMBL3185510,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][Cl],Cc1nc(C)c(Cl)c(O)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDPIZLCVJAAHHR-UHFFFAOYSA-N,18087.0,"This molecule is a white to light-brown, crystalline solid. Mp: 320 °C. Practically insoluble in water. Administered to poultry to prevent the growth of pathogenic parasites.",CHEMBL446918,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][=O],CC(C)=CCCC(C)CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NEHNMFOYXAPHSD-UHFFFAOYSA-N,7794.0,"This molecule is a monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has a role as a metabolite and an antifungal agent. It is a monoterpenoid and an aldehyde.",CHEMBL447944,,
+[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,ULSLJYXHZDTLQK-UHFFFAOYSA-N,54678504.0,"Yellowish-white crystalline powder; colorless when pure; odorless. This material is used as a rodenticide, functioning as an anticoagulant that does not induce bait-shyness. (EPA, 1998)",CHEMBL3184636,,
+[C][O][C][C][Branch1][C][C][O][C][Branch1][C][C][=O],COCC(C)OC(C)=O,1.0,1.0,,0.0,,,0.0,,0.0,0.0,0.0,0.0,LLHKCFNBLRBOGN-UHFFFAOYSA-N,7946.0,"This molecule is a colorless liquid with a sweet ether-like odor. (USCG, 1999)",CHEMBL3182130,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],Cc1cc(C)cc(C)c1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AUHZEENZYGFFBQ-UHFFFAOYSA-N,7947.0,"This molecule appears as a colorless liquid with a peculiar odor. Insoluble in water and less dense than water. Flash point near 123 °F. May be toxic by ingestion and inhalation. Used to make plastics and dyes., This molecule is a trimethylbenzene carrying methyl substituents at positions 1, 3 and 5., This molecule is a natural product found in Lepidium meyenii, Ferulago nodosa, and Carica papaya with data available.",CHEMBL1797281,,
+[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],Cc1cccc(N)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJYPMNFTHPTTDI-UHFFFAOYSA-N,7934.0,"This molecule appears as a clear colorless liquid. Flash point below 200 °F. Vapors heavier than air. Toxic by inhalation, ingestion, and skin absorption in high concentrations or under prolonged exposures. Used in the manufacture of organic chemicals. Density about 8 lb / gal.",CHEMBL3182179,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,,,0.0,,,,0.0,1.0,,ANEBWFXPVPTEET-UHFFFAOYSA-N,4008.0,This molecule is a diarylmethane.,CHEMBL1085699,,
+[Cl][C][=N][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2],Clc1nc(Cl)nc(Cl)n1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MGNCLNQXLYJVJD-UHFFFAOYSA-N,7954.0,This molecule appears as a colorless crystalline solid with a pungent odor. Melting point 146 °C. Density 1.32 g / cm3. Very slightly soluble in water. Toxic by ingestion and inhalation of vapors. Irritates skin and eyes. Used to make dyes.,CHEMBL1530777,,
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],CC(C)Cc1ccc(CC(=O)O)cc1,,,,,,,,0.0,,0.0,,,CYWFCPPBTWOZSF-UHFFFAOYSA-N,15250.0,"This molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is functionally related to an acetic acid.",CHEMBL341812,,82974.0
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,1.0,,RPLCPCMSCLEKRS-BPIQYHPVSA-N,40973.0,"This molecule is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.",CHEMBL1533,,
+[C][C@H1][O][C@@H1][Branch2][=Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1,,,0.0,,,0.0,,,,0.0,1.0,,OBATZBGFDSVCJD-LALPQLPRSA-N,28620.0,"This molecule is a cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has a role as an anti-arrhythmia drug, a cardiotonic drug, a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 12beta-hydroxy steroid, a cardenolide glycoside and a tetrasaccharide derivative.",CHEMBL1614,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VPGRYOFKCNULNK-ACXQXYJUSA-N,5952.0,This molecule is a corticosteroid hormone.,CHEMBL1200542,,
+[C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,WHBIGIKBNXZKFE-UHFFFAOYSA-N,5625.0,This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule is associated with a low rate of transient serum aminotransferase elevations during therapy and is a rare cause of clinically apparent acute liver injury.,CHEMBL593,,
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,,,,,,,,0.0,,0.0,,,UHTHHESEBZOYNR-UHFFFAOYSA-N,3081361.0,"This molecule is a multi-kinase inhibitor that is used in the therapy of advanced or metastatic medullary thyroid cancer. This molecule therapy is commonly associated with transient elevations in serum aminotransferase during therapy, but has not been linked to cases of clinically apparent acute liver injury with jaundice.",CHEMBL24828,,
+[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1,0.0,,,,,,,,,,,,GJKXGJCSJWBJEZ-XRSSZCMZSA-N,25077495.0,This molecule is an injectable gonadotropin releasing hormone super-agonist also known as an LHRH agonist. It stops the production of sex hormones.,CHEMBL2365665,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S],CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,SAMRUMKYXPVKPA-VFKOLLTISA-N,71734.0,This molecule is an organic molecular entity.,CHEMBL2106589,,
+[O][=C][Branch1][C][O][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,,,,,,,,,,0.0,,,LDXDSHIEDAPSSA-OAHLLOKOSA-N,123879.0,This molecule is an organic molecular entity.,CHEMBL361812,,
+[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1],COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,0.0,0.0,1.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,ZBFDAUIVDSSISP-UHFFFAOYSA-N,636411.0,This molecule is an imidazopyridine.,CHEMBL1475252,,280233.0
+[C][O][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][S][O][C],COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEEYRKYKLYARHO-UHFFFAOYSA-N,23418.0,This molecule is a dimethoxybenzene.,CHEMBL494760,,
+[O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][C][N][C][C][C][C][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][N][O],Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,OXLZNBCNGJWPRV-UHFFFAOYSA-N,3609.0,"This molecule is a stimulant of beta 2 adrenergic receptors. It is used as a bronchodilator, antiasthmatic, and tocolytic agent.",CHEMBL1589896,,
+[C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][O][O][C@@H1][Branch1][P][C][C][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C@@H1][Ring2][Ring2][=N][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][O][C],CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JTSDBFGMPLKDCD-ARFDTMHISA-N,,,,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,
+[O][=C][Branch1][C][O-1][C@H1][/C][=Branch1][Ring2][=C][/C][O][O][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][Ring1][O],O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,HZZVJAQRINQKSD-PBFISZAISA-M,16204478.0,This molecule is the conjugate base of clavulanic acid. It is a conjugate base of a clavulanic acid.,,O=C([O-])C1C(=CCO)OC2CC(=O)N21,
+[C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCC1CCC(=O)O1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBFHTYHTHYHCDJ-UHFFFAOYSA-N,12756.0,"This molecule is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Psidium guajava, Polygala senega, and other organisms with data available.",CHEMBL192458,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,1.0,,0.0,DPFUEXLIKDHJNB-UHFFFAOYSA-N,,,CHEMBL3185111,,
+[C][/C][=C][/C][=Branch1][C][=O][O][C][=C][Branch1][O][C][C][C][C][C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,,0.0,,,,,,,,1.0,,CJODAJKFLVIKHL-XBXARRHUSA-N,,,CHEMBL3187371,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCCCCCC(=O)O,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LWBHHRRTOZQPDM-UHFFFAOYSA-N,15816.0,"This molecule is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion.",CHEMBL3183300,,
+[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring2],CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OELFLUMRDSZNSF-BRWVUGGUSA-N,,,CHEMBL783,,
+[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C],COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMWTZPSULFXXJA-VIFPVBQESA-N,156391.0,This molecule is a popular over-the-counter nonsteroidal antiinflammatory drug (NSAID) that is widely used for therapy of mild-to-moderate pain and arthritis. This molecule has been associated with rare cases of clinically apparent drug induced liver injury.,CHEMBL154,,
+[N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N+1][Ring1][=N][O-1],Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZFMITUMMTDLWHR-UHFFFAOYSA-N,,,CHEMBL802,,
+[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][Branch1],CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AJLFOPYRIVGYMJ-INTXDZFKSA-N,64715.0,"This molecule is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide.",CHEMBL54440,,
+[C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][#Branch1][C],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,RQZAXGRLVPAYTJ-GQFGMJRRSA-N,11683.0,"This molecule. A progestational hormone used most commonly as the acetate ester. As the acetate, it is more potent than progesterone both as a progestagen and as an ovulation inhibitor. It has also been used in the palliative treatment of breast cancer.",CHEMBL1201139,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P],COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,0.0,,1.0,0.0,0.0,,,1.0,1.0,0.0,1.0,1.0,OPXLLQIJSORQAM-UHFFFAOYSA-N,4030.0,"This molecule is a white to slightly yellow powder. Pleasant taste. Practically water insoluble. (NTP, 1992), This molecule is an anthelmintic agent used commonly for roundworm (pinworm and hookworm) infections, trichinosis, capillariasis and toxocariasis and other parasitic worm infections. This molecule when given for prolonged periods in high doses has been associated with elevations in serum enzyme levels, and rare instances of acute, clinically apparent liver injury have been linked to its use., This molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole., This molecule is an Anthelmintic., This molecule is a synthetic benzimidazole derivate and anthelmintic agent. This molecule interferes with the reproduction and survival of helminths by inhibiting the formation of their cytoplasmic microtubules, thereby selectively and irreversibly blocking glucose uptake. This results in a depletion of glycogen stores and leads to reduced formation of ATP required for survival and reproduction of the helminth. This eventually causes the helminths death., This molecule is a natural product found in Aspergillus banksianus with data available.",CHEMBL685,,
+[C][C@@H1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][Ring2][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][C][=C][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][=C][C][O][Ring2][Ring2][N],C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VQOXZBDYSJBXMA-DIJMFWDCSA-N,,,,CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2],COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OWYLAEYXIQKAOL-UHFFFAOYSA-N,2467.0,This molecule is an aromatic ketone.,CHEMBL188921,,
+[O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCSc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWWZHCSQVRVQGF-UHFFFAOYSA-N,,,CHEMBL3185032,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,0.0,,0.0,1.0,1.0,1.0,,,0.0,,1.0,1.0,LAKWINYVWJPHQW-UHFFFAOYSA-N,11723708.0,"cid is 11723708,compound_name is 2-(2,6-Diisopropylphenyl)-5-hydroxyisoindoline-1,3-dione,cid_paras is 11723708,Molecular_Weight is 323.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 323.15214353,Monoisotopic_Mass is 323.15214353,Topological_Polar_Surface_Area is 57.6,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 485,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL313952,,50465.0
+[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,,0.0,JCICIFOYVSPMHG-UHFFFAOYSA-N,,,CHEMBL487716,,
+[C][C][C][C][C][S][C][C][C][C][C],CCCCCSCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JOZDADPMWLVEJK-UHFFFAOYSA-N,13382.0,"This molecule appears as a yellow colored liquid with an obnoxious odor. Less dense than water and slightly soluble in water. May irritate skin, eyes and mucous membranes. May decompose to toxic oxides of sulfur when heated to high temperatures. Used to make other chemicals.",CHEMBL3184537,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,0.0,,,,,1.0,1.0,,1.0,,,,KNSXNCFKSZZHEA-UHFFFAOYSA-N,,,CHEMBL3188166,,
+[C][S][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,LGZZJTIUEJNNKV-UHFFFAOYSA-N,,,CHEMBL3185325,,
+[C][C][Branch1][C][S][C][Branch1][C][C][S],CC(S)C(C)S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TWWSEEHCVDRRRI-UHFFFAOYSA-N,548353.0,This molecule is an alkanethiol.,CHEMBL3187041,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,0.0,0.0,1.0,0.0,0.0,0.0,,,,0.0,1.0,,OGYFATSSENRIKG-UHFFFAOYSA-N,91692.0,"This molecule is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It is functionally related to an aniline.",CHEMBL2229452,,
+[C][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,0.0,0.0,,1.0,,0.0,,1.0,,0.0,,,WKBPZYKAUNRMKP-UHFFFAOYSA-N,91693.0,"This molecule is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles.",CHEMBL481474,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1],CC(=O)c1ccc[nH]1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IGJQUJNPMOYEJY-UHFFFAOYSA-N,14079.0,"This molecule is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone., This molecule is a natural product found in Coffea arabica, Streptomyces, and other organisms with data available.",CHEMBL1414126,,
+[C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],CC(=O)c1cnccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBZAKQWXICEWNW-UHFFFAOYSA-N,30914.0,"This molecule is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines., This molecule is a natural product found in Polygala senega with data available.",CHEMBL3188662,,
+[C][C][C][C][C][C][/C][=C][/C][=O],CCCCCC/C=C/C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BSAIUMLZVGUGKX-BQYQJAHWSA-N,5283335.0,"This molecule is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.",CHEMBL450072,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COC(=O)c1ccccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PFYHAAAQPNMZHO-UHFFFAOYSA-N,61151.0,This molecule is a methoxybenzoic acid.,CHEMBL2252121,,
+[C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CCc1ccc(C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNGNSVIICDLXHT-UHFFFAOYSA-N,20861.0,This molecule is a carbonyl compound.,CHEMBL1887227,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=O],CC(C)(C)C1CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZRYDPLOWJSFQAE-UHFFFAOYSA-N,,,CHEMBL3183402,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GGNLTHFTYNDYNK-UHFFFAOYSA-N,16773.0,This molecule is an organic sulfide.,CHEMBL3185554,,
+[C][C][C][C][=Branch1][C][=O][O][C],CCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UUIQMZJEGPQKFD-UHFFFAOYSA-N,12180.0,"This molecule appears as a clear colorless liquid. Flash point 57 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors heavier than air., This molecule is a fatty acid ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Myrtus communis, Peristeria elata, and other organisms with data available.",CHEMBL15859,,
+[C][C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][C][O][C][C][O][O][C][C][O],CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YKNFBGRYAKVNNI-UHFFFAOYSA-N,,,CHEMBL3185417,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P],CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,,,,,,,,1.0,,0.0,,,RITAVMQDGBJQJZ-FMIVXFBMSA-N,6450551.0,"This molecule is an oral tyrosine kinase inhibitor selective for vascular endothelial growth factor (VEGF) receptors -1, -2 and -3 that is used in the therapy of advanced renal cell carcinoma. This molecule therapy is commonly associated with transient elevations in serum aminotransferase that are generally mild and asymptomatic. This molecule has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL1289926,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,0.0,,,,,0.0,,0.0,,0.0,,,NZLBHDRPUJLHCE-UHFFFAOYSA-N,2218.0,This molecule is a member of indanes.,CHEMBL1213033,,
+[C][O].[C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][S][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl],CO.COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,0.0,,,,,,,,,,1.0,1.0,KBLGKECLADKUHT-UHFFFAOYSA-N,,,CHEMBL2131134,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C@@H1][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,0.0,0.0,,,0.0,0.0,,,0.0,0.0,1.0,0.0,QZVNQOLPLYWLHQ-ZEQKJWHPSA-N,656668.0,"This molecule has the formula 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid methyl 1-(phenylmethyl)-3-piperidinyl ester hydrochloride. It is a synthetic dihydropyridine derivative that has anti-hypertensive and anti-anginal actions. It was originated in Japan by Kyowa Hakko, it is submitted for FDA approval and it is currently available in some Asian countries like India and Japan.",CHEMBL2105555,,
+[C][O][C][C][C][O][C][=C][C][Branch2][Ring2][S][C][C@@H1][Branch2][Ring2][=Branch1][C][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#C][O][C],COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UXOWGYHJODZGMF-QORCZRPOSA-N,5493444.0,"This molecule is a unique antihypertensive agent that acts by direct inhibition of renin and has only recently been introduced into clinical practice. This molecule has been linked to rare instances of serum aminotransferase elevations during therapy and rare cases of idiosyncratic, clinically apparent liver injury.",CHEMBL1639,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][S],CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GXPIUNZCALHVBA-UHFFFAOYSA-N,65280.0,"This molecule is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It is functionally related to a sulfamethoxazole and a sulfanilamide.",CHEMBL3560298,,
+[C][C@@H1][Branch2][Ring2][C][O][C@H1][O][C][C][N][Branch1][N][C][C][=N][C][=Branch1][C][=O][N][=N][Ring1][=Branch1][C@H1][Ring1][=N][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,,,RRFQFDMDZFLXRY-GTQYJQEFSA-N,,,CHEMBL2137786,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][P][Ring1][#Branch1],CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,JRTIDHTUMYMPRU-UHFFFAOYSA-N,54897.0,This molecule is a member of imidazoles.,CHEMBL54349,,27684.0
+[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,0.0,0.0,,0.0,,0.0,,,0.0,,0.0,,QMNFFXRFOJIOKZ-UHFFFAOYSA-N,9049.0,"This molecule is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate.",CHEMBL747,,
+[N][C][=Branch1][C][=O][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LVJDQBJDVOYDLA-UHFFFAOYSA-N,,,CHEMBL2365708,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Ring2][N][C][C][=N][Ring1][#Branch2],CCNc1nc(Cl)nc(NCC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODCWYMIRDDJXKW-UHFFFAOYSA-N,5216.0,"This molecule is a white to off-white crystalline powder. (NTP, 1992)",CHEMBL1605837,,313360.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S],CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,0.0,,1.0,,,0.0,,,,,,,TXOKWXJQVFUUDD-UHFFFAOYSA-N,17457.0,This molecule is a member of benzothiazoles.,CHEMBL1397608,,
+[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O],C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O,0.0,0.0,0.0,0.0,,0.0,,,0.0,,1.0,,FCKJYANJHNLEEP-XRWYNYHCSA-N,5283748.0,"This molecule is a seco-cholestane, a hydroxy seco-steroid and a hydroxycalciol. It has a role as a human metabolite.",CHEMBL1590076,,
+[O][=Se][=O],O=[Se]=O,0.0,,0.0,0.0,,0.0,0.0,1.0,,0.0,,1.0,JPJALAQPGMAKDF-UHFFFAOYSA-N,24007.0,This molecule appears as a white or creamy-white volatile lustrous crystal or crystalline powder with a pungent sour smell. Melting point 340 deg C. Density 3.954 g / cm3. Toxic by ingestion and inhalation.,CHEMBL3183452,,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],Oc1ccc2c(c1)OCO2,1.0,1.0,0.0,,,,,0.0,0.0,0.0,0.0,0.0,LUSZGTFNYDARNI-UHFFFAOYSA-N,68289.0,This molecule is a member of benzodioxoles.,CHEMBL1517998,,
+[C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEQAYVWKMWHEJO-UHFFFAOYSA-N,2717.0,"This molecule is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes.",CHEMBL1200714,,
+[S][=C][Branch2][Ring1][Ring1][S][S][S][S][S][S][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,0.0,0.0,,,0.0,0.0,,,1.0,1.0,,0.0,HPFHYRNETZEPIV-UHFFFAOYSA-N,,,CHEMBL3187085,,
+[Cl][C][/C][=C][\C][Cl],ClC/C=C\CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FQDIANVAWVHZIR-UPHRSURJSA-N,6432115.0,"cid is 6432115,compound_name is cis-1,4-Dichloro-2-butene,cid_paras is 6432115,Molecular_Weight is 124.99,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 2,Exact_Mass is 123.9846556,Monoisotopic_Mass is 123.9846556,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 34.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is 1,4-dichloro-2-buteneappearsasaclearcolorlessliquid.Burns,thoughmaybedifficulttoignite.Corrosivetotissue.Denserthanwaterandinsolubleinwater.Vaporsheavierthanair.Usedtomakeotherchemicals."",""Markup"":[{""Start"":0,""Length"":21,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/1%2C4-dichloro-2-butene"",""Type"":""PubChemInternalLink"",""Extra"":""CID-15122"",Color/Form is Colorlessliquid,Odor is Sweet,pungent,Boiling_Point is 313°Fat760mmHg(USCG,1999),Melting_Point is -54°F(USCG,1999),Solubility is Solinalcohol,ether,acetone,benzene"",""Markup"":[{""Start"":23,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/acetone"",""Type"":""PubChemInternalLink"",""Extra"":""CID-180"",Density is 1.112at68°F(USCG,1999)-Denserthanwater;willsink"",""Markup"":[{""Start"":42,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL3182662,,
+[C][C][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2],CCc1ncnc2cc(OC)c(OC)cc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,STAYVYIMUXVGBN-UHFFFAOYSA-N,,,CHEMBL1904952,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O],CC(C)(C)C(=O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAWVHZJZHDSEOC-UHFFFAOYSA-N,13150.0,"This molecule is a 2-oxo monocarboxylic acid that is 3,3-dimethylbutyric acid substituted by an oxo group at position 2. It is functionally related to a 3,3-dimethylbutyric acid.",CHEMBL3182620,,
+[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N],Cc1c(N)cccc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,RLYCRLGLCUXUPO-UHFFFAOYSA-N,13205.0,"This molecule is a colorless prisms (from water). (NTP, 1992), These molecules is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene.",CHEMBL1489438,,283859.0
+[C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CCOC(=O)NC(O)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITMSAWKLJVGBIT-UHFFFAOYSA-N,10944.0,This molecule is a carbamate ester.,CHEMBL2104032,,
+[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,,,0.0,VUHJZBBCZGVNDZ-TTYLFXKOSA-N,,,CHEMBL1697830,,
+[O][=N][N][C][C][C][C][C][C][Ring1][#Branch1],O=NN1CCCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UZMVSVHUTOAPTD-UHFFFAOYSA-N,,,CHEMBL165191,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SRSXLGNVWSONIS-UHFFFAOYSA-N,7371.0,Deliquescent needles or large plates.,CHEMBL1422641,,
+[C][C][C@@H1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][Ring2][=O][C@@H1][Branch1][C][C][O],CC[C@@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WQVJHHACXVLGBL-PJPIPASZSA-N,,,CHEMBL2365808,,
+[N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],NCCc1cc(O)c(O)cc1O,,,,,,,,,,0.0,,,DIVDFFZHCJEHGG-UHFFFAOYSA-N,4624.0,This molecule is a solid. Used as a pharmacological agent.,CHEMBL337702,,79188.0
+[N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N],NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UUKWKUSGGZNXGA-UHFFFAOYSA-N,,,CHEMBL1437065,,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][C@H1][Ring1][=N][Ring1][#Branch2],COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RJQXTJLFIWVMTO-TYNCELHUSA-M,23278031.0,This molecule is a penicillinate anion. It is a conjugate base of a methicillin.,,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],
+[O][C][C@H1][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JCQLYHFGKNRPGE-FCVZTGTOSA-N,11333.0,This molecule is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug.,CHEMBL296306,,
+[O][=N+1][Branch1][C][O-1][O][C@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@H1][Ring1][Branch1][O][N+1][=Branch1][C][=O][O-1],O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MOYKHGMNXAOIAT-JGWLITMVSA-N,6883.0,This molecule is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor.,CHEMBL6622,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S],CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0.0,,,1.0,1.0,,0.0,,1.0,,0.0,0.0,RJMIEHBSYVWVIN-UHFFFAOYSA-N,3718.0,"This molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It is functionally related to a propionic acid.",CHEMBL15870,,
+[O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C@@][Ring1][N][Branch1][C][O][C][Ring2][Ring1][Ring1],Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2,0.0,,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,WZUVPPKBWHMQCE-CJNGLKHVSA-N,320930.0,This molecule is a haematoxylin. It is an enantiomer of a (+)-haematoxylin.,CHEMBL1448387,,273424.0
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][=C][C][Ring1][=Branch1][C][Ring1][N][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][Cl],ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,1.0,,FRCCEHPWNOQAEU-UHFFFAOYSA-N,3589.0,"This molecule is a white to light tan waxy looking solid. Noncombustible. Insoluble in water. Can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. Used as an insecticide.",CHEMBL194400,,118751.0
+[C][O][C][=C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C],COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,0.0,,1.0,,,0.0,0.0,,0.0,0.0,,0.0,GTEXBOVBADJOQH-FWEMWIAWSA-N,5281567.0,This molecule is a member of 2-pyranones and an aromatic ether.,CHEMBL579224,,
+[C][O][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,DDUHZTYCFQRHIY-RBHXEPJQSA-N,441140.0,"This molecule appears as white to pale cream-colored crystalline powder. Odorless or almost odorless. Tasteless. Sublimes without decomposition at 410 °F. (NTP, 1992)",CHEMBL562,,
+[C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Branch1][N][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring2][=Branch1],CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,VVJKKKDJADMKNM-UHFFFAOYSA-L,5068715.0,This molecule is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is a conjugate base of a Fast green FCF(1+).,,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,
+[C][O][C][=Branch1][C][=O][C][S],COC(=O)CS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,MKIJJIMOAABWGF-UHFFFAOYSA-N,,,CHEMBL1341329,,
+[C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZKMNUMMKYBVTFN-HNNXBMFYSA-N,175805.0,"These molecules is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine.",CHEMBL1077896,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,SNGREZUHAYWORS-UHFFFAOYSA-M,4986139.0,"cid is 4986139,compound_name is Pentadecafluorooctanoate,cid_paras is 4986139,Molecular_Weight is 413.06,XLogP3 is 5.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 17,Rotatable_Bond_Count is 5,Exact_Mass is 412.9658767,Monoisotopic_Mass is 412.9658767,Topological_Polar_Surface_Area is 40.1,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is -1,Complexity is 525,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QZHDEAJFRJCDMF-UHFFFAOYSA-M,16760155.0,"cid is 16760155,compound_name is Perfluorohexanesulfonate,cid_paras is 16760155,Molecular_Weight is 399.11,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 4,Exact_Mass is 398.9360561,Monoisotopic_Mass is 398.9360561,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is -1,Complexity is 540,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,
+[C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Ring1][=Branch2][O],CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAIHUHQCLTYTSF-OYNCUSHFSA-N,6997371.0,"This molecule is a natural product found in Elettaria cardamomum, Helichrysum odoratissimum, and other organisms with data available.",CHEMBL3188732,,
+[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],0.0,0.0,0.0,1.0,1.0,0.0,0.0,,0.0,0.0,,0.0,BJGBAZAEWKCPHZ-MQSFZEHASA-L,,,,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][C][=O],CCOC(=O)C(C)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FNENWZWNOPCZGK-UHFFFAOYSA-N,701.0,"This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",CHEMBL31596,,
+[Cl][C][C][Branch1][C][Br][C][Br],ClCC(Br)CBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WBEJYOJJBDISQU-UHFFFAOYSA-N,7280.0,"This molecule is a manufactured chemical and is not found naturally in the environment. It is a colorless liquid with a sharp smell. It can be tasted in water at very low concentrations. Some industries use it to make another chemical that is used to make materials that resist burning. Large amounts of 1,2-dibromo-3-chloropropane were used in the past on certain farms to kill pests that harmed crops. Farmers in all states other than Hawaii stopped using this chemical in 1979. Hawaii stopped using it in 1985. We do not know exactly how much of it is currently made or used by industry, but it is probably a small amount.",CHEMBL1331743,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],c1ccc2c(c1)Oc1ccccc1O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NFBOHOGPQUYFRF-UHFFFAOYSA-N,9216.0,"This molecule appears as white crystals or crystalline solid. (NTP, 1992)",CHEMBL3184198,,
+[Br][C][C][Br],BrCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PAAZPARNPHGIKF-UHFFFAOYSA-N,7839.0,"This molecule is a manufactured chemical. It also occurs naturally in small amounts in the ocean where it is formed, probably by algae and kelp. It is a colorless liquid with a mild, sweet odor. Other names for 1,2-dibromoethane are ethylene dibromide, EDB, and glycol bromide. Trade names include Bromofume and Dowfume. This molecule has been used as a pesticide in soil, and on citrus, vegetable, and grain crops. Most of these uses have been stopped by the Environmental Protection Agency (EPA) since 1984. Another major use was as an additive in leaded gasoline; however, since leaded gasoline is now banned, it is no longer used for this purpose. Uses today include treatment of logs for termites and beetles, control of moths in beehives, and as a preparation for dyes and waxes.",CHEMBL452370,,180917.0
+[C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QQVHEQUEHCEAKS-UHFFFAOYSA-N,19283.0,"This molecule is an oily colorless odorless liquid. Less dense than water. (USCG, 1999)",CHEMBL1495577,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C],C=Cc1ccccc1C=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MYRTYDVEIRVNKP-UHFFFAOYSA-N,66666.0,This molecule appears as a water-white to straw colored liquid. Slightly less dense than water and insoluble in water. Vapors may be toxic. Used in making rubber.,CHEMBL2133396,,
+[C][C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O],CCCCCCCCC/C=C/CC1CC(=O)OC1=O,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,UYCICMIUKYEYEU-ZHACJKMWSA-N,5362708.0,"This molecule is a light yellow clear viscous oil. (NTP, 1992)",CHEMBL87310,,
+[N][C][C][C][N][C][C][N][Branch1][Branch1][C][C][C][N][C][C][Ring1][#Branch2],NCCCN1CCN(CCCN)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XUSNPFGLKGCWGN-UHFFFAOYSA-N,81629.0,"This molecule appears as a colorless liquid with a faint fishlike odor. Corosive to tissue. Burns, although requiring some effort to ignite. Produces toxic oxides of nitrogen during combustion.",CHEMBL41307,,19739.0
+[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],C=CC(C)(O)CCC=C(C)CCC=C(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,FQTLCLSUCSAZDY-UHFFFAOYSA-N,8888.0,"This molecule is a natural product found in Lonicera japonica, Lantana camara, and other organisms with data available.",CHEMBL3182436,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O],CCCCCCCCCCCCOCCO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,SFNALCNOMXIBKG-UHFFFAOYSA-N,24750.0,This molecule is a polymer.,CHEMBL1201751,,
+[C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QJRVOJKLQNSNDB-UHFFFAOYSA-M,,,,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O],Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,0.0,,0.0,,,0.0,0.0,,1.0,,1.0,,QBKSWRVVCFFDOT-UHFFFAOYSA-N,3503.0,This molecule has been used in trials studying the treatment of Non-small Cell Lung Cancer.,CHEMBL51483,,
+[C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FTLDJPRFCGDUFH-UHFFFAOYSA-N,4621.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL127592,,
+[C][=C][C][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],c1ccc(COCc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHDVGSVTJDSBDK-UHFFFAOYSA-N,7657.0,This molecule is a colorless liquid with a mild odor.,CHEMBL152299,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O],COc1ccccc1OCC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSRJKNPTNIJEKV-UHFFFAOYSA-N,3516.0,This molecule is a member of methoxybenzenes.,CHEMBL980,,
+[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],CCCCCc1cc(O)cc(O)c1,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,IRMPFYJSHJGOPE-UHFFFAOYSA-N,10377.0,"This molecule appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992)",CHEMBL154533,,93228.0
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCC/C=C\CCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,QYDYPVFESGNLHU-KHPPLWFESA-N,5364509.0,"This molecule is a clear to amber liquid. Insoluble in water. (NTP, 1992)",CHEMBL465725,,
+[O][=C][Branch1][C][O][C][=Branch1][C][=O][O],O=C(O)C(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MUBZPKHOEPUJKR-UHFFFAOYSA-N,971.0,"This molecule is an odorless white solid. Sinks and mixes with water. (USCG, 1999)",CHEMBL146755,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2],O=C(O)c1cc(O)nc(O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PXQPEWDEAKTCGB-UHFFFAOYSA-N,967.0,"This molecule appears as white crystals or crystalline powder. (NTP, 1992)",CHEMBL1235017,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccccc1C(OCCN(C)C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,QVYRGXJJSLMXQH-UHFFFAOYSA-N,4601.0,This molecule is a centrally acting muscle relaxant that has been in clinical use for more than 50 years and has not been linked to liver injury or clinically apparent drug induced liver disease.,CHEMBL900,,
+[O][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHOQVHQSTUBQQK-SQOUGZDYSA-N,7027.0,"This molecule is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It is functionally related to a D-gluconic acid.",CHEMBL1200829,,
+[C][N][Branch1][C][C][C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][#C],CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,AHDSRXYHVZECER-UHFFFAOYSA-N,7026.0,"This molecule appears as an amber to red-brown liquid with an amine odor. Less dense than water. Vapors heavier than air. Corrosive to the eyes, skin, mouth, stomach and throat. Vapors may irritate the eyes and corrode the upper respiratory tract.",CHEMBL1887090,,
+[I][C][Branch1][C][I][=C][Branch1][C][I][I],IC(I)=C(I)I,0.0,,,,,0.0,,,,,1.0,1.0,ZGQURDGVBSSDNF-UHFFFAOYSA-N,,,CHEMBL3182626,,
+[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1],O=P([O-])([O-])OP(=O)([O-])[O-],0.0,0.0,,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,XPPKVPWEQAFLFU-UHFFFAOYSA-J,644102.0,This molecule is a diphosphate ion. It is a conjugate base of a diphosphate(3-).,,O=P([O-])([O-])OP(=O)([O-])[O-],
+[C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(C)NC[C@@H](O)COc1cccc2ccccc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AQHHHDLHHXJYJD-CQSZACIVSA-N,21138.0,This molecule is a propranolol.,CHEMBL275742,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C],CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,1.0,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,WJOHZNCJWYWUJD-IUGZLZTKSA-N,9642.0,This molecule is an organic molecular entity.,CHEMBL1501,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOCUOMKMBMEYQV-GSLJADNHSA-N,224246.0,This molecule is a corticosteroid hormone.,CHEMBL1608183,,
+[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring2][C][S][C][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)ON=C(CSC)C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FZSVSABTBYGOQH-UHFFFAOYSA-N,38235.0,"This molecule is a colorless solid with a pungent odor. Used as a systemic insecticide and acaricide. (EPA, 1998)",CHEMBL3184740,,
+[O][=C][N][=N][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=c1nn[nH]c2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMSSTTLDFWKBSX-UHFFFAOYSA-N,,,CHEMBL3186681,,
+[N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HBZVNWNSRNTWPS-UHFFFAOYSA-N,,,CHEMBL3087995,,397575.0
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][C][Ring1][O][=O][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][Cl],CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DNUAYCRATWAJQE-UHFFFAOYSA-N,3083546.0,"This molecule is an ethyl ester resulting from the formal condesnation of the carboxy group of flufenpyr with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyrinogen oxidase inhibitor, causing protoporphyrins to accumulate, damaging the membrane structure and cellular function. No longer approved for use in the European Union. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an ethyl ester, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes. It is functionally related to a flufenpyr.",CHEMBL3185921,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P],CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VAIZTNZGPYBOGF-UHFFFAOYSA-N,50897.0,This molecule appears as a pale straw colored liquid. Selective herbicide.,CHEMBL449397,,
+[C][O][C][=N][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C],COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GINFBXXYGUODAT-UHFFFAOYSA-M,129900399.0,This molecule is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone.,,COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C],CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IPKKHRVROFYTEK-UHFFFAOYSA-N,8561.0,"This molecule is a clear colorless to light yellow liquid. Practically odorless. Floats on water. (NTP, 1992)",CHEMBL1503330,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C],CCCOC(=O)c1ccccc1C(=O)OCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MQHNKCZKNAJROC-UHFFFAOYSA-N,8559.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1483029,,
+[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,QYPNKSZPJQQLRK-UHFFFAOYSA-N,91773.0,"This molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It is functionally related to a N'-benzoyl-N-(tert-butyl)benzohydrazide.",CHEMBL226968,,141809.0
+[C][N][=C][N-1][N][=Ring1][Branch1],c1nc[n-]n1,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,OCYPXODIXIRXRC-UHFFFAOYSA-N,3673436.0,"cid is 3673436,compound_name is 1,2,4-Triazolide,cid_paras is 3673436,Molecular_Weight is 68.06,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 68.024872077,Monoisotopic_Mass is 68.024872077,Topological_Polar_Surface_Area is 26.8,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is -1,Complexity is 24.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,c1nc[n-]n1,
+[C][C][C][C][C][C][C][C][S],CCCCCCCCS,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KZCOBXFFBQJQHH-UHFFFAOYSA-N,8144.0,This molecule appears as a clear colorless liquid. Flash point 115 °F. Insoluble in water and less dense than water. Used to make other chemicals.,CHEMBL3182056,,
+[N][#C][C][C][S][C][C][C][#N],N#CCCSCCC#N,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDVLTZFQVDXFAN-UHFFFAOYSA-N,,,CHEMBL3184544,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C@][Branch1][Ring1][C][C][C][C][C][N][C][C][C][=C][Branch1][=C][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][Ring2][Ring1][Ring1],CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DDNCQMVWWZOMLN-IRLDBZIGSA-N,443955.0,This molecule is an alkaloid. It has a role as a geroprotector.,CHEMBL71752,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1],Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,JOFWLTCLBGQGBO-UHFFFAOYSA-N,5556.0,"This molecule is an orally available benzodiazepine used predominantly for therapy of insomnia. As with most benzodiazepines, triazolam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from triazolam has been reported but is very rare.",CHEMBL646,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][=C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2],CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OGDVEMNWJVYAJL-LEPYJNQMSA-N,5359271.0,This molecule is a morphinane alkaloid.,CHEMBL1712170,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][#C][N][Branch1][C][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][Ring1][Branch2],CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GVGLGOZIDCSQPN-PVHGPHFFSA-N,5462328.0,"This molecule is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It is functionally related to a morphine.",CHEMBL459324,,
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C@H1][Ring1][=N][C],CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UVAZQQHAVMNMHE-CZUORRHYSA-N,5284516.0,"An opioid analgesic chemically related to and with an action resembling that of meperidine, but more rapid in onset and of shorter duration. It has been used in obstetrics, as pre-operative medication, for minor surgical procedures, and for dental procedures. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1067)",CHEMBL3187964,,
+[C][C][Branch1][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C],CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHUWQSQEVISUMC-UHFFFAOYSA-N,,,CHEMBL1453416,,
+[Br][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],Brc1c2ccccc2c(Br)c2ccccc12,0.0,,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,,1.0,BRUOAURMAFDGLP-UHFFFAOYSA-N,,,CHEMBL3183379,,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O],Cc1nc2ccccc2c(=O)o1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WMQSKECCMQRJRX-UHFFFAOYSA-N,,,CHEMBL343202,,86732.0
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCn1cc[n+](C)c1.COS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BXSDLSWVIAITRQ-UHFFFAOYSA-M,,,CHEMBL3186823,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(I)cc1,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YCBJOQUNPLTBGG-UHFFFAOYSA-N,,,CHEMBL3185411,,
+[C][/C][=C][Branch1][C][\C][C][=O],C/C=C(\C)C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ACWQBUSCFPJUPN-HWKANZROSA-N,5321950.0,This molecule is a natural product found in Glycyrrhiza glabra with data available.,CHEMBL53493,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2],CN(C)c1ccc(CCO)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CDTPAAZQBPSVGS-UHFFFAOYSA-N,,,CHEMBL3560098,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],O=C1c2ccccc2-c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YLQWCDOCJODRMT-UHFFFAOYSA-N,10241.0,This molecule is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.,CHEMBL571655,,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CNC(=O)Oc1ccccc1C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QBSJMKIUCUGGNG-UHFFFAOYSA-N,17517.0,"This molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It is functionally related to a methylcarbamic acid and a 2-isopropylphenol.",CHEMBL2251586,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],CC(C)c1ccc(NC(=O)N(C)C)cc1,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PUIYMUZLKQOUOZ-UHFFFAOYSA-N,36679.0,"This molecule is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.",CHEMBL2251591,,372034.0
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O],Cc1ccc(C(C)C)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RECUKUPTGUEGMW-UHFFFAOYSA-N,10364.0,"This molecule is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene.",CHEMBL281202,,
+[C][C][O][C][C][O][C][C][O][C][C][O],CCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WFSMVVDJSNMRAR-UHFFFAOYSA-N,8190.0,"This molecule is an odorless colorless liquid. Sinks and mixes with water. (USCG, 1999)",CHEMBL1900144,,
+[C][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl],CC(Cl)C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GRSQYISVQKPZCW-UHFFFAOYSA-N,,,CHEMBL3183042,,
+[C][C][N][Branch1][Ring1][C][C][C][C],CCN(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMANZCXQSJIPKH-UHFFFAOYSA-N,8471.0,This molecule appears as a clear colorless liquid with a strong ammonia to fish-like odor. Flash point 20 °F. Vapors irritate the eyes and mucous membranes. Less dense (6.1 lb / gal) than water. Vapors heavier than air. Produces toxic oxides of nitrogen when burned.,CHEMBL284057,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O],CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,KAYAKFYASWYOEB-ISLYRVAYSA-N,159081673.0,"cid is 159081673,compound_name is (3S)-3-octadec-1-enyloxolane-2,5-dione,cid_paras is 159081673,Molecular_Weight is 350.5,XLogP3 is 8.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 16,Exact_Mass is 350.28209507,Monoisotopic_Mass is 350.28209507,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 387,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186844,,
+[C][#C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C],C#CC(C)(O)CC(C)C,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NECRQCBKTGZNMH-UHFFFAOYSA-N,61018.0,"CID is 61018,compound_name is 3,5-Dimethyl-1-hexyn-3-ol,cid_paras is 61018,Molecular_Weight is 126.2,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 126.104465066,Monoisotopic_Mass is 126.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 129.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3184632,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(C)cc1,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YICAMJWHIUMFDI-UHFFFAOYSA-N,7684.0,"This molecule appears as colorless needles. (NTP, 1992)",CHEMBL1604472,,312987.0
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,0.0,0.0,,,,,0.0,1.0,0.0,0.0,,0.0,RQVGAIADHNPSME-UHFFFAOYSA-N,17531.0,"This molecule appears as colorless crystals. Used as a non-systemic insecticide with good ovicidal properties and long persistence. Used on cotton, citrus, vegetables, potatoes, tobacco, rice, and cereals to control caterpillars, beetles, aphids, spiders and many other insects. Not registered for use in the U.S. (EPA, 1998)",CHEMBL1886341,,
+[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][Cl][=N][Ring1][Branch2],CC(C)Nc1nc(N)nc(Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DFWFIQKMSFGDCQ-UHFFFAOYSA-N,22563.0,"This molecule is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a 6-chloro-1,3,5-triazine-2,4-diamine.",CHEMBL3184909,,
+[C][C][N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][Cl][=N][Ring1][Branch2],CCNc1nc(N)nc(Cl)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IVENSCMCQBJAKW-UHFFFAOYSA-N,13878.0,"This molecule is a diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a 6-chloro-1,3,5-triazine-2,4-diamine.",CHEMBL1895845,,
+[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][N],CCNc1nc(NC(C)C)nc(OC)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PXWUKZGIHQRDHL-UHFFFAOYSA-N,15359.0,"This molecule is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.",CHEMBL1231002,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][#C],O=C1CCCCCCCCCCCCCC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OSOIQJGOYGSIMF-UHFFFAOYSA-N,10409.0,This molecule is a natural product found in Angelica gigas with data available.,CHEMBL3188770,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCC(=O)C=Cc1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLDQOBRACOQXGE-UHFFFAOYSA-N,,,CHEMBL3189032,,
+[C][C][Branch1][C][C][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1],CC(C)(Cl)[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JQYFSFNSNVRUPY-UHFFFAOYSA-N,11673.0,"This molecule is a clear colorless to slightly yellow liquid. (NTP, 1992)",CHEMBL442666,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZGFQIXRVUHDLE-UHFFFAOYSA-N,8462.0,"This molecule appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL1723690,,
+[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][O][Ring1][#Branch1],CC1=C(O)C(=O)CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,DLVYTANECMRFGX-UHFFFAOYSA-N,4564493.0,"This molecule is a member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has a role as a metabolite. It is a member of furans, an enol and a cyclic ketone. It is functionally related to a 5-methyl-2,3-dihydrofuran.",CHEMBL3182150,,406376.0
+[C][=C][C][=Branch1][C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=O],C=CC(=C)CCCC(C)(C)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DCXXKSXLKWAZNO-UHFFFAOYSA-N,,,CHEMBL3186281,,
+[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C],C=CC(C)(O)CC/C=C(\C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRLBLPBPZSSIGH-CSKARUKUSA-N,,,CHEMBL3186789,,
+[C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][/C][Branch1][Ring1][C][C][=C][Branch1][Ring1][\C][C][C][=C][C][=C][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1],CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,,0.0,,1.0,1.0,VZMLEMYJUIIHNF-QURGRASLSA-N,657220.0,"This molecule appears as colorless crystals or white crystalline fluffy powder. Odorless. Tasteless. (NTP, 1992)",CHEMBL1525298,,292995.0
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],CC(C)C1CCC(O)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKKRDMLKVSKFMJ-UHFFFAOYSA-N,20739.0,This molecule is a natural product found in Zingiber mioga with data available.,CHEMBL3187028,,
+[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Cl],COc1cc(Cl)c(OC)cc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PFIADAMVCJPXSF-UHFFFAOYSA-N,17581.0,"This molecule appears as white to tan solid or beige powder. Musty odor. (NTP, 1992)",CHEMBL3183369,,
+[C][C][Branch1][C][C][C][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC=C(C=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,YURDCJXYOLERLO-UHFFFAOYSA-N,576026.0,This molecule is a natural product found in Theobroma cacao with data available.,CHEMBL3188243,,
+[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Clc1cccc2ccccc12,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTPNRXUCIXHOKM-UHFFFAOYSA-N,7003.0,"This molecule is a clear colorless to amber oily viscous liquid. (NTP, 1992)",CHEMBL195338,,
+[C][C][C][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1],CCC(Cl)[N+](=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XEKUXTMJEFPWCG-UHFFFAOYSA-N,11750.0,"This molecule is a colorless liquid. Unpleasant odor. (USCG, 1999)",CHEMBL1472040,,
+[S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Sc1ccccc1Cl,,,,,,,,0.0,,0.0,,,PWOBDMNCYMQTCE-UHFFFAOYSA-N,,,CHEMBL3560357,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N],CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1,,,,,,,,0.0,,0.0,,,UUARTHQJSZTOEM-UHFFFAOYSA-N,6454351.0,"CID is 6454351,compound_name is Methyl 5-(Ethylsulfonyl)-2-methoxybenzoate,cid_paras is 6454351,Molecular_Weight is 258.29,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 258.05619472,Monoisotopic_Mass is 258.05619472,Topological_Polar_Surface_Area is 78,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 357.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3561051,,
+[Cl][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],ClCc1cccc(Cl)c1,,,,,,,,0.0,,0.0,,,DDGRAFHHXYIQQR-UHFFFAOYSA-N,,,CHEMBL3561692,,
+[C][C][O][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O],CCOC(=O)CN1CCCC1=O,,,,,,,,0.0,,0.0,,,AQZWKPDVWWJWRY-UHFFFAOYSA-N,,,CHEMBL3561452,,
+[C][/C][=Branch1][N][=C][\C][C][O][C][=Branch1][C][=O][S][Ring1][#Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,,,,,,,,0.0,,0.0,,,LLJDJQYGZBQFIF-FLIBITNWSA-N,10357917.0,"cid is 10357917,compound_name is Cycotiamine,cid_paras is 10357917,Molecular_Weight is 308.36,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 308.09431156,Monoisotopic_Mass is 308.09431156,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 443,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2106586,,
+[C][C][C][C][Branch1][Ring2][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C],CCCC(CCC)(C(=O)OCC)C(=O)OCC,,,,,,,,0.0,,0.0,,,NNDOHYGFLASMFR-UHFFFAOYSA-N,,,CHEMBL3184366,,
+[C][C][=C][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][P],Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,,,,,,,,0.0,,0.0,,,DZQVFHSCSRACSX-UHFFFAOYSA-N,68933.0,"This molecule is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines., This molecule is a long-acting sulfanilamide antibiotic.",CHEMBL2105499,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O],C=C(C)C(=O)OCC(O)CO,,,,,,,,0.0,,0.0,,,QRIMLDXJAPZHJE-UHFFFAOYSA-N,,,CHEMBL3561352,,
+[N][#C][S][C][C][=Branch1][C][=O][O-1],N#CSCC(=O)[O-],,,,,,,,0.0,,0.0,,,WYAUHKUSKIIGEI-UHFFFAOYSA-M,19930642.0,"cid is 19930642,compound_name is 2-Thiocyanatoacetate,cid_paras is 19930642,Molecular_Weight is 116.12,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 115.98062448,Monoisotopic_Mass is 115.98062448,Topological_Polar_Surface_Area is 89.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is -1,Complexity is 108.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,N#CSCC(=O)[O-],
+[C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S],CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,,,,,,,,0.0,,0.0,,,AYDXAULLCROVIT-UHFFFAOYSA-N,107641.0,This molecule is a member of isoindoles.,CHEMBL1765292,,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][Branch1][C][C][=O],CC(=O)OCC(C)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MLHOXUWWKVQEJB-UHFFFAOYSA-N,12198.0,This molecule is a dicarboxylic acid.,CHEMBL2105367,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=O],CC(C)CCCC(C)CC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UCSIFMPORANABL-UHFFFAOYSA-N,12266719.0,"cid is 12266719,compound_name is Dihydrocitronellal,cid_paras is 12266719,Molecular_Weight is 156.26,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 6,Exact_Mass is 156.151415257,Monoisotopic_Mass is 156.151415257,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 97,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188979,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC(C)(C)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,CYEKUDPFXBLGHH-UHFFFAOYSA-N,11450.0,This molecule is an alkylbenzene.,CHEMBL224899,,
+[C][C][=C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2],CC1=CCC(O)(C(C)C)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WRYLYDPHFGVWKC-UHFFFAOYSA-N,11230.0,"This molecule is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol.",CHEMBL507795,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O-1],C=C(C)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CERQOIWHTDAKMF-UHFFFAOYSA-M,87595.0,This molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. It is functionally related to an acrylate. It is a conjugate base of a methacrylic acid.,,C=C(C)C(=O)[O-],
+[C][C][Branch1][Ring2][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(CCO)CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OXYRENDGHPGWKV-UHFFFAOYSA-N,15279811.0,"cid is 15279811,compound_name is (3R)-3-methyl-5-phenylpentan-1-ol,cid_paras is 15279811,Molecular_Weight is 178.27,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 5,Exact_Mass is 178.135765193,Monoisotopic_Mass is 178.135765193,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 116,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185293,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,IAJNXBNRYMEYAZ-UHFFFAOYSA-N,,,CHEMBL1889451,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,,0.0,XNEFYCZVKIDDMS-UHFFFAOYSA-N,51040.0,This molecule is a member of dihydrochalcones.,CHEMBL1200522,,
+[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],C=CCCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FXNFFCMITPHEIT-UHFFFAOYSA-N,12729.0,This molecule is a fatty acid ester.,CHEMBL3182950,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,,,,,,0.0,,0.0,,,FWFVLWGEFDIZMJ-FOMYWIRZSA-N,84088.0,"This molecule is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It is functionally related to a cortisone.",CHEMBL1201263,,
+[C][C][O][C@H1][O][C@@H1][O][C][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#C][C][C@][Ring1][=Branch2][Ring1][#C][O][O][Ring1][#C],CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3,,,,,,,,0.0,,0.0,,,NLYNIRQVMRLPIQ-BVCZABNKSA-N,,,CHEMBL3560584,,
+[F][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Br],Fc1cc(Br)ccc1CBr,,,,,,,,0.0,,0.0,,,XMHNLZXYPAULDF-UHFFFAOYSA-N,,,CHEMBL3188813,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=C][Ring1][S][/C][=C][\Br],O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br,,,,,,,,0.0,,0.0,,,GCQYYIHYQMVWLT-YNYOGKQOSA-N,,,CHEMBL3187399,,
+[C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,,,,,,,,1.0,,0.0,,,USVMJSALORZVDV-SDBHATRESA-N,24405.0,"This molecule is a nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has a role as an antineoplastic agent, a plant growth regulator and a plant metabolite. It is a nucleoside analogue and a N-ribosyl-N(6)-isopentenyladenine. It is functionally related to an adenosine.",CHEMBL452867,,
+[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch2][C],CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,,,,,,0.0,,0.0,,,NYLJGSLNIOEAHY-FZNHGJLXSA-N,20055397.0,This molecule is a steroid ester.,CHEMBL2107186,,
+[C][O][C][=C][C][=C][Branch1][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][=C],COc1ccc(/C(C)=C/C(=O)O)c(OC)c1,,,,,,,,0.0,,0.0,,,VNLOISSPTMDCIF-SOFGYWHQSA-N,6445007.0,This molecule is a member of cinnamic acids.,CHEMBL3560432,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C(O)c1ccccc1,,,,,,,,0.0,,0.0,,,SAXHIDRUJXPDOD-UHFFFAOYSA-N,13050.0,This molecule is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It is functionally related to a mandelic acid.,CHEMBL165662,,
+[C][C][Branch2][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C],CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,,,,,,,,0.0,,0.0,,,WFLSCFISQHLEED-UHFFFAOYSA-N,6481.0,This molecule is an alkylbenzene.,CHEMBL2105002,,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=N],O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ANYWGXDASKQYAD-UHFFFAOYSA-N,6969.0,"This molecule is a yellow powder. (NTP, 1992)",CHEMBL1607202,,313749.0
+[O][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=N],O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MMVIDXVHQANYAE-UHFFFAOYSA-N,230976.0,"This molecule is a yellow powder. (NTP, 1992)",CHEMBL1373184,,
+[O][=C][NH1][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=C][Ring1][=Branch2],O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XQFIOLKLHNOFCA-UHFFFAOYSA-N,3543259.0,"This molecule is a light yellow powder. (NTP, 1992)",CHEMBL1870887,,
+[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][N][=C][Ring1][#Branch2],Nc1ccc([N+](=O)[O-])c(N)c1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,DPIZKMGPXNXSGL-UHFFFAOYSA-N,21208.0,"This molecule appears as orange prisms with blue luster or yellow crystalline solid. (NTP, 1992)",CHEMBL1427182,,267968.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][Branch1][O][C][C][O][=C][Ring1][=C],O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PNENOUKIPPERMY-UHFFFAOYSA-N,62158.0,"Canary yellow fluffy powder. (NTP, 1992)",CHEMBL1573069,,305231.0
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KEYWXKLGZZGHMT-ISLYRVAYSA-L,,,,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,
+[C][C][Branch2][Branch1][Branch1][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O],CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,SEBIKDIMAPSUBY-RTJKDTQDSA-N,5281233.0,"This molecule is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It is functionally related to a beta-D-gentiobiosyl crocetin and a gentiobiose.",CHEMBL446785,,
+[O][=C][Branch1][C][O-1][C][NH1][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][S][/N][=N][/C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SXSWSYRFTJDJTA-ISLYRVAYSA-K,,,,O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1,
+[C][C][N][Branch1][Ring1][C][C][C][C][Cl],CCN(CC)CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,,YMDNODNLFSHHCV-UHFFFAOYSA-N,,,CHEMBL3301805,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][Ring1][#Branch2][=C][Ring1][=C],COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,GYUVMLBYMPKZAZ-UHFFFAOYSA-N,,,CHEMBL3188234,,
+[C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],Cc1cccc[n+]1[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CFZKDDTWZYUZKS-UHFFFAOYSA-N,13602.0,This molecule is a member of methylpyridines and a member of pyridine N-oxides.,CHEMBL3186013,,
+[C][C][N+1][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VWTINHYPRWEBQY-UHFFFAOYSA-N,,,,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,
+[C][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=O],CCC(C)C1CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RQXTZKGDMNIWJF-UHFFFAOYSA-N,,,,CCC(C)C1CCCCC1=O,
+[N][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C][Ring1][=N],NC1CCN(c2cccc(Cl)n2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPVVMKYQOMJPIN-UHFFFAOYSA-N,131747.0,This molecule is a tertiary amino compound and a dialkylarylamine.,CHEMBL90472,,52985.0
+[C][#C][C][C][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C],C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,0.0,,0.0,0.0,0.0,,,,,0.0,1.0,OGSBUKJUDHAQEA-WMCAAGNKSA-N,148121.0,"This molecule is a parenterally administered folate antagonist and antineoplastic agent, used in the treatment of peripheral T cell lymphomas. This molecule has been associated with a modest rate of serum enzyme elevations during therapy, but has not been convincingly linked to instances of acute, clinically apparent liver injury.",CHEMBL1201746,,
+[C][/C][=C][\N][C][=Branch1][C][=O][C@H1][C][S][S][C][C][C][=C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][P][=O],C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,0.0,,,1.0,,1.0,1.0,,1.0,,0.0,1.0,OHRURASPPZQGQM-HMLXJHLFSA-N,,,CHEMBL2130995,CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,
+[C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],CC1CCC(CO)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OSINZLLLLCUKJH-UHFFFAOYSA-N,118193.0,"This molecule is an alicyclic primary alcohol that is cyclohexane substituted by a hydroxy methyl group and methyl group at positions 1 and 4. It acts as a hydrotrope, solubilizing hydrophobic substances in aqueous environments. It also prevents protein aggregation, alters membrane dynamics and metal homeostasis, and is used in a flotation process for cleaning and processing coal. It is an aliphatic alcohol, a primary alcohol and a carbocyclic compound.",CHEMBL3184778,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C],CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CESKLHVYGRFMFP-UHFFFAOYSA-N,,,CHEMBL2103932,,
+[N][C][C][C][C][C@H1][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BJFIDCADFRDPIO-DZCXQCEKSA-N,644076.0,This molecule is a cyclic peptide.,CHEMBL1200690,,
+[C][C][=Branch1][C][=O][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FHHHOYXPRDYHEZ-COXVUDFISA-N,71992.0,This molecule is a thioacetate ester and a dipeptide. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor.,CHEMBL2103775,,
+[C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CAVZBWFUMSXZFB-LJWNLINESA-N,71884.0,This molecule is an oligopeptide.,CHEMBL3187384,,
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][O],Nc1c2c(nc3ccccc13)CCCC2O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HLVVITIHAZBPKB-UHFFFAOYSA-N,3655.0,This molecule is a member of acridines.,CHEMBL51934,,26446.0
+[N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,INJOMKTZOLKMBF-UHFFFAOYSA-N,3519.0,This molecule is a member of acetamides.,CHEMBL862,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Se][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1c2ccccc2[se]n1-c1ccccc1,0.0,0.0,,,,0.0,0.0,,0.0,,1.0,0.0,DYEFUKCXAQOFHX-UHFFFAOYSA-N,3194.0,"This molecule is a benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has a role as a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an antioxidant, a hepatoprotective agent, a genotoxin, a radical scavenger, an enzyme mimic, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an EC 3.5.4.1 (cytosine deaminase) inhibitor, an EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor, a ferroptosis inhibitor, an antifungal agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent, an antibacterial agent, an antineoplastic agent and an EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor.",CHEMBL51085,,
+[O][=C][Branch1][C][O][C][N][Branch2][Ring1][Branch2][C][C][O][C][C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O],O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,,,,,,,,0.0,,0.0,,,DEFVIWRASFVYLL-UHFFFAOYSA-N,6207.0,"This molecule is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.",CHEMBL240390,,
+[O][=C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,,QOYHHIBFXOOADH-UHFFFAOYSA-N,3396.0,This molecule is a diarylmethane.,CHEMBL46516,,
+[C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1],Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGQZGCIVHYLPBH-UHFFFAOYSA-N,3433.0,This molecule is an oxopurine.,CHEMBL405845,,162352.0
+[Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@H1][C@H1][Branch1][#Branch2][C][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C4C=C[C@H]3C4)C1(Cl)C2(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,QBYJBZPUGVGKQQ-SUFXPJIHSA-N,,,CHEMBL3182707,,
+[N][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O],NC(=O)NC1NC(=O)NC1=O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POJWUDADGALRAB-UHFFFAOYSA-N,204.0,"This molecule is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It is functionally related to a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea.",CHEMBL593429,,
+[C][=C][C][O],C=CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXROGKLTLUQVRX-UHFFFAOYSA-N,7858.0,This molecule appears as a clear colorless liquid with a mustard-like odor. Flash point 70 °F. Very toxic by inhalation and ingestion. Less dense than water (7.1 lb / gal). Vapors are heavier than air. Prolonged exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation.,CHEMBL234926,,
+[C][=C][C][Cl],C=CCCl,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,OSDWBNJEKMUWAV-UHFFFAOYSA-N,7850.0,"This molecule appears as a clear colorless liquid with an unpleasant pungent odor. Flash point -20 °F. Boiling point 113 °F. Less dense than water (7.8 lb / gal) and insoluble in water. Hence floats on water. Vapor irritates skin, eyes and mucous membranes. Vapors are heavier than air. Long exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation or skin absorption.",CHEMBL451126,,
+[C][=C][C][O][C][C][C][O][Ring1][Ring1],C=CCOCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LSWYGACWGAICNM-UHFFFAOYSA-N,7838.0,This molecule appears as a colorless liquid with a pleasant odor. Slightly less dense than water and insoluble in water. Hence floats on water. Poisonous by ingestion and mildly toxic by inhalation and skin contact. Very irritating to skin and eyes. Used to make other chemicals.,CHEMBL1528174,,
+[C][=C][C][N][=C][=S],C=CCN=C=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOJBYZNEUISWFT-UHFFFAOYSA-N,5971.0,This molecule appears as a colorless to pale-yellow oily liquid with an irritating odor. Flash point 135 °F. Boiling point 300 °F. Poisonous by ingestion and skin absorption. Emits toxic fumes when heated to high temperature. Insoluble in water and slightly denser than water. Hence sinks in water. Used to make other chemicals and as a fumigant.,CHEMBL233248,,146764.0
+[C][=C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C],C=CCOC(=O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HOMAGVUCNZNWBC-UHFFFAOYSA-N,17816.0,"This molecule is a clear colorless to pale yellow liquid with overripe fruit odor and an apple taste. (NTP, 1992)",CHEMBL1887355,,
+[S-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],[S-]c1nc2ccccc2s1,0.0,0.0,1.0,,0.0,0.0,1.0,,0.0,1.0,1.0,0.0,YXIWHUQXZSMYRE-UHFFFAOYSA-M,,,,[S-]c1nc2ccccc2s1,
+[C][C][C][C][N][C][C],CCCCNCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QHCCDDQKNUYGNC-UHFFFAOYSA-N,25914.0,"This molecule appears as a colorless liquid with an ammonia-like odor. Insoluble in water and less dense than water. Flash point 65 °F. Vapors much heavier than air. Liquid and vapors strongly irritate skin, eyes and mucous membranes. Contact with liquid may cause burns.",CHEMBL1598939,,
+[C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PZRHRDRVRGEVNW-UHFFFAOYSA-N,4197.0,"This molecule is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines.",CHEMBL189,,
+[C][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RONZAEMNMFQXRA-UHFFFAOYSA-N,4205.0,This molecule is a tetracyclic antidepressant with a somewhat unique mechanism of action. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL654,,
+[C][C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][N][C],CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,1.0,0.0,0.0,,,0.0,,1.0,,0.0,1.0,1.0,VKHAHZOOUSRJNA-GCNJZUOMSA-N,55245.0,"This molecule is a potent synthetic steroidal antiprogesterone which is used as a single dose in combination with misoprostol, a prostaglandin analogue, to induce medical abortion. Mifepristone with misoprostol have not been associated with serum enzyme elevations or with clinically apparent liver injury.",CHEMBL1276308,,
+[C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1cccc2cccnc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JRLTTZUODKEYDH-UHFFFAOYSA-N,11910.0,"This molecule appears as yellow liquid or oil. (NTP, 1992)",CHEMBL1702610,,
+[O][=S][Branch1][C][O-1][C][O],O=S([O-])CO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SBGKURINHGJRFN-UHFFFAOYSA-M,3566445.0,"cid is 3566445,compound_name is Sodium formaldehydesulfoxylate dihydrate,cid_paras is 3566445,Molecular_Weight is 95.10,XLogP3 is -1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 94.98029013,Monoisotopic_Mass is 94.98029013,Topological_Polar_Surface_Area is 79.6,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is -1,Complexity is 36.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S([O-])CO,
+[C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Cc1ccc2ncccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LUYISICIYVKBTA-UHFFFAOYSA-N,7059.0,"This molecule appears as clear pale yellow liquid or oil. (NTP, 1992)",CHEMBL1412508,,
+[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1],COC(=O)C(c1ccccc1)C1CCCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DUGOZIWVEXMGBE-UHFFFAOYSA-N,4158.0,"This molecule is a central nervous system stimulant used for the therapy of attention deficit disorder and narcolepsy. This molecule has been linked to a low rate of serum aminotransferase elevations during therapy and to rare instances of acute, clinically apparent liver injury, generally after its intravenous abuse.",CHEMBL796,,
+[N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFGHCGITMMYXAQ-UHFFFAOYSA-N,4236.0,"These molecules is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is a sulfoxide and a monocarboxylic acid amide.",CHEMBL1373,,
+[C][C][S][C][=Branch1][C][=O][Cl],CCSC(=O)Cl,,,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QCMHWZUFWLOOGI-UHFFFAOYSA-N,,,CHEMBL1379791,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Oc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WXNZTHHGJRFXKQ-UHFFFAOYSA-N,4684.0,"This molecule appears as white crystals with a strong phenol odor. Slightly soluble to soluble in water, depending on the isomer, and denser than water. Noncombustible. Used as an intermediate in organic synthesis of dyes and drugs.",CHEMBL57053,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Cc1ccc(N)cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RZXMPPFPUUCRFN-UHFFFAOYSA-N,7813.0,"This molecule is a colorless solid. Melting point 44 °C (111 °F). Specific gravity 1.046. Vapor heavier than air. Produces toxic oxides of nitrogen during combustion. May be absorbed through the skin. Used in dyes, and in organic chemical manufacturing., This molecule is an aminotoluene in which the amino substituent is para to the methyl group.",CHEMBL58521,,30091.0
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C],C=CC(=O)OCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFVWNXQPGQOHRJ-UHFFFAOYSA-N,7819.0,"This molecule appears as a clear colorless liquid with an acrid odor. Flash point 86 °F. Less dense than water. Vapors irritate eyes and respiratory system. May polymerize exothermically if heated or contaminated. If polymerization takes place inside a container, the container may rupture violently.",CHEMBL1606107,,
+[C][C][C][Br],CCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CYNYIHKIEHGYOZ-UHFFFAOYSA-N,7840.0,"This molecule is a colorless liquid. Commercial 1-bromopropane includes not only 1-bromopropane, but also additives that improve its performance in the desired application and stabilizers to inhibit decomposition. This molecule was originally used in the production of pesticides, flavors and fragrances, pharmaceuticals, and other chemicals.",CHEMBL1230095,,
+[O][C][C][Cl],OCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SZIFAVKTNFCBPC-UHFFFAOYSA-N,34.0,This molecule is a colorless liquid with an ether-like odor. It is soluble in water and is also a combustible liquid. Its vapors are heavier than air and it is very toxic by inhalation and skin absorption. Prolonged exposure to low concentrations or short term exposure to high concentrations may result in adverse health effects.,CHEMBL191244,,
+[C][C][C][#N],CCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVSKHRXBFJPNKK-UHFFFAOYSA-N,7854.0,"This molecule appears as a colorless liquid with an ether-like odor. Density 0.683 g / cm3. Flash point 61 °F. Toxic by inhalation, skin absorption, and ingestion. Vapors are heavier than air. Used as a solvent, and to make other chemicals., This molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile., This molecule is a natural product found in Apis with data available., This molecule is a chemical compound of cyanide.",CHEMBL15871,,
+[C][C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][O][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2],CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,0.0,,0.0,,,,,,,,1.0,,GPNYZBKIGXGYNU-UHFFFAOYSA-N,,,CHEMBL3182523,,406394.0
+[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][S-1][N][C][Ring1][#Branch2][=O],CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUJDSEJGGMCXSG-UHFFFAOYSA-M,3867239.0,This molecule is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental.,,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O,
+[C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)OCCc1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HVGZQCSMLUDISR-UHFFFAOYSA-N,31225.0,This molecule is a member of benzenes.,CHEMBL1867360,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][O],CC1(C)C(=O)NC(=O)N1CO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SIQZJFKTROUNPI-UHFFFAOYSA-N,67000.0,"This molecule is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal.",CHEMBL1892087,,
+[C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch2][C],C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,1.0,0.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,ONKUMRGIYFNPJW-KIEAKMPYSA-N,9270.0,"This molecule is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It is functionally related to an ethynodiol.",CHEMBL1200624,,
+[C][C][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][C][Ring1][=C],CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NNYBQONXHNTVIJ-UHFFFAOYSA-N,3308.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and is used long term for therapy of chronic arthritis and short term for acute pain. This molecule has been linked to rare instances of clinically apparent drug induced liver disease.,CHEMBL622,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,,0.0,1.0,,0.0,,,0.0,,,,PYTMYKVIJXPNBD-UHFFFAOYSA-N,60974.0,"This molecule is the citrate salt form of clomiphene, a triphenylethylene nonsteroidal ovulatory stimulant evaluated for antineoplastic activity against breast cancer. Clomiphene has both estrogenic and anti-estrogenic activities that compete with estrogen for binding at estrogen receptor sites in target tissues.  This agent causes the release of the pituitary gonadotropins follicle stimulating hormone (FSH) and luteinizing hormone (LH), leading to ovulation. (NCI04)",CHEMBL3185958,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KNHUKKLJHYUCFP-UHFFFAOYSA-N,2796.0,This molecule is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. This molecule therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury.,CHEMBL565,,
+[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KRKNYBCHXYNGOX-UHFFFAOYSA-N,311.0,"This molecule appears as colorless, odorless crystals with an acid taste. Denser than water. (USCG, 1999)",CHEMBL1261,,
+[C][C][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][Ring1][O][C][=Branch1][C][=O][O],CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,KPSRODZRAIWAKH-UHFFFAOYSA-N,2763.0,"This molecule is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.",CHEMBL557555,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccccc1C(=O)OCC=Cc1ccccc1,0.0,0.0,1.0,,,0.0,0.0,,0.0,,,0.0,GABQNAFEZZDSCM-UHFFFAOYSA-N,5284369.0,"This molecule appears as brownish or reddish-yellow powder or light yellow solid with a fruity taste. (NTP, 1992)",CHEMBL3183749,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DVEKCXOJTLDBFE-UHFFFAOYSA-N,,,CHEMBL1232088,,
+[C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C],CCCCCCCCC(CO)CCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XULHFMYCBKQGEE-UHFFFAOYSA-N,95337.0,This molecule is an aliphatic alcohol.,CHEMBL3560208,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Cc1c(Cl)cccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XCSNRORTQRKCHB-UHFFFAOYSA-N,6740.0,"This molecule is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 ℃) solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound.",CHEMBL3182075,,
+[C][=C][C][O][C][C][Branch1][C][O][C][Cl],C=CCOCC(O)CCl,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DLVRPVNJFWEIFV-UHFFFAOYSA-N,12384091.0,"cid is 12384091,compound_name is (2R)-1-(Allyloxy)-3-chloropropan-2-ol,cid_paras is 12384091,Molecular_Weight is 150.60,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 150.0447573,Monoisotopic_Mass is 150.0447573,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 75.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183647,,
+[C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][P],CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,0.0,,0.0,,,0.0,,,0.0,,,1.0,GMBRUAIJEFRHFQ-UHFFFAOYSA-N,3033865.0,This molecule is a dichlorobenzene.,CHEMBL2229892,,
+[N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O],Nc1cc([N+](=O)[O-])ccc1C(=O)O,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,UEALKTCRMBVTFN-UHFFFAOYSA-N,12076.0,"This molecule appears as orange prisms or orange powder. Sweet taste. (NTP, 1992)",CHEMBL1603870,,312826.0
+[C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C(=O)NC(N)=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJOQSQHYDOFIOX-UHFFFAOYSA-N,72060.0,This molecule is an amine.,CHEMBL2107062,,
+[O][=C][S][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][Cl],O=c1ssc(Cl)c1Cl,0.0,0.0,0.0,,0.0,,,1.0,0.0,1.0,,,QGSRKGWCQSATCL-UHFFFAOYSA-N,14503.0,This molecule is a fda approved slimicide for use in food-contact paper and paperboard.,CHEMBL1981277,,
+[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][C][/N][=N][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=C][Ring1][P][O],O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,,,,,1.0,0.0,,1.0,1.0,0.0,,0.0,YVJPMMYYRNHJAU-CCEZHUSRSA-N,,,CHEMBL1428964,,268431.0
+[C][C][N][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,0.0,,,,,0.0,0.0,1.0,,,1.0,1.0,HQCBCYUEDZNVBO-UHFFFAOYSA-N,1551050.0,This molecule is a cationic C3 cyanine dye having quinolin-2-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye and a quinolinium ion.,CHEMBL1433292,,269499.0
+[N][=C][Branch1][C][N][N][N][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1,0.0,,,,,1.0,1.0,1.0,1.0,1.0,1.0,1.0,XQCFHQBGMWUEMY-UHFFFAOYSA-N,,,CHEMBL2360738,,
+[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C],CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MIMDHDXOBDPUQW-UHFFFAOYSA-N,,,CHEMBL3187412,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)C(=O)[O-],,,,,,,,0.0,,0.0,,,BJEPYKJPYRNKOW-UHFFFAOYSA-L,160434.0,This molecule is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It is functionally related to a succinate(2-). It is a conjugate base of a malic acid.,,O=C([O-])CC(O)C(=O)[O-],
+[O][=C][Branch2][Ring1][Branch1][O][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TYTTZVDFWCBYPG-UHFFFAOYSA-N,,,CHEMBL3184247,,
+[N][C][=Branch1][C][=O][N][Branch1][C][O][C@@H1][C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][P],NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21,0.0,0.0,,,,0.0,0.0,,1.0,0.0,,0.0,FYAQEFBDKOWIIL-CQSZACIVSA-N,10661936.0,"cid is 10661936,compound_name is 1-hydroxy-1-[(3R)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-3-yl]urea,cid_paras is 10661936,Molecular_Weight is 300.31,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 300.11100700,Monoisotopic_Mass is 300.11100700,Topological_Polar_Surface_Area is 85,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 386,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185249,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2],CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RCLXAPJEFHPYEG-ZWKOTPCHSA-N,,,CHEMBL39933,,
+[C][C][C][=C][C][Branch2][Branch1][=Branch1][S][C][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][=C][C][=C][Ring2][Ring2][=Branch1][O][C][C][=Branch1][C][=O][O],CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,0.0,0.0,0.0,,,1.0,1.0,,,,1.0,,CESIUPFUCGHEPP-UHFFFAOYSA-N,,,CHEMBL3184155,,
+[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][S][C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1],CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,0.0,,0.0,0.0,,0.0,,1.0,0.0,0.0,,1.0,GWNOTCOIYUNTQP-FQLXRVMXSA-N,3001322.0,A spiro-diketo-piperazine; a potent noncompetitive allosteric antagonist of the CCR5 receptor with concomitantly potent antiviral effects for HIV-1.,CHEMBL1255794,,
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2],Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,0.0,,0.0,,,0.0,1.0,,,,,,ZZCHHVUQYRMYLW-HKBQPEDESA-N,170364.0,This molecule is an L-tyrosine derived and peroxisome proliferator-activated receptor (PPAR) agonist with hypoglycemic and lipid lowering activity. This molecule shows greater selectivity over PPARgamma than PPARalpha. This agent is developed for the treatment of hepatic fibrosis.,CHEMBL107367,,61965.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][P][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][P][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][P][=C][Branch1][C][Cl][C][=C][Ring2][Ring2][#Branch2][F],CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,,0.0,AWXQYTLSBPWDMJ-UHFFFAOYSA-N,10349731.0,"cid is 10349731,compound_name is 4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methyl-benzenesulfonamide,cid_paras is 10349731,Molecular_Weight is 696.2,XLogP3 is 6.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 695.2508453,Monoisotopic_Mass is 695.2508453,Topological_Polar_Surface_Area is 95.9,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1240,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1784521,,328269.0
+[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F],N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,ZDYGKWOTFUOWOA-UHFFFAOYSA-N,,,CHEMBL3187461,,
+[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][S][O][C][C@H1][Branch1][C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Branch1][C][C][C],CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,JMPSZYHYDMQFEO-KRWDZBQOSA-N,,,CHEMBL1230612,,
+[O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YYFGRAGNYHYWEZ-UHFFFAOYSA-N,,,CHEMBL2104298,,
+[C][S][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,IZTQOLKUZKXIRV-YRVFCXMDSA-N,9833444.0,This molecule is an oligopeptide.,CHEMBL1121,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring1][O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,MUMGGOZAMZWBJJ-KZYORJDKSA-N,10204.0,"This molecule is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.",CHEMBL196228,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][=N][O][O][Ring1][Branch2],O=[N+]([O-])c1ccc(C=NO)o1,,,,,,,,1.0,,0.0,,,PTBKFATYSVLSSD-UHFFFAOYSA-N,22601.0,"This molecule is a C-nitro compound, a member of furans and an aldoxime.",CHEMBL2362258,,
+[C][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Cc1ccc(O)c2ncccc12,0.0,0.0,0.0,,,0.0,,1.0,0.0,1.0,0.0,1.0,RPVGLMKJGQMQSN-UHFFFAOYSA-N,71208.0,This molecule is a hydroxyquinoline.,CHEMBL1410814,,263848.0
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O].[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][O],CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO,0.0,0.0,,,1.0,0.0,0.0,,0.0,0.0,,0.0,HLFJBIVEMZFFOG-UHFFFAOYSA-N,,,CHEMBL2105201,,
+[C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CNCCCC1c2ccccc2C=Cc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BWPIARFWQZKAIA-UHFFFAOYSA-N,4976.0,"This molecule is a tricyclic antidepressant that was previously widely used in the therapy of major depression. Most of the tricyclic antidepressants have been shown to cause a low rate of mild and transient serum enzyme elevations and rare cases of clinically apparent acute cholestatic liver injury. The potential hepatotoxicity specifically of protriptyline, however, has not been well defined.",CHEMBL668,,
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GNZCRYWFWKFIDM-UHFFFAOYSA-N,10718.0,This molecule is a member of benzamides.,CHEMBL1487804,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COc1ccccc1OC(=O)Oc1ccccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ORUJFMPWKPVXLZ-UHFFFAOYSA-N,11104.0,This molecule is a member of methoxybenzenes.,CHEMBL1898058,,
+[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O],O=C(/C=C/c1ccccc1)NCCO,,,,,,,,0.0,,0.0,,,OSCTXCOERRNGLW-VOTSOKGWSA-N,1550874.0,This molecule is a member of cinnamamides and a secondary carboxamide.,CHEMBL102358,,
+[C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HUCXKZBETONXFO-AJDZVAQLSA-N,5282199.0,"This molecule is a terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a hepatoprotective agent, a nephroprotective agent, a neuroprotective agent and a Hsp70 inducer. It is a methyl ketone and a terpene ketone. It contains a geranylgeranyl group.",CHEMBL3183658,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(Nc1ccc(O)cc1)c1ccccc1O,0.0,,1.0,,1.0,0.0,0.0,,1.0,,1.0,0.0,LGCMKPRGGJRYGM-UHFFFAOYSA-N,4602.0,This molecule is an organic molecular entity.,CHEMBL389507,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][O][Ring1][N],CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QLCGXXYDHCTVKP-UHFFFAOYSA-N,,,CHEMBL3184534,,
+[O][=P][Branch1][C][O-1][Branch1][C][O][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O],O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DKJJVAGXPKPDRL-UHFFFAOYSA-L,,,,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O],CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O,0.0,0.0,0.0,0.0,0.0,,1.0,,0.0,,0.0,,DIOYAVUHUXAUPX-KHPPLWFESA-N,6912870.0,This molecule is a N-acyl-amino acid.,CHEMBL3183932,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CCc1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MLPVBIWIRCKMJV-UHFFFAOYSA-N,11357.0,"This molecule appears as a brown liquid. Insoluble in water and less dense than water. Hence floats on water. May irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation or skin absorption.",CHEMBL3185556,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N],CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KTOYYUONFQWSMW-UHFFFAOYSA-N,37767.0,This molecule is a member of phenothiazines.,CHEMBL2106439,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][O][C][=C][Branch1][Ring2][N][C][=O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ANMATWQYLIFGOK-UHFFFAOYSA-N,124246.0,This molecule is an organic molecular entity.,CHEMBL2107455,,
+[N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],NNc1nncc2ccccc12,0.0,0.0,1.0,,1.0,,0.0,1.0,0.0,1.0,0.0,0.0,RPTUSVTUFVMDQK-UHFFFAOYSA-N,3637.0,This molecule is a commonly used oral antihypertensive agent that acts by inducing peripheral vasodilation. This molecule has been linked to several forms of acute liver injury as well as a lupus-like syndrome.,CHEMBL276832,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DKHGMERMDICWDU-GHDNBGIDSA-N,5282367.0,"This molecule is a menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has a role as a bone density conservation agent, a human metabolite, an antioxidant, an anti-inflammatory agent and a neuroprotective agent.",CHEMBL259223,,
+[O][=S][=Branch1][C][=O][Branch2][#Branch2][=Branch1][O][C][C@H1][O][C@H1][Branch2][=Branch1][#Branch2][O][C@][Branch1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][O][C@H1][Branch1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C@@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C@@H1][Ring2][Ring1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C@@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C@@H1][Ring2][Branch1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][O][AlH3][Branch1][C][O][O].[O][AlH3][Branch1][C][O][AlH3][Branch1][C][O][O].[O][AlH3][Branch1][C][O][AlH3][Branch1][C][O][O].[O][AlH3][Branch1][C][O][AlH3][Branch1][C][O][O].[O][AlH3][Branch1][C][O][AlH3][Branch1][C][O][O],O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,PUNMAODQIVRTTN-PIPKHVHYSA-A,,,CHEMBL3187163,,
+[C][C][=Branch1][C][=O][O][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=N][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][Ring1],CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1,0.0,0.0,1.0,0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,GRMDKKJYMUDEJO-WCWDXBQESA-N,,,CHEMBL3182785,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCCCCCCN(CCO)CCO,0.0,,0.0,,0.0,0.0,,0.0,,,,,CPHJEACXPATRSU-UHFFFAOYSA-N,,,CHEMBL3183342,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,AURFZBICLPNKBZ-SYBPFIFISA-N,92786.0,"This molecule is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative.",CHEMBL207538,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C],CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0.0,0.0,,0.0,,0.0,0.0,,0.0,,,0.0,VHEOUJNDDFHPGJ-UHFFFAOYSA-N,161562.0,This molecule is a member of phenothiazines.,CHEMBL92281,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],CCCOC(=O)c1cc(O)c(O)c(O)c1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,ZTHYODDOHIVTJV-UHFFFAOYSA-N,4947.0,This molecule appears as fine white to creamy-white crystalline powder. Odorless or with a faint odor. Melting point 150 °C. Insoluble in water. Slightly bitter taste.,CHEMBL7983,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1C=NCc1ccccc1,,,,,,,,0.0,,0.0,,,LPSMMAHYAIVSQW-UHFFFAOYSA-N,,,CHEMBL2354423,,
+[C][C][Branch1][C][O][C][O],CC(O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DNIAPMSPPWPWGF-UHFFFAOYSA-N,1030.0,"This molecule is a synthetic liquid substance that absorbs water. This molecule is also used to make polyester compounds, and as a base for deicing solutions. This molecule is used by the chemical, food, and pharmaceutical industries as an antifreeze when leakage might lead to contact with food. The Food and Drug Administration (FDA) has classified propylene glycol as an additive that is “generally recognized as safe” for use in food. It is used to absorb extra water and maintain moisture in certain medicines, cosmetics, or food products. It is a solvent for food colors and flavors, and in the paint and plastics industries. This molecule is also used to create artificial smoke or fog used in fire-fighting training and in theatrical productions. Other names for propylene glycol are 1,2-dihydroxypropane, 1,2-propanediol, methyl glycol, and trimethyl glycol. This molecule is clear, colorless, slightly syrupy liquid at room temperature. It may exist in air in the vapor form, although propylene glycol must be heated or briskly shaken to produce a vapor. This molecule is practically odorless and tasteless., Thick odorless colorless liquid. Mixes with water. (USCG, 1999), These molecules is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59℃) and high-boiling (188℃) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has a role as a protic solvent, an allergen, a human xenobiotic metabolite and a mouse metabolite. It is a member of propane-1,2-diols and a glycol., A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations., These molecules is a propanediol that exists as a clear, colorless and hygroscopic liquid and consists of propane where the hydrogens at positions 1 and 2 are substituted by hydroxyl groups. Propylene glycol is used as an organic solvent and diluent in pharmaceuticals and many other industrial applications., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis vinifera and Arabidopsis thaliana with data available., This molecule is an organic compound (a diol alcohol), usually a tasteless, odorless, and colorless clear oily liquid that is hygroscopic and miscible with water, acetone, and chloroform. It is manufactured by the hydration of propylene oxide. Propylene glycol is used as a solvent for intravenous, oral, and topical pharmaceutical preparations It is generally considered safe. However in large doses it can be toxic, especially if given over a short period of time. Intravenous lorazepam contains the largest amount of propylene glycol of commonly used drugs. In adults with normal liver and kidney function, the terminal half-life of propylene glycol ranges from 1.4 to 3.3 hours. Propylene glycol is metabolized by the liver to form lactate, acetate, and pyruvate. The nonmetabolized drug is excreted in the urine mainly as the glucuronide conjugate, approximately 12 to 45 percent is excreted unchanged in urine. Renal clearance decreases as the dose administered increases (390 ml/minute/173 m2 at a dose of 5 g/day but only 144 ml/minute/173 m2 at a dose of 21 g/day). These data suggest that renal clearance declines at higher propylene glycol doses because of saturation of proximal tubular secretion of the drug. As an acceptable level of propylene glycol has not been defined, the clinical implication of a propylene glycol level is unclear. The World Health Organization (WHO) recommends a maximum consumption of 25 mg/kg/day (1.8 g/day for a 75 kg male) of propylene glycol when used as a food additive, but this limit does not address its use as a drug solvent. No maximum dose is recommended in the literature for intravenous therapy with propylene glycol. Intoxication occurs at much higher doses than the WHO dose limit and is exclusive to pharmacologic exposure. Propylene glycol toxicity includes development of serum hyperosmolality, lactic acidosis, and kidney failure. It has been suggested that proximal tubular necrosis is the cause of acute kidney injury from propylene glycol. Along these lines, proximal tubular cell injury occurs in cultured human cells exposed to propylene glycol. Acute tubular necrosis was described with propylene glycol toxicity in a case of concomitant administration of intravenous lorazepam and trimethoprim sulfamethoxazole. Propylene glycol induced intoxication can also mimic sepsis or systemic inflammatory response syndrome (SIRS). Patients suspected of having sepsis with negative cultures should be evaluated for propylene glycol toxicity if they have been exposed to high dose lorazepam or other medications containing this solvent. (A7897)",CHEMBL286398,,
+[Br][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][C][Branch1][C][Br][=C][Ring1][S],Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XYBSIYMGXVUVGY-UHFFFAOYSA-N,95170.0,This molecule is an organobromine compound and an aromatic ether.,CHEMBL229760,,141797.0
+[O][=C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2],O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LQQIVYSCPWCSSD-UHFFFAOYSA-N,21847.0,This molecule is a member of piperidines.,CHEMBL10272,,2569.0
+[C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],CCCc1cc(=O)[nH]c(=S)[nH]1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KNAHARQHSZJURB-UHFFFAOYSA-N,657298.0,"This molecule is an antithyroid medication used in the therapy of hyperthyroidism and Graves disease. This molecule has been linked to serum aminotransferase elevations during therapy as well as to a clinically apparent, idiosyncratic liver injury that can be severe and even fatal.",CHEMBL1518,,
+[C][C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N],CCc1cnc(C(=O)O)c(C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTAVBTGOXNGCJR-UHFFFAOYSA-N,,,CHEMBL3185109,,
+[C][/C][Branch1][C][Cl][=C][/C][Cl],C/C(Cl)=C/CCl,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,WLIADPFXSACYLS-RQOWECAXSA-N,,,CHEMBL1477797,,
+[C][C][O][Si][Branch1][Branch1][C][C][C][#N][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCC#N)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBQYMXVQHATSCC-UHFFFAOYSA-N,,,CHEMBL3181996,,
+[C][C][O][Si][Branch1][Branch1][C][C][C][N][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCCN)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WYTZZXDRDKSJID-UHFFFAOYSA-N,,,CHEMBL1542365,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GETTZEONDQJALK-UHFFFAOYSA-N,7368.0,This molecule appears as a clear colorless liquid with an aromatic odor. Flash point of 54 °F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.,CHEMBL15897,,
+[C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2scnc2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IOJUPLGTWVMSFF-UHFFFAOYSA-N,7222.0,"This molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.",CHEMBL510309,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O],c1ccc2c(c1)ccc1ncccc12,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,,1.0,HCAUQPZEWLULFJ-UHFFFAOYSA-N,6796.0,"This molecule appears as yellow crystals or white powder. Characteristic irritating odor. (NTP, 1992)",CHEMBL1565107,,
+[C][C][=Branch1][C][=O][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QRWAIZJYJNLOPG-UHFFFAOYSA-N,95416.0,"CID is 95416,compound_name is Benzoin acetate,cid_paras is 95416,Molecular_Weight is 254.28,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 254.094294304,Monoisotopic_Mass is 254.094294304,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 312.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1597449,,
+[C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OYPPVKRFBIWMSX-SXGWCWSVSA-N,5365247.0,This molecule is a member of styrenes.,CHEMBL37744,,
+[C][I].[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1],CI.CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MEDVSWOAFSVVIF-KOQCZNHOSA-N,,,,CI.CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,
+[C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][O],c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,,,,,,,,0.0,,0.0,,,KUBONGDXTUOOLM-UHFFFAOYSA-N,91769.0,This molecule is a member of piperidines.,CHEMBL419296,,
+[O][=C][Branch2][Ring2][Ring2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,,0.0,GPMXUUPHFNMNDH-UHFFFAOYSA-N,5567.0,This molecule is an aromatic ketone.,CHEMBL15023,,
+[C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][=Branch2][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2],Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JPAWFIIYTJQOKW-UHFFFAOYSA-N,4593.0,This molecule is a member of bipyridines.,CHEMBL1474900,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],O=C(O)c1cc(O)c(O)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LNTHITQWFMADLM-UHFFFAOYSA-N,370.0,"This molecule is an odorless white solid. Sinks in water. (USCG, 1999)",CHEMBL288114,,19466.0
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P],Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HEMJJKBWTPKOJG-UHFFFAOYSA-N,3463.0,This molecule is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. This molecule therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury.,CHEMBL457,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2],CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,0.0,1.0,1.0,1.0,,1.0,1.0,1.0,0.0,1.0,1.0,,LGLFFNDHMLKUMI-UHFFFAOYSA-N,3468.0,This molecule is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent.,CHEMBL459265,,
+[C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],CC(=O)OC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HIGQPQRQIQDZMP-DHZHZOJOSA-N,1549026.0,"This molecule is a clear colorless liquid with an odor of lavender. (NTP, 1992)",CHEMBL1369384,,253121.0
+[C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][=C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O],C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IXORZMNAPKEEDV-OBDJNFEBSA-N,6466.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1232952,,
+[Br][C][C][C][C][Br],BrCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ULTHEAFYOOPTTB-UHFFFAOYSA-N,10584886.0,"cid is 10584886,compound_name is 1,4-dibromo(1,4-13C2)butane,cid_paras is 10584886,Molecular_Weight is 217.90,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 3,Exact_Mass is 217.90394,Monoisotopic_Mass is 215.90599,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 17.5,Isotope_Atom_Count is 2,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185714,,
+[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O],OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HDTRYLNUVZCQOY-LIZSDCNHSA-N,7427.0,"This molecule is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector.",CHEMBL1236395,,
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1ccccc1)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOZIRNMDEZKZHM-UHFFFAOYSA-N,7601.0,This molecule is a member of benzenes.,CHEMBL3183441,,
+[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)CCc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NJGBTKGETPDVIK-UHFFFAOYSA-N,21648.0,"This molecule is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has a role as a flavouring agent, a fragrance, a metabolite, a hepatoprotective agent, a cosmetic and an androgen antagonist. It is a member of phenols and a methyl ketone.",CHEMBL105912,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][O],CC(C)CCCC(C)CCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PRNCMAKCNVRZFX-UHFFFAOYSA-N,7792.0,"This molecule is a natural product found in Ambrosia confertiflora, Persicaria hydropiperoides, and Persicaria minor with data available.",CHEMBL3181881,,
+[N][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][N],NNC(=O)CCCCC(=O)NN,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IBVAQQYNSHJXBV-UHFFFAOYSA-N,,,CHEMBL3185968,,
+[O][=C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1],O=C1CCCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VANNPISTIUFMLH-UHFFFAOYSA-N,7940.0,"This molecule is a cyclic dicarboxylic anhydride that is oxane which carries oxo groups at positions 2 and 6. It is used as an intermediate in the production of pharmaceuticals, corrosion inhibitors, and polymers (E.g. epoxy polyesters). It is a cyclic dicarboxylic anhydride and a member of oxanes. It is functionally related to a glutaric acid.",CHEMBL3188341,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGXWDWUGBIJHDO-UHFFFAOYSA-N,8048.0,This molecule is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.,CHEMBL3184829,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZPTRYWVRCNOTAS-UHFFFAOYSA-M,,,CHEMBL3560885,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[N][#C][N][=C][=N-1],CCn1cc[n+](C)c1.N#CN=C=[N-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MKHFCTXNDRMIDR-UHFFFAOYSA-N,,,CHEMBL3183885,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LRESCJAINPKJTO-UHFFFAOYSA-N,11731903.0,"cid is 11731903,compound_name is 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide,cid_paras is 11731903,Molecular_Weight is 391.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 3,Exact_Mass is 391.00951716,Monoisotopic_Mass is 391.00951716,Topological_Polar_Surface_Area is 94.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 447,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3185063,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O],O=C(O)c1ccccc1O.OCCN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UEVAMYPIMMOEFW-UHFFFAOYSA-N,25213.0,"This molecule is an organic compound or a salt formed between triethanolamine and salicylic acid. Triethanolamine neutralizes the acidity of the salicylic acid. It is a topical analgesic used for temporary relief of minor pain associated with arthritis, simple backache, muscle strains, sprains, and bruises. Unlike other topical analgesics, trolamine salicylate has no distinct odor which improves patient acceptability. It also displays low systemic absorption upon dermal or topical administration and has low skin irritant properties. As with other salicylates, trolamine salicylate is an inhibitor of cyclo-oxygenase (COX) enzymes with no reported selectivity towards a specific enzyme isoform. This molecule serves as an active ingredient in topical over-the-counter products for temporary management of mild to moderate muscular and joint pains.",CHEMBL2107288,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HSLXOARVFIWOQF-UHFFFAOYSA-N,,,CHEMBL3184506,,
+[C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C].[C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],COP(=O)([O-])OC.Cn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSGLHYXFTXGIAQ-UHFFFAOYSA-M,,,CHEMBL3188387,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])OOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JRKICGRDRMAZLK-UHFFFAOYSA-L,107879.0,This molecule is a sulfur oxoanion and a sulfur oxide. It is a conjugate base of a peroxydisulfuric acid.,,O=S(=O)([O-])OOS(=O)(=O)[O-],
+[O][=N+1][Branch1][C][O-1][O-1].[K+1],O=[N+]([O-])[O-].[K+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FGIUAXJPYTZDNR-UHFFFAOYSA-N,24434.0,"This molecule appears as a white to dirty gray crystalline solid. Water soluble. Noncombustible, but accelerates the burning of combustible materials. If large quantities are involved in fire or the combustible material is finely divided an explosion may result. May explode under prolonged exposure to heat or fire. Toxic oxides of nitrogen are produced in fires. Used in solid propellants, explosives, fertilizers.",CHEMBL1644029,,
+[C][C][C][N][C][C][C],CCCNCCC,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,WEHWNAOGRSTTBQ-UHFFFAOYSA-N,8902.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL3185961,,
+[C][C][C][Branch1][C][O][O][C][Branch1][C][O][C][C],CCC(O)OC(O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QYSXYAURTRCDJU-UHFFFAOYSA-N,6537503.0,"cid is 6537503,compound_name is 1-(1-Hydroxypropoxy)propan-1-ol,cid_paras is 6537503,Molecular_Weight is 134.17,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 134.094294304,Monoisotopic_Mass is 134.094294304,Topological_Polar_Surface_Area is 49.7,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 57.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1375124,,
+[N][C][=N][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O],Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,HBUBKKRHXORPQB-FJFJXFQQSA-N,657237.0,This molecule is a purine analogue and antineoplastic agent used in the therapy of chronic lymphocytic leukemia (CLL) and in immunosuppressive regimens in preparation of hematopoietic cell transplantation (HCT). This molecule is associated with a low rate of transient serum enzyme elevations during therapy and has only rarely been implicated in cases of clinically apparent acute liver injury with jaundice. This molecule has potent immunosuppressive activity and has been associated with many cases of reactivation of hepatitis B.,CHEMBL1568,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1)Nc1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,GWEHVDNNLFDJLR-UHFFFAOYSA-N,7595.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL354676,,
+[O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring2][Ring1],OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,,,,,,,,,,1.0,,MDLAAYDRRZXJIF-UHFFFAOYSA-N,33630.0,This molecule is a diarylmethane.,CHEMBL47050,,
+[O][C][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O],OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,NJMYODHXAKYRHW-DVZOWYKESA-N,5281881.0,This molecule is a flupenthixol in which the double bond adopts a cis-configuration. It has a role as a dopaminergic antagonist. It is a conjugate base of a cis-flupenthixol(2+).,CHEMBL54661,,
+[C][C][Branch2][Ring1][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C,,,,,,,,0.0,,0.0,,,NARHAGIVSFTMIG-UHFFFAOYSA-N,22565.0,This molecule is a diarylmethane.,CHEMBL92915,,
+[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][Ring1][S],O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,,,,,,,,,,0.0,,,LGUDKOQUWIHXOV-UHFFFAOYSA-N,,,CHEMBL64979,,
+[C][N][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=N][=O],CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O,,,,,,,,,,0.0,,,PYZOVVQJTLOHDG-FQEVSTJZSA-N,10693833.0,"cid is 10693833,compound_name is R-Lotrafiban,cid_paras is 10693833,Molecular_Weight is 428.5,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 428.24235551,Monoisotopic_Mass is 428.24235551,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 673,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL356301,,87408.0
+[C][O][C][C][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S],COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1,,,,,,,,0.0,,0.0,,,XVVYXEULMMRGKZ-UHFFFAOYSA-N,,,,COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1],Oc1ccccc1-c1nnco1,,,,,,,,0.0,,0.0,,,OINXXHYENYVYPB-UHFFFAOYSA-N,13883.0,"This molecule is a biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has a role as a sedative. It is a member of 1,3,4-oxadiazoles, a member of phenols and a biaryl.",CHEMBL1903897,,
+[C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],C1CN2CCC1CC2,,,,,,,,0.0,,0.0,,,SBYHFKPVCBCYGV-UHFFFAOYSA-N,7527.0,This molecule is a saturated organic heterobicyclic parent and a member of quinuclidines.,CHEMBL1209648,,226390.0
+[C][C][N][Branch1][Ring1][C][C][C][C][N],CCN(CC)CCN,,,,,,,,0.0,,0.0,,,UDGSVBYJWHOHNN-UHFFFAOYSA-N,,,CHEMBL52701,,
+[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O,,,,,,,,0.0,,0.0,,,MRWQRJMESRRJJB-UHFFFAOYSA-N,70569.0,This molecule is an oxopurine.,CHEMBL2105338,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][O],CS(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFVFQIVMOAPDHO-UHFFFAOYSA-N,6395.0,This molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate.,CHEMBL3039600,,
+[C][Si][Branch1][C][C][Branch1][C][C][C],C[Si](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZDYPVPMEAXLPK-UHFFFAOYSA-N,6396.0,"This molecule appears as a colorless, mildly acidic volatile liquid. A serious fire hazard. Mildly toxic by ingestion. Emits acrid smoke and fumes when heated to high temperatures. Less dense than water and insoluble in water, but soluble in most organic solvents. Used as an aviation fuel and as an internal standard for nmr analytical instruments.",CHEMBL68073,,
+[C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O],CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,0.0,0.0,0.0,,,,,1.0,0.0,,1.0,,PCCSBWNGDMYFCW-UHFFFAOYSA-N,213032.0,"These molecules is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone.",CHEMBL1812200,,
+[N][C][=N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][N][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C],Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVBPIULPVIDEAO-LBPRGKRZSA-N,135398658.0,This molecule appears as odorless orange-yellow needles or platelets. Darkens and chars from approximately 482 °F.,CHEMBL1622,,
+[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCOC(=O)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XIDPSKQLXKCVQN-UHFFFAOYSA-N,,,CHEMBL3183469,,
+[Br][C][C][C][O][Ring1][Ring1],BrCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GKIPXFAANLTWBM-UHFFFAOYSA-N,18430.0,This molecule appears as a colorless volatile liquid. Flash point 22 °F. Slightly soluble in water and denser than water. Toxic by inhalation and ingestion. A strong skin irritant. Used to make rubber.,CHEMBL3183066,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Branch1][C][Br][C][Branch1][C][O-1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2],O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,AZXGXVQWEUFULR-UHFFFAOYSA-L,2771919.0,"This molecule is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.",,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,
+[C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C],CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,0.0,0.0,,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,IRCMYGHHKLLGHV-UHFFFAOYSA-N,33360.0,"This molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans., This molecule is a pre- and post-emergence herbicide for grasses and broad-leaved weed control in various crops.",CHEMBL2133153,,
+[C][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][O][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][=N],CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,0.0,0.0,1.0,,,0.0,,1.0,0.0,,,0.0,IXSZQYVWNJNRAL-UHFFFAOYSA-N,153974.0,This molecule is an organofluorine acaricide.,CHEMBL1881674,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],Cc1cc(Cl)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,RHPUJHQBPORFGV-UHFFFAOYSA-N,14855.0,This molecule is a dark red flakes with waxy texture. Insoluble in water.,CHEMBL194121,,
+[C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O],Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0.0,,1.0,,1.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,RHMXXJGYXNZAPX-UHFFFAOYSA-N,3220.0,"This molecule appears as orange needles or powder. (NTP, 1992)",CHEMBL289277,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=C][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1],COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMJIYCCIJYRONP-UHFFFAOYSA-N,3784.0,"This molecule is a second generation calcium channel blocker that is used to treat hypertension. This molecule is associated with a low rate of serum enzyme elevations during therapy, but has not been linked convincingly to instances of clinically apparent liver injury.",CHEMBL1648,,
+[Cl][Zn][Cl],Cl[Zn]Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JIAARYAFYJHUJI-UHFFFAOYSA-L,5727.0,"This molecule is a white crystalline solid. It is soluble in water. It is corrosive to metals and therefore irritating to the skin, eyes and mucous membranes. It is used for preserving wood, in soldering fluxes, as a catalyst in chemical metals and manufacturing, and for many other uses.",CHEMBL1200679,,
+[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S],Cc1cc(C(=O)NNCc2ccccc2)no1,0.0,0.0,,,1.0,0.0,0.0,,0.0,,0.0,0.0,XKFPYPQQHFEXRZ-UHFFFAOYSA-N,3759.0,This molecule is a monoamine oxidase inhibitor (MAO inhibitor) used in therapy of severe depression. This molecule therapy is associated with rare instances of clinically apparent acute liver injury.,CHEMBL1201168,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)COC(=O)c1ccc(N)cc1,0.0,0.0,,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,PUYOAVGNCWPANW-UHFFFAOYSA-N,,,CHEMBL1985617,,
+[O][=N+1][Branch1][C][O-1][O][C@@H1][C][O][C@@H1][C@@H1][Branch1][C][O][C][O][C@H1][Ring1][=Branch2][Ring1][=Branch1],O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YWXYYJSYQOXTPL-SLPGGIOYSA-N,27661.0,This molecule is a crystalline solid. It is very flammable and may be toxic by ingestion.,CHEMBL1311,,
+[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTPUMZTWMWIVPA-UHFFFAOYSA-O,3775.0,This molecule is a diarylmethane.,CHEMBL1201232,,
+[O][=C][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][#Branch2][Cl],O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRIZYWQGELRKNT-UHFFFAOYSA-N,6909.0,This molecule appears as a white slightly hygroscopic crystalline powder or lump solid with a mild chlorine-like odor. Said to have 85 percent available chlorine. Decomposes at 225 °C. Moderately toxic by ingestion. May irritate skin and eyes. Active ingredient in household dry bleaches. Used in swimming pools as a disinfectant.,CHEMBL1698868,,
+[N][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=C][Ring1][#C],Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0.0,0.0,0.0,,,0.0,,,0.0,0.0,1.0,1.0,KYARBIJYVGJZLB-UHFFFAOYSA-N,6868.0,This molecule is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.,CHEMBL220259,,138202.0
+[C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][=C][Ring1][O][Cl],Cc1cc(S(=O)(=O)O)c(N)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VRLPHBSFRWMMPW-UHFFFAOYSA-N,,,CHEMBL3560120,,
+[C][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O],Cc1ccc(N)c(S(=O)(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LTPSRQRIPCVMKQ-UHFFFAOYSA-N,,,CHEMBL2143677,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(C)(C)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WJQOZHYUIDYNHM-UHFFFAOYSA-N,6923.0,This molecule is an alkylbenzene.,CHEMBL108851,,63947.0
+[C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][O],Cc1ccc(C(C)(C)C)c(O)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XOUQAVYLRNOXDO-UHFFFAOYSA-N,6937.0,This molecule is a natural product found in Myristica fragrans with data available.,CHEMBL1880057,,
+[C][C][=C][C][Branch1][C][N][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][Cl],Cc1cc(N)c(S(=O)(=O)O)cc1Cl,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,VYZCFAPUHSSYCC-UHFFFAOYSA-N,,,CHEMBL3182943,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C@H1][C][C@@H1][S][C@@H1][Ring1][Ring1][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,,0.0,OBMLHUPNRURLOK-XGRAFVIBSA-N,443935.0,This molecule is an organic molecular entity.,CHEMBL2106161,,
+[C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C],Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BRZANEXCSZCZCI-UHFFFAOYSA-N,4487.0,This molecule is a ring assembly and a member of pyrazoles.,CHEMBL1413176,,
+[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,WXURHACBFYSXBI-GQKYHHCASA-N,16490.0,"This molecule is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.",CHEMBL1201392,,
+[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FEBOTPHFXYHVPL-UHFFFAOYSA-N,16363.0,This molecule is an aromatic ketone.,CHEMBL297302,,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,XTKDAFGWCDAMPY-UHFFFAOYSA-N,15443.0,"This molecule is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone.",CHEMBL340211,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LPTIRUACFKQDHZ-UHFFFAOYSA-M,,,,CCCCCCCCCCCCCCCCOS(=O)(=O)[O-],
+[C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=C][Ring1][O],CCCCOc1ccc(CC(=O)NO)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MXJWRABVEGLYDG-UHFFFAOYSA-N,2466.0,"This molecule is a hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a hydroxamic acid and an aromatic ether.",CHEMBL94394,,
+[Cl][C][/C][=C][/C][Cl],ClC/C=C/CCl,,,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,FQDIANVAWVHZIR-OWOJBTEDSA-N,642197.0,"This molecule is a colorless liquid with a distinct odor. An intermediate for hexamethylenediamine and chloroprene. (EPA, 1998)",CHEMBL468582,,180918.0
+[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,0.0,,1.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,DSKJPMWIHSOYEA-UHFFFAOYSA-N,38884.0,"This molecule is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.",CHEMBL3183902,,
+[C][C][Branch1][C][Cl][Cl],CC(Cl)Cl,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,SCYULBFZEHDVBN-UHFFFAOYSA-N,6365.0,"This molecule is a colorless, oily liquid with a sweet odor. It evaporates easily at room temperature and burns easily. It does not occur naturally in the environment.In the past, 1,1-dichloroethane was used as a surgical anesthetic, but it is no longer used this way. Today it is used primarily to make other chemicals, to dissolve substances such as paint, varnish, and finish removers, and to remove grease.",CHEMBL45079,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Clc1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFFLAFLAYFXFSW-UHFFFAOYSA-N,7239.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Denser than water and insoluble in water. Flash point 150 °F. Toxic by inhalation and ingestion. Used to make other chemicals, solvents, fumigants and insecticides and for many other uses.",CHEMBL298461,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Clc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OCJBOOLMMGQPQU-UHFFFAOYSA-N,4685.0,"This molecule appears as a white colored liquid with the odor of moth balls. Denser than water and insoluble in water. Flash point below 200 °F. Used as a moth repellent, to make other chemicals, as a fumigant, and for many other uses.",CHEMBL190982,,
+[N][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Cl],Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,1.0,0.0,1.0,1.0,1.0,1.0,0.0,1.0,1.0,,,1.0,HUWXDEQWWKGHRV-UHFFFAOYSA-N,7070.0,"This molecule is a gray-to-purple colored crystalline solid. It changes from a solid to a gas very slowly. This molecule salt is the major form in actual use. It is a stable, off-white colored crystalline solid that does not evaporate. Neither 3,3'-dichlorobenzidine nor its salt are found naturally in the environment. They are manufactured for pigments for printing inks, textiles, plastics and enamels, paint, leather, and rubber.",CHEMBL314470,,
+[Cl][C][C][Cl],ClCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WSLDOOZREJYCGB-UHFFFAOYSA-N,11.0,"This molecule is a manufactured chemical that is not found naturally in the environment. It is a clear liquid and has a pleasant smell and sweet taste. The most common use of 1,2-dichloroethane is in the production of vinyl chloride which is used to make a variety of plastic and vinyl products including polyvinyl chloride (PVC) pipes, furniture and automobile upholstery, wall coverings, housewares, and automobile parts. It is also used to as a solvent and is added to leaded gasoline to remove lead.",CHEMBL16370,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,HFZWRUODUSTPEG-UHFFFAOYSA-N,8449.0,This molecule is a colorless crystalline solid with a medicinal odor. Melting point 45 °C. Sinks in water. Strong irritant to tissues; toxic by ingestion.,CHEMBL1143,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)CCC(=O)OCCCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YUXIBTJKHLUKBD-UHFFFAOYSA-N,8830.0,This molecule is a diester and a member of dicarboxylic acids and O-substituted derivatives.,CHEMBL1788388,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)oc1ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TXCDCPKCNAJMEE-UHFFFAOYSA-N,568.0,"This molecule is a colorless white crystalline solid. (NTP, 1992)",CHEMBL277497,,
+[N][C][C][N][C][C][N][C][C][Ring1][=Branch1],NCCN1CCNCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMUDHTPIFIBORV-UHFFFAOYSA-N,8795.0,This molecule appears as a colorless liquid with a faint fishlike odor. Flash point 199 °F. Corrosive to tissue. Toxic oxides of nitrogen are produced by combustion.,CHEMBL209790,,
+[C][C][C][=Branch1][C][=O][O-1],CCC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XBDQKXXYIPTUBI-UHFFFAOYSA-M,104745.0,This molecule is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.,,CCC(=O)[O-],
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCN(CC)C(=O)c1cccc(C)c1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,MMOXZBCLCQITDF-UHFFFAOYSA-N,4284.0,"This molecule is a chemical (N,N-diethyl-meta-toluamide) used as the active ingredient in many insect repellent products. This molecule was developed by the U.S. Army in 1946 and was registered for use by the general public in 1957. It is now widely used, with approximately 30% of the U.S. population using This molecule repellents each year. This molecule products are currently available in a variety of forms: liquids, lotions, sprays, and even impregnated materials, such as wristbands. Formulations registered for direct application to human skin contain from 4% to 100% This molecule. Approximately 230 products containing This molecule are currently registered with the U.S. Environmental Protection Agency (EPA).",CHEMBL1453317,,
+[N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][S],Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0.0,0.0,,,1.0,1.0,0.0,0.0,1.0,0.0,,,DNVVZWSVACQWJE-UHFFFAOYSA-N,8609.0,This molecule is a carbonyl compound.,CHEMBL1200868,,
+[C][O][C][C][C][N],COCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FAXDZWQIWUSWJH-UHFFFAOYSA-N,,,CHEMBL3186458,,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RLLPVAHGXHCWKJ-UHFFFAOYSA-N,40326.0,"These molecules are naturally-occurring coµmpounds with insecticidal properties that are found in pyrethruµm extract froµm certain chrysantheµmuµm flowers. The pyrethrins are often used in household insecticides and products to control insects on pets or livestock. Pyrethroids are µmanufactured cheµmicals that are very siµmilar in structure to the pyrethrins, but are often µmore toxic to insects as well as to µmaµmµmals, and last longer in the environµment than the pyrethrins. More than 1,000 synthetic pyrethroids have been developed, but less than a dozen of theµm are currently used in the United States. Perµmethrin is the µmost frequently used pyrethroid in the United States.",CHEMBL1525,,
+[C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Cl][=N][Ring2][Ring1][Branch2],COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOPFESVZMSQIKC-UHFFFAOYSA-N,73282.0,"This molecule is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound.",CHEMBL1896787,,
+[C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl][C][Branch1][C][C][C],CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MWBPRDONLNQCFV-UHFFFAOYSA-N,5543.0,"This molecule appears as colorless crystals or oily amber liquid. Toxic by inhalation, ingestion or skin absorption. Used as a pesticide.",CHEMBL1884767,,
+[Br][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][Branch2],Brc1ccc(Br)c(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FWAJPSIPOULHHH-UHFFFAOYSA-N,,,CHEMBL3182885,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCN(CCCC)CCCCCCN(CCCC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UPPIBFVZIFKMFO-UHFFFAOYSA-N,,,CHEMBL1883609,,
+[C][C][Branch2][Ring1][Branch1][C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IZYUWBATGXUSIK-UHFFFAOYSA-N,,,CHEMBL1877406,,
+[C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,,,,QJRVOJKLQNSNDB-UHFFFAOYSA-N,,,CHEMBL1741127,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C],CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKGYQYOQRGPFTO-UHFFFAOYSA-N,,,CHEMBL3182959,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(C)(C)CC(C)(C)c1ccccc1O,0.0,,0.0,,1.0,1.0,,0.0,0.0,,1.0,,XSXWOBXNYNULJG-UHFFFAOYSA-N,,,CHEMBL3182290,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCCCCCCCCCCc1ccccc1O,0.0,0.0,0.0,,1.0,1.0,1.0,,,,1.0,,CYEJMVLDXAUOPN-UHFFFAOYSA-N,171144.0,This molecule is considered a marine pollutant by the US Department Of Transportation. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater.,CHEMBL3182374,,
+[C][C][C][C][C][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C],CCCCCCCC[Si](OCC)(OCC)OCC,,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,MSRJTTSHWYDFIU-UHFFFAOYSA-N,76262.0,This molecule is an organosilicon compound.,CHEMBL3185786,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][N+1][=Branch1][C][=O][O-1],CCCCC(CC)CO[N+](=O)[O-],0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NKRVGWFEFKCZAP-UHFFFAOYSA-N,,,CHEMBL401411,,
+[N][C][=Branch1][C][=S][N][C][Branch1][C][N][=S],NC(=S)NC(N)=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,JIRRNZWTWJGJCT-UHFFFAOYSA-N,2758725.0,"This molecule is a crystalline solid. Used as a plasticizer, as a rubber accelerator, and as an intermediate in manufacturing of pesticides. (EPA, 1998)",CHEMBL501562,,
+[N][#C][/N][=C][\S][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HOKKPVIRMVDYPB-UVTDQMKNSA-N,115224.0,"These molecules is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monochloropyridine. It is functionally related to a 2-chloropyridine and a cyanamide.",CHEMBL451432,,
+[C][N][C][O][C][N][Branch1][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][=N][=N][N+1][=Branch1][C][=O][O-1],CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NWWZPOKUUAIXIW-UHFFFAOYSA-N,107646.0,"This molecule is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It is functionally related to a 2-chlorothiazole.",CHEMBL3186997,,
+[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O],CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLIDBLDQVAYHNE-LXGGSRJLSA-N,5375199.0,This molecule is a member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has a role as an abscisic acid receptor agonist. It is a conjugate acid of a 2-cis-abscisate.,CHEMBL379808,,
+[C][C][=C][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring1][=Branch2],CC1=CC(=O)[N-]S(=O)(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGCFIWIQZPHFLU-UHFFFAOYSA-M,,,,CC1=CC(=O)[N-]S(=O)(=O)O1,
+[C][C][O][C][Branch1][C][C][O][C][C],CCOC(C)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DHKHKXVYLBGOIT-UHFFFAOYSA-N,7765.0,This molecule appears as a clear colorless liquid with a pleasant odor. Boiling point 103-104 °C. Flash point -5 °F. Density 0.831 g / cm3. Slightly soluble in water. Vapors heavier than air. Moderately toxic and narcotic in high concentrations.,CHEMBL1338583,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][Branch1][C][C][C],CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,XQUXKZZNEFRCAW-UHFFFAOYSA-N,47326.0,"Yellowish to brown liquid or solid, depending on purity and temperature. Used as an acaricide and insecticide.",CHEMBL522994,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][=C][Ring1][=N][Cl],COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NPOJQCVWMSKXDN-UHFFFAOYSA-N,2943.0,This molecule is a diester and a methyl ester.,CHEMBL1888079,,
+[C][C][Branch1][C][Cl][Branch1][C][Cl][C][=Branch1][C][=O][O-1],CC(Cl)(Cl)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDUPDOJHUQKPAG-UHFFFAOYSA-M,3578945.0,This molecule is a carboxylic acid and an organohalogen compound.,,CC(Cl)(Cl)C(=O)[O-],
+[C][=C][C][Branch1][C][O][C][C][C][C][C],C=CC(O)CCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VSMOENVRRABVKN-UHFFFAOYSA-N,18827.0,"This molecule is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It is a major volatile compound present in many mushrooms and fungi. It has a role as an insect attractant, a volatile oil component, a fungal metabolite and an antimicrobial agent. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of a 1-octene.",CHEMBL3183573,,
+[C][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl],C[Sn](Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFRLQYJXUZRYDN-UHFFFAOYSA-K,101940.0,"This molecule is an organotin compound. Tin is a chemical element with the symbol Sn and atomic number 50. It is a natural component of the earth's crust and is obtained chiefly from the mineral cassiterite, where it occurs as tin dioxide. (L307, L309)",,C[Sn](Cl)(Cl)Cl,
+[C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C=CCS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UIIIBRHUICCMAI-UHFFFAOYSA-M,4447605.0,"cid is 4447605,compound_name is 2-Propene-1-sulfonic acid, ion(1-),cid_paras is 4447605,Molecular_Weight is 121.14,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 120.99594019,Monoisotopic_Mass is 120.99594019,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is -1,Complexity is 125,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=CCS(=O)(=O)[O-],
+[C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCC(C)c1ccccc1O,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ROMXEVFSCNLHAB-UHFFFAOYSA-N,,,CHEMBL284438,,
+[C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCOCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RXXCIBALSKQCAE-UHFFFAOYSA-N,,,CHEMBL3187882,,
+[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,,0.0,,,0.0,,1.0,,0.0,1.0,1.0,ZXVONLUNISGICL-UHFFFAOYSA-N,10800.0,"These molecules are a class of manufactured chemicals that do not occur naturally in the environment. There are 18 different dinitrocresols. The most commercially important dinitrocresol, 4,6-dinitro-o-cresol (DNOC), is a yellow solid with no smell. It is used primarily for insect control and crop protection. It may be sold under several trade names, including Antinonnin, Detal, and Dinitrol. Use of tradenames is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services. DNOC was used in diet pills in the 1930s, but has since been banned for this use.",CHEMBL419564,,
+[O][=C][O][Pt][Branch1][=N][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Ring1][=Branch2][O][C][Ring1][=N][=O],O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,DWAFYCQODLXJNR-BNTLRKBRSA-L,11947679.0,"cid is 11947679,compound_name is [(1R,2R)-2-azanidylcyclohexyl]azanide;oxalate;platinum(4+),cid_paras is 11947679,Molecular_Weight is 395.28,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 0,Exact_Mass is 395.044501,Monoisotopic_Mass is 395.044501,Topological_Polar_Surface_Area is 82.3,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 124,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Solubility is 2.75e+01g/L",,O=C1O[Pt]2(NC3CCCCC3N2)OC1=O,
+[C][C@][C][C][C@H1][C][=Branch1][S][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,1.0,,,,1.0,1.0,,,0.0,0.0,1.0,0.0,WKRLQDKEXYKHJB-HFTRVMKXSA-N,223368.0,This molecule is a 17-oxo steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.,CHEMBL323533,,
+[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FAOZLTXFLGPHNG-KNAQIMQKSA-N,9878.0,"This molecule is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a Delta(1)-progesterone.",CHEMBL1200600,,
+[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C],CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,POPFMWWJOGLOIF-XWCQMRHXSA-N,15209.0,This molecule is a 21-hydroxy steroid.,CHEMBL1201012,,
+[C][C][C][C][C][C][C][C][C][O][C][Ring1][Branch1][=O],CCCCCCC1CCOC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBVDLVUXSDSVQF-UHFFFAOYSA-N,,,CHEMBL478639,,
+[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@H1][C@H1][Branch1][N][C][C@H1][Branch1][C][O][C@@][Ring1][#Branch1][Ring1][#Branch2][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C@H1][Ring1][P][O],C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RFDAIACWWDREDC-FRVQLJSFSA-N,10140.0,This molecule is a bile acid glycine conjugate having cholic acid as the bile acid component. It has a role as a human metabolite. It is functionally related to a cholic acid and a glycochenodeoxycholic acid. It is a conjugate acid of a glycocholate.,CHEMBL411070,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1],CCC(C)(C)C1CCC(=O)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DCSKAMGZSIRJAQ-UHFFFAOYSA-N,,,CHEMBL3182470,,
+[O][=P][Branch1][C][O-1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O],O=P([O-])(O)OP(=O)([O-])O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XPPKVPWEQAFLFU-UHFFFAOYSA-L,4995.0,This molecule is a divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a divalent inorganic anion and a diphosphate ion. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-).,,O=P([O-])(O)OP(=O)([O-])O,
+[C][=C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],C=CCCCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PIQXMYAEJSMANF-UHFFFAOYSA-N,,,CHEMBL3185404,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],Cc1ccccc1C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NWPNXBQSRGKSJB-UHFFFAOYSA-N,10721.0,"This molecule is a light blue clear liquid. (NTP, 1992), This molecule is a natural product found in Glycyrrhiza glabra and Festuca rubra with data available.",CHEMBL1361840,,
+[C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJQIMXVRFNLMTB-UHFFFAOYSA-N,8918.0,"This molecule is a colorless liquid with a pungent odor of mushrooms. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",CHEMBL2228457,,
+[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1c(N)cccc1C(F)(F)F,,,,,,,,0.0,,0.0,,,TWLDBACVSHADLI-UHFFFAOYSA-N,,,CHEMBL3186056,,
+[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],O=Cc1cc2ccccc2o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ADDZHRRCUWNSCS-UHFFFAOYSA-N,61341.0,This molecule is a member of benzofurans.,CHEMBL3189084,,406618.0
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][C],CC(=O)c1c(C)cc(C(C)(C)C)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNHLHPMTMTYLCP-UHFFFAOYSA-N,,,CHEMBL3184068,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P],CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,,,,,,,,1.0,,0.0,,,BEBFRFMLVIJOSE-UHFFFAOYSA-N,104610.0,"CID is 104610,compound_name is Ethyl 4-(5-chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)piperidine-1-carboxylate,cid_paras is 104610,Molecular_Weight is 323.77,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 323.1036691,Monoisotopic_Mass is 323.1036691,Topological_Polar_Surface_Area is 61.9,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 440.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3188658,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Ring1][#C],CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,,,,,,,,1.0,,,,,PPCPQDDCMQRJLS-UHFFFAOYSA-N,104609.0,"CID is 104609,compound_name is Ethyl 4-((2-amino-4-chlorophenyl)amino)piperidine-1-carboxylate,cid_paras is 104609,Molecular_Weight is 297.78,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 297.1244046,Monoisotopic_Mass is 297.1244046,Topological_Polar_Surface_Area is 67.6,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 322.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182812,,
+[C][C][C][S][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][Ring1][#Branch2][=C][Ring1][=C],CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,,,,,,,,0.0,,0.0,,,VXTGHWHFYNYFFV-UHFFFAOYSA-N,83969.0,"This molecule is a sulfoxide. It is functionally related to an albendazole., This molecule is a natural product found in Penicillium crustosum and Penicillium solitum with data available.",CHEMBL1665,,
+[N][#C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,,,,,,,,0.0,,0.0,,,RVGLGHVJXCETIO-UHFFFAOYSA-N,44564.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL1201266,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][S],CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,,,,,,,,0.0,,0.0,,,DVQVBLBKEXITIK-UHFFFAOYSA-N,10811.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL94087,,
+[Cl][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N],ClCCCN1CCN(c2cccc(Cl)c2)CC1,,,,,,,,1.0,,0.0,,,NDQKGEFMUGSRNS-UHFFFAOYSA-N,,,CHEMBL3301869,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],COC(=O)C=C(C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ACOBBFVLNKYODD-UHFFFAOYSA-N,70917.0,This molecule is a natural product found in Myrtus communis and Leptospermum scoparium with data available.,CHEMBL3184963,,
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][C],CC(=O)OCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXIKYCPRDXIMQM-UHFFFAOYSA-N,14489.0,This molecule is a carboxylic ester.,CHEMBL3560443,,
+[C][C][N][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCN(CC#N)c1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLAYCZJJQWGFAZ-UHFFFAOYSA-N,,,CHEMBL3183513,,
+[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1].[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2cccnc12.Oc1cccc2cccnc12,0.0,0.0,,,0.0,1.0,,1.0,0.0,1.0,,1.0,MHKFWKVLUPCEAH-UHFFFAOYSA-N,,,,Oc1cccc2cccnc12.Oc1cccc2cccnc12,
+[N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O],N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LDCYZAJDBXYCGN-VIFPVBQESA-N,439280.0,"This molecule is the L-enantiomer of 5-hydroxytryptophan. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a 5-hydroxytryptophan, a hydroxy-L-tryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 5-hydroxy-D-tryptophan. It is a tautomer of a This molecule zwitterion.",CHEMBL350221,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],CC(=O)OC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WMOVHXAZOJBABW-UHFFFAOYSA-N,10908.0,"This molecule is a colorless liquid with a mild odor. Floats on water. Produces irritating vapor. (USCG, 1999)",CHEMBL3186747,,
+[N][C][=Branch1][C][=O][N][O],NC(=O)NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VSNHCAURESNICA-UHFFFAOYSA-N,3657.0,"This molecule appears as odorless or almost odorless white to off-white crystalline solid. Tasteless. (NTP, 1992)",CHEMBL467,,
+[C][O][C][=Branch1][C][=O][O][C],COC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IEJIGPNLZYLLBP-UHFFFAOYSA-N,12021.0,"This molecule appears as a clear, colorless liquid with a pleasant odor. Denser than water and slightly soluble in water. Vapors are heavier than air. Used to make other chemicals and as a special purpose solvent.",CHEMBL3185216,,
+[C][C][C][C][C][N][C][Ring1][=Branch1],CC1CCCNC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,JEGMWWXJUXDNJN-UHFFFAOYSA-N,79081.0,"This molecule appears as a colorless liquid with a characteristic odor. Less dense than water. Contact may cause severe irritation to skin, eyes, and mucous membranes. Toxic by ingestion, inhalation and skin absorption.",CHEMBL279512,,
+[C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCc1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JRLPEMVDPFPYPJ-UHFFFAOYSA-N,12160.0,This molecule is a natural product found in Gossypium hirsutum and Carica papaya with data available.,CHEMBL195384,,
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XCMUCRMMVDSVEL-UHFFFAOYSA-N,17549.0,"This molecule is a yellow powder. (NTP, 1992)",CHEMBL8682,,1397.0
+[C][C][C][C][C][C][N+1][=Branch1][C][=O][O-1],CCCCCC[N+](=O)[O-],,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEYJIFXFOHFGCC-UHFFFAOYSA-N,12589.0,"This molecule is a clear colorless liquid. Insoluble in water. (NTP, 1992)",CHEMBL1234594,,
+[O][=N+1][Branch1][C][O-1][C][C][O],O=[N+]([O-])CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KIPMDPDAFINLIV-UHFFFAOYSA-N,12252.0,"Mobile dark brown-red liquid with a pungent odor. (NTP, 1992)",CHEMBL324774,,68471.0
+[C][N][Branch1][Ring2][C][C][Cl][C][C][Cl],CN(CCCl)CCCl,0.0,0.0,,,,0.0,,1.0,1.0,0.0,,1.0,HAWPXGHAZFHHAD-UHFFFAOYSA-N,4033.0,Mobile liquid; faint odor of herring. Used as a drug for the treatment of cancer. Formerly used as a gas warfare agent.,CHEMBL427,,
+[C][=C][Branch1][C][Cl][Cl],C=C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGXVIGDEPROXKC-UHFFFAOYSA-N,6366.0,"This molecule is an industrial chemical that is not found naturally in the environment. It is a colorless liquid with a mild, sweet smell. It is also called vinylidene chloride. This molecule is used to make certain plastics, such as flexible films like food wrap, and in packaging materials. It is also used to make flame retardant coatings for fiber and carpet backings, and in piping, coating for steel pipes, and in adhesive applications.",CHEMBL156455,,
+[N][=C][Branch1][C][N][S][=Branch1][C][=O][O],N=C(N)S(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FYOWZTWVYZOZSI-UHFFFAOYSA-N,61274.0,"This molecule appears as a white or light-yellow odorless crystalline powder. Mp:126 °C. Soluble in water (27 g / L at room temperature). Decomposes exothermically at temperatures above 126 °C with the emission of noxious gases (sulfur oxides, ammonia, carbon monoxide, nitrogen oxides and hydrogen sulfide) and carbon dioxide. Extended exposure to temperatures above 50 °C and moisture may cause visible decomposition. Irritating to skin and mucous membranes. Corrosive to eye tissue. Used in leather processing, the paper industry, photographic industry, and in textile processing as a bleaching agent.",,N=C(N)S(=O)O,
+[O][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],O=C(O)c1nc(Cl)ccc1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HUBANNPOLNYSAD-UHFFFAOYSA-N,15553.0,"This molecule is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has a role as a herbicide. It is a member of pyridines and an organochlorine pesticide. It is functionally related to a picolinic acid.",CHEMBL1650605,,
+[C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1],Cc1ccc(N)nc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMBSSVKZOPZBKW-UHFFFAOYSA-N,15348.0,"CID is 15348,compound_name is 2-Amino-5-methylpyridine,cid_paras is 15348,Molecular_Weight is 108.14,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 108.068748264,Monoisotopic_Mass is 108.068748264,Topological_Polar_Surface_Area is 38.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 72.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL61990,,31429.0
+[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][S][C],Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NCSVCMFDHINRJE-UHFFFAOYSA-N,,,CHEMBL3188142,,
+[C][=C][O][C][Branch1][C][C][=O],C=COC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XTXRWKRVRITETP-UHFFFAOYSA-N,7904.0,"This molecule is an industrial chemical that is produced in large amounts in the United States. It is a clear, colorless liquid with a sweet, fruity smell. It is very flammable and may be ignited by heat, sparks, or flames. This molecule is used to make other industrial chemicals. These chemicals are used mainly to make glues for the packaging and building industries. They are also used to make paints, textiles, and paper. This molecule is also used as a coating in plastic films for food packaging and as a modifier of food starch.",CHEMBL1470323,,
+[C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],C=Cc1cccc(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZHGRUMIRATHIU-UHFFFAOYSA-N,,,CHEMBL1381662,,256364.0
+[C][=C][C][C][C][=C][C][C][Ring1][=Branch1],C=CC1CC=CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BBDKZWKEPDTENS-UHFFFAOYSA-N,7499.0,This molecule is a cyclic olefin.,CHEMBL1330194,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],COP(=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVLBCYQITXONBZ-UHFFFAOYSA-N,10541.0,This molecule appears as a pale straw colored liquid. Inhalation may irritate respiratory tract. Vapor or liquid may irritate skin or eyes. Ingestion may irritate the mucous membranes of the gastrointestinal tract.,CHEMBL1236486,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMYHGDXADUDKCQ-UHFFFAOYSA-N,86356.0,This molecule is a member of quinazolines. It has a role as an acaricide and a mitochondrial NADH:ubiquinone reductase inhibitor.,CHEMBL243282,,
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][Cl],O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,PWPJGUXAGUPAHP-UHFFFAOYSA-N,71777.0,"This molecule is a benzoylurea insecticide, a dichlorobenzene, a N-acylurea, an aromatic ether and an organofluorine compound.",CHEMBL1364906,,
+[O][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XAIPTRIXGHTTNT-UHFFFAOYSA-N,47445.0,"This molecule is a benzoylurea insecticide, a member of monochlorobenzenes, an organofluorine compound and an aromatic ether.",CHEMBL1394379,,259509.0
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch2],O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,BOFQWVMAQOTZIW-UHFFFAOYSA-N,214348.0,"This molecule is an oral iron chelating agent used to treat chronic iron overload. This molecule has been linked to a low rate of transient serum aminotransferase elevations during therapy and to rare instances of clinically apparent liver injury, which can be severe and even fatal.",CHEMBL550348,,
+[C][O][C@@][C][C][C@@][Branch2][Ring1][Ring2][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring2][Ring1][Ring2][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#C][O][Ring1][N],CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,0.0,0.0,0.0,,,0.0,,,0.0,1.0,,,RMRJXGBAOAMLHD-CTAPUXPBSA-N,,,CHEMBL511142,,168229.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][=C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][C][C][C@][Ring1][#C][Ring1][N][Ring1][#Branch1],COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]314,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HKOIXWVRNLGFOR-KOFBORESSA-N,9925873.0,This molecule is a morphinane-like compound that is the N-demethylated derivative of codeine. It is functionally related to a codeine.,CHEMBL1908321,,
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],Cc1ccc(C)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GWHJZXXIDMPWGX-UHFFFAOYSA-N,7247.0,"This molecule appears as a liquid. Flash point near 130 °F. Less dense than water and insoluble in water. Vapors irritate eyes, throat, and nose. Used in dyes and pharmaceuticals., This molecule is a trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has a role as a neurotoxin., This molecule is a natural product found in Carica papaya, Camellia sinensis, and Artemisia herba-alba with data available., This molecule is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.",CHEMBL1797280,,
+[C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C],CCC(C)(O)CCC=C(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JRTBBCBDKSRRCY-UHFFFAOYSA-N,86749.0,This molecule is a natural product found in Croton sarcopetalus with data available.,CHEMBL3183324,,
+[O][=P][Branch1][C][O][Branch1][C][O][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GHJWNRRCRIGGIO-UHFFFAOYSA-N,214356.0,"This molecule is a member of triazoles, a triazole antifungal drug and a conazole antifungal drug. It has a role as a prodrug. It is functionally related to a fluconazole.",CHEMBL1908301,,
+[C][C@H1][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C].[C][C@H1][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C],C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PUXKBXXXLXYXFN-QLFFVUHMSA-N,,,,CC1C2Cc3ccc(O)cc3C1(C)CCN2C.CC1C2Cc3ccc(O)cc3C1(C)CCN2C,
+[C][C@@H1][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C],C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,0.0,0.0,0.0,0.0,,0.0,,,0.0,,0.0,0.0,YGSVZRIZCHZUHB-VCTAVGKDSA-N,,,CHEMBL3303805,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OC(C)(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FLUWAIIVLCVEKF-UHFFFAOYSA-N,9024.0,This molecule is an alkylbenzene.,CHEMBL3561182,,
+[C][C][=Branch1][C][=O][N][C][C][O],CC(=O)NCCO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PVCJKHHOXFKFRP-UHFFFAOYSA-N,8880.0,"This molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.",CHEMBL3188272,,
+[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][N][C],CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FOGXJPFPZOHSQS-AYVLZSQQSA-N,636398.0,This molecule is a corticosteroid hormone and a butyrate ester.,CHEMBL1200953,,
+[C][C][N][C][=N][C][Branch1][O][N][C][Branch1][C][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=C],CCNc1nc(NC(C)C(C)C)nc(SC)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,IKYICRRUVNIHPP-UHFFFAOYSA-N,31573.0,"This molecule is a member of 1,3,5-triazines.",CHEMBL3185273,,
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,XKJMBINCVNINCA-UHFFFAOYSA-N,9502.0,This molecule appears as colorless crystals. Non corrosive. Used as an herbicide.,CHEMBL448213,,
+[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C][C],CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,KZBSIGKPGIZQJQ-UHFFFAOYSA-N,,,CHEMBL3561119,,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][N][C][C][O][C][=C][C][Branch1][Branch2][N][C][C][N][C][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C],O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0.0,,,,0.0,,0.0,,1.0,,0.0,1.0,KKZJGLLVHKMTCM-UHFFFAOYSA-N,4212.0,"This molecule is an antineoplastic antibiotic that is used in the treatment of acute leukemia, lymphoma, and prostate and breast cancer, but also for late stage, severe multiple sclerosis. This molecule therapy is often accompanied by mild to moderate elevations in serum aminotransferase levels, but in typical doses it rarely causes clinically apparent, acute liver injury.",CHEMBL58,,
+[C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][C][N][Ring1][Branch1],COc1nc(C)nc(Cl)c1NC1=NCCN1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPNJAUFVNXKLIM-UHFFFAOYSA-N,4810.0,This molecule is an organohalogen compound and a member of pyrimidines.,CHEMBL19236,,
+[C][C][O][C][=Branch1][C][=O][N-1][C][=C][N+1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O],CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLFWDASMENKTKL-UHFFFAOYSA-N,5353788.0,This molecule is a member of morpholines.,CHEMBL1329455,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,HRRBJVNMSRJFHQ-UHFFFAOYSA-N,4418.0,This molecule is a member of piperazines.,CHEMBL142635,,
+[C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N],CC12CC3CC(C)(C1)CC(N)(C3)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BUGYDGFZZOZRHP-UHFFFAOYSA-N,4054.0,This molecule is an oral N-methyl-D-aspartate glutamate receptor antagonist used in the therapy of Alzheimer disease and dementia. This molecule is associated with a minimal rate of serum enzyme elevations during therapy and has only rarely been implicated as a cause of clinically apparent acute liver injury.,CHEMBL807,,
+[C][N][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCCC(Oc1ccccc1OC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITJNARMNRKSWTA-UHFFFAOYSA-N,4500.0,This molecule is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.,CHEMBL295467,,
+[C][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,0.0,HCZKYJDFEPMADG-TXEJJXNPSA-N,71398.0,"This molecule is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.",CHEMBL313972,,
+[C][C][=N][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][N][=O][C][Branch1][C][N][=N][Ring1][P],Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VFEDRRNHLBGPNN-UHFFFAOYSA-N,39214.0,"These molecules is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+).",CHEMBL136737,,
+[C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C],Cc1c(N)c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RLFWWDJHLFCNIJ-UHFFFAOYSA-N,2151.0,"This molecule is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It is functionally related to an antipyrine.",CHEMBL1165011,,223529.0
+[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][O],O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,,,,,,,,0.0,,0.0,,,JYTUSYBCFIZPBE-AMTLMPIISA-N,7314.0,This molecule is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It is functionally related to a lactose. It is a conjugate acid of a lactobionate.,CHEMBL3039602,,
+[C][N][C][C][C][N][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][S][Ring1][Branch1],CN1CCCN=C1/C=C/c1cccs1,,,,,,,,1.0,,0.0,,,YSAUAVHXTIETRK-AATRIKPKSA-N,708857.0,This molecule is a nonabsorbed anthelmintic agent with activity against intestinal nematodes such as pinworms and roundworms. This molecule therapy has not been reported to cause serum aminotransferase elevations or clinically apparent liver injury.,CHEMBL1626223,,
+[C][N][Branch1][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ICKFFNBDFNZJSX-UHFFFAOYSA-N,25295.0,This molecule is an aminopyridine.,CHEMBL1194287,,
+[C][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RYZCWZZJFAKYHX-LLVKDONJSA-N,198707.0,"This molecule is a 2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one in which the methyl group at position 2 adopts R-configuration. It is a muscle relaxant and induces ferroptosis in cancer cells. It has a role as a muscle relaxant, a ferroptosis inducer, an antineoplastic agent, a voltage-gated sodium channel blocker and a calcium channel blocker. It is a conjugate base of a lanperisone(1+).",CHEMBL1951050,,
+[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O],Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FELGMEQIXOGIFQ-UHFFFAOYSA-N,4595.0,This molecule is a member of carbazoles.,CHEMBL46,,
+[C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O],CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DVEQCIBLXRSYPH-UHFFFAOYSA-N,2461.0,This molecule is a member of barbiturates.,CHEMBL2106136,,
+[O][=C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=N],O=C1CC[C@H](C(=O)N2CCCCC2)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOWRRBABHQUJMX-MRVPVSSYSA-N,198695.0,This molecule is an amino acid amide.,CHEMBL2106179,,
+[C][=C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C],C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,1.0,1.0,,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,VWAUPFMBXBWEQY-ANULTFPQSA-N,10041070.0,This molecule is a steroidal progestin that is widely used in veterinary medicine to suppress estrus in animals.,CHEMBL1315492,,
+[C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],C=CCc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QIRNGVVZBINFMX-UHFFFAOYSA-N,15624.0,This molecule is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.,CHEMBL1229950,,
+[N][#C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],N#Cc1cc(Br)c(O)c(Br)c1,1.0,,1.0,0.0,,0.0,,,,0.0,,1.0,UPMXNNIRAGDFEH-UHFFFAOYSA-N,15531.0,This molecule is a colorless solid. Melting point 382-384 °F (194-195 °C). Sublimes at 275 °F (135 °C) under pressure of 0.15 mmHg. Used as a herbicide.,CHEMBL453905,,
+[N][#C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2],N#Cc1cc(I)c(O)c(I)c1,0.0,,0.0,1.0,,,,,,0.0,,1.0,NRXQIUSYPAHGNM-UHFFFAOYSA-N,15530.0,"This molecule is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.",CHEMBL509523,,
+[O][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],Oc1ccc(/N=N/c2ccccc2)cc1,0.0,0.0,1.0,,1.0,1.0,,1.0,1.0,0.0,1.0,,BEYOBVMPDRKTNR-BUHFOSPRSA-N,15529.0,This molecule is a member of azobenzenes.,CHEMBL79759,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C],C=C(C)C(=O)OCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GMSCBRSQMRDRCD-UHFFFAOYSA-N,,,CHEMBL1903701,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCCCCCCCCCCCCCCC(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XUGNVMKQXJXZCD-UHFFFAOYSA-N,8907.0,This molecule is a fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It is functionally related to a hexadecanoic acid.,CHEMBL139055,,
+[N][C][C][C][C][C][C][N][C][C][C][C][C][C][N],NCCCCCCNCCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MRNZSTMRDWRNNR-UHFFFAOYSA-N,8924.0,This molecule appears as a colorless crystalline or flaked solid. Corrosive. Irritating to skin and eyes. May be toxic by ingestion. Used to make plastics.,CHEMBL318516,,
+[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#C][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2],COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0.0,,,,1.0,,,1.0,0.0,0.0,0.0,1.0,RTGDFNSFWBGLEC-SYZQJQIISA-N,5281078.0,"This molecule is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It is functionally related to a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.",CHEMBL1456,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2],CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VWPOSFSPZNDTMJ-UCWKZMIHSA-N,39147.0,"This molecule is a nonselective beta-adrenergic receptor blocker that is widely used for the therapy of hypertension, angina pectoris and vascular headaches. This molecule has yet to be convincingly associated with clinically apparent liver injury.",CHEMBL521606,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,173868.0
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][Ring1][=N],Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,NETZHAKZCGBWSS-CEDHKZHLSA-N,5311304.0,This molecule is an organic heteropentacyclic compound. It has a role as a mu-opioid receptor antagonist and an opioid analgesic. It derives from a hydride of a morphinan.,CHEMBL895,,
+[C][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N],C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WJBLNOPPDWQMCH-MBPVOVBZSA-N,5284594.0,This molecule is an opiate receptor antagonist which is used to treat acute opioid overdose and to help in the management of alcohol dependence and addictive behaviors. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL982,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C=C(C)C(=O)OCCOc1ccccc1,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CEXQWAAGPPNOQF-UHFFFAOYSA-N,,,CHEMBL3185186,,
+[C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S],C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UZHSEJADLWPNLE-GRGSLBFTSA-N,5284596.0,"This molecule is an opiate antagonist which is used intravenously in emergency situations to reverse the respiratory depression caused by overdoses of heroin, morphine or other opioids. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL80,,
+[C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O],CC(CC(C)C)=NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZKALVNREMFLWAN-UHFFFAOYSA-N,7756.0,"CID is 7756,compound_name is 4-Methyl-2-pentanone oxime,cid_paras is 7756,Molecular_Weight is 115.17,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 115.099714038,Monoisotopic_Mass is 115.099714038,Topological_Polar_Surface_Area is 32.6,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 86.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3185255,,
+[C][O][C][=C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][=C][Ring1][O],COc1ccc(COC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HFNGYHHRRMSKEU-UHFFFAOYSA-N,7695.0,This molecule is a natural product found in Spathiphyllum cannifolium with data available.,CHEMBL3184606,,
+[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2],CC(C)(O)C(=O)c1ccc(OCCO)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJKGAPPUXSSCFI-UHFFFAOYSA-N,86266.0,This molecule is an aromatic ketone.,CHEMBL3188617,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][#N],C=CC(=O)OCCC#N,0.0,0.0,0.0,,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,AEPWOCLBLLCOGZ-UHFFFAOYSA-N,,,CHEMBL3184893,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][Ring2][Ring1][C],O=C1CCCCCCCCCCCC(=O)OCCO1,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XRHCAGNSDHCHFJ-UHFFFAOYSA-N,61014.0,This molecule is a macrolide.,CHEMBL2059298,,
+[O][C][C][N][C][C][N][C][C][Ring1][=Branch1],OCCN1CCNCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,WFCSWCVEJLETKA-UHFFFAOYSA-N,,,CHEMBL3183736,,
+[C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(O)CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YXVSKJDFNJFXAJ-UHFFFAOYSA-N,,,CHEMBL3182328,,
+[C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCc1ccc(N)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGIQUQKNJJTLSZ-UHFFFAOYSA-N,,,CHEMBL3181902,,
+[C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCCCc1ccc(O)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,,0.0,IGFHQQFPSIBGKE-UHFFFAOYSA-N,1752.0,This molecule is a member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has a role as an environmental contaminant.,CHEMBL153062,,91429.0
+[C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXBDWLFCJWSEKW-UHFFFAOYSA-N,7681.0,"This molecule appears as a colorless to light yellow liquid with an aromatic odor. Slightly less dense than water and slightly soluble in water. Corrosive to skin, eyes and mucous membranes. Slightly toxic by ingestion, skin absorption and inhalation. Used in the manufacture of adhesives and other chemicals.",CHEMBL45591,,
+[C][O][Si][Branch2][Ring1][Ring1][C][C][C][N][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][Branch1][Ring1][O][C][O][C],CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZZGHGKTHXIOMN-UHFFFAOYSA-N,,,CHEMBL1392440,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,0.0,,1.0,1.0,1.0,0.0,0.0,1.0,0.0,,,0.0,YSMRWXYRXBRSND-UHFFFAOYSA-N,,,CHEMBL3181798,,
+[C][=C][O][C][Branch1][S][C][N][C][NH1][C][=N][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1][=C][Ring1][S],c1coc(CNc2[nH]cnc3ncnc2-3)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,QANMHLXAZMSUEX-UHFFFAOYSA-N,3830.0,This molecule is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It has a role as a geroprotector and a cytokinin. It is a member of furans and a member of 6-aminopurines.,CHEMBL228792,,
+[C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring2][C],Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,IELOKBJPULMYRW-NJQVLOCASA-N,20353.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL81421,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,0.0,,1.0,,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,FHESUNXRPBHDQM-UHFFFAOYSA-N,,,CHEMBL1879622,,
+[C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][C][=C][Ring1][=Branch2][N][=C][=O],Cc1c(N=C=O)cccc1N=C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUELTTOHQODFPA-UHFFFAOYSA-N,7040.0,"This molecule is a liquid. Used in the manufacture of polyurethane foams, elastomers, and coatings; crosslinking agent for nylon 6. (EPA, 1998)",CHEMBL1443390,,
+[O][=C][C][C][C][C][C][Ring1][=Branch1],O=C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JHIVVAPYMSGYDF-UHFFFAOYSA-N,7967.0,"This molecule appears as a colorless to pale yellow liquid with a pleasant odor. Less dense than water. Flash point 111 °F. Vapors heavier than air. Used to make nylon, as a chemical reaction medium, and as a solvent., This molecule is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite., This molecule is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell., This molecule is a natural product found in Ilex chinensis, Cichorium endivia, and other organisms with data available.",CHEMBL18850,,
+[O][C][C@H1][O][C@@H1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch2][=Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][#Branch1][P][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch1][N][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Branch1][#Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][#C][O][C@H1][Ring2][Ring2][#C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch1][O],OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WHGYBXFWUBPSRW-FOUAGVGXSA-N,444041.0,This molecule is a cyclodextrin composed of seven alpha-(1->4) linked D-glucopyranose units.,CHEMBL415690,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][P],O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,GUEIZVNYDFNHJU-UHFFFAOYSA-N,6688.0,This molecule is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.,CHEMBL17594,,6375.0
+[C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JDRSMPFHFNXQRB-IBEHDNSVSA-N,,,CHEMBL1213555,,
+[C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][Branch2],C=C(C)C1CCC(C)(O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUJPNZNXGCHGID-UHFFFAOYSA-N,8748.0,"This molecule is a member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a terpineol and a tertiary alcohol.",CHEMBL3184678,,
+[C][=C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C],C=C[Si](OCC)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FWDBOZPQNFPOLF-UHFFFAOYSA-N,,,CHEMBL3188350,,
+[C][=C][S][C][Branch1][P][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][=C][Ring1][#C],c1csc(-c2ccc(-c3cccs3)s2)c1,1.0,1.0,1.0,,1.0,,1.0,1.0,1.0,1.0,,1.0,KXSFECAJUBPPFE-UHFFFAOYSA-N,65067.0,This molecule is a terthiophene.,CHEMBL90017,,
+[O][=N][N][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=NN([O-])c1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,DTPFDWCBDYPUHO-UHFFFAOYSA-N,,,,O=NN([O-])c1ccccc1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][N][C][C][C][C][C][C][Ring1][=Branch1],O=S(=O)([O-])NC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HCAJEUSONLESMK-UHFFFAOYSA-M,3372845.0,This molecule is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid.,,O=S(=O)([O-])NC1CCCCC1,
+[N][#C][N][C][=Branch1][C][=N][N],N#CNC(=N)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGBSISYHAICWAH-UHFFFAOYSA-N,10005.0,"This molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has a role as a curing agent, a flame retardant, a fertilizer, an explosive and a nitrification inhibitor. It is a member of guanidines and a nitrile.",CHEMBL3183942,,
+[N][=C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][Ring1][N],N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,BBDAGFIXKZCXAH-CCXZUQQUSA-N,25051.0,"This molecule is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+).",CHEMBL1412614,,
+[C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(CO)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RNDNSYIPLPAXAZ-UHFFFAOYSA-N,14295.0,This molecule is a member of benzenes.,CHEMBL2323841,,
+[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],Nc1ccc2c(c1)Cc1ccccc1-2,1.0,,1.0,,1.0,,0.0,,1.0,0.0,,0.0,CFRFHWQYWJMEJN-UHFFFAOYSA-N,1539.0,"This molecule is a brown crystal powder. (NTP, 1992)",CHEMBL84472,,46369.0
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IZWSFJTYBVKZNK-UHFFFAOYSA-N,84703.0,"This molecule is an ammonium betaine in which the ammonium nitrogen is substituted by dodecyl, 3-sulfatopropyl and two methyl groups. It has a role as a detergent. It is a conjugate base of a N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonic acid.",CHEMBL1235854,,
+[O][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],OCc1c2ccccc2cc2ccccc12,0.0,0.0,,,1.0,0.0,,,0.0,0.0,1.0,0.0,JCJNNHDZTLRSGN-UHFFFAOYSA-N,,,CHEMBL3188668,,
+[S][=C][N][=C][C][=C][NH1][Ring1][=Branch1],S=c1nccc[nH]1,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,0.0,0.0,HBCQSNAFLVXVAY-UHFFFAOYSA-N,1550489.0,This molecule is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol.,CHEMBL1688952,,
+[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CUNYTRQQXKCRTJ-UHFFFAOYSA-N,,,CHEMBL3187488,,
+[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CC(=O)C(=O)CC(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PQCLJXVUAWLNSV-UHFFFAOYSA-N,26204.0,This molecule is an alpha-diketone.,CHEMBL3186524,,
+[C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C],CCCC[n+]1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,BHIGPVGNEXDQBL-UHFFFAOYSA-N,,,CHEMBL3305883,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][O][Ring1][Branch1],CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,,,,,,,,0.0,,0.0,,,AKLNLVOZXMQGSI-UHFFFAOYSA-N,2465.0,This molecule is an aromatic ether.,CHEMBL347830,,
+[C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C],CCCCN(CC)C(=O)SCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SGEJQUSYQTVSIU-UHFFFAOYSA-N,14215.0,This molecule is a colorless to yellow liquid with aromatic odor. Non corrosive. Used as an herbicide.,CHEMBL2251585,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(C)NCC(O)COc1cccc2ccccc12,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,AQHHHDLHHXJYJD-UHFFFAOYSA-N,4946.0,"This molecule is a nonselective beta-adrenergic receptor blocker (beta-blocker) that is widely used for the therapy of hypertension, cardiac arrhythmias, angina pectoris and hyperthyroidism. This molecule has yet to be convincingly associated with clinically apparent liver injury and is often used in patients with liver disease and cirrhosis.",CHEMBL27,,
+[C][C][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,BMKDZUISNHGIBY-UHFFFAOYSA-N,30623.0,This molecule is a N-alkylpiperazine.,CHEMBL444186,,
+[C][C][=N][C][=C][Branch2][Ring1][P][C@@H1][Branch2][Ring1][#Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][O],Cc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NJDBZBVQIMZWPP-SFHVURJKSA-N,,,CHEMBL187289,,112298.0
+[C][C][Branch1][C][C][Branch1][C][O][C][C][=N][N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][#N][=C][Ring1][S][=C][N][=C][Ring2][Ring1][Branch1][N][=Ring2][Ring1][=Branch2],CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,0.0,,,1.0,0.0,0.0,,,0.0,0.0,1.0,0.0,PCZLQMGFNUNVOM-UHFFFAOYSA-N,,,CHEMBL204696,,123971.0
+[C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUHMIOAKWHUFKU-YINIXLNUSA-L,,,,CCCCc1ccc2c(n1)C(c1ccc(OC)cc1CC(C)C(=O)[O-])C(C(=O)[O-])C2c1ccc2c(c1)OCO2,
+[C][C][O][C][=C][C][=C][C][Branch2][Branch1][N][N][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring2][#Branch1],CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,0.0,0.0,0.0,0.0,0.0,,,1.0,,0.0,1.0,,HMGSYODAZJHCRL-UHFFFAOYSA-M,,,,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][F][C][O][C@H1][C][C][C@H1][Branch1][#C][N][C][NH1][C][=N][C][=N][N][=C][C][=Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][S],Fc1ccccc1[C@@H](F)CO[C@H]1CC[C@H](Nc2[nH]cnc3nncc2-3)CC1,0.0,,,,,0.0,,,,0.0,1.0,0.0,GHKNHBRWJYMSHK-DCGLDWPTSA-N,,,CHEMBL3186491,,
+[C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][NH2+1][C@@H1][C][C][C@@][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2].[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O],CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C([O-])CCC(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WPPJJJUIDYHHSM-PXUYIWLPSA-N,,,CHEMBL3188657,,
+[O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,RUBKYBIDEVUTQU-UHFFFAOYSA-N,,,CHEMBL3183598,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring2][#Branch2][C][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][Ring2],CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,QNLIUVLFRVYNCV-XIFFEERXSA-N,,,CHEMBL354422,,99034.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][C][C][S][Ring1][=Branch1],Cc1cccc(C)c1NC1=NCCCS1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPICBUSOMSTKRF-UHFFFAOYSA-N,5707.0,"This molecule is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).",CHEMBL297362,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RKUNBYITZUJHSG-SPUOUPEWSA-N,,,CHEMBL517712,,
+[Cl][Ni][Cl],Cl[Ni]Cl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,QMMRZOWCJAIUJA-UHFFFAOYSA-L,24385.0,"This molecule appears as a brown or green colored solid. Denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",,Cl[Ni]Cl,
+[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,,,,,,,,0.0,,0.0,,,BMKDZUISNHGIBY-ZETCQYMHSA-N,71384.0,"This molecule is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.",CHEMBL1738,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],CCNc1nc(Cl)nc(NC(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MXWJVTOOROXGIU-UHFFFAOYSA-N,2256.0,"This molecule is an herbicide that does not occur naturally. Pure atrazine is an odorless, white powder that is not very volatile, reactive, or flammable and that will dissolve in water. This molecule is used to kill weeds, primarily on farms, but has also been used on highway and railroad rights-of-way. The EPA now restricts how atrazine can be used and applied; only trained people are allowed to spray it.",CHEMBL15063,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=S(=O)(O)c1ccc(O)cc1,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,FEPBITJSIHRMRT-UHFFFAOYSA-N,4765.0,This molecule is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It is functionally related to a phenol.,CHEMBL1398657,,
+[C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N],CCCCNC(=N)NC(=N)N,,,,,,,,1.0,,0.0,,,XSEUMFJMFFMCIU-UHFFFAOYSA-N,2468.0,"This molecule is a member of the class of biguanides that is biguanide substituted by a butyl group at position 1. It is an antidiabetic drug with potential antitumor effect. It has a role as a hypoglycemic agent, a geroprotector, a radiosensitizing agent, an antineoplastic agent and an antiviral agent. It is functionally related to a biguanide.",CHEMBL39736,,
+[O][=C][Branch1][S][C][C][N][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,ZQTOZLYOIRKCPL-UHFFFAOYSA-N,,,CHEMBL1615867,,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S],COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0.0,0.0,,,,0.0,,,,0.0,,,GXDALQBWZGODGZ-UHFFFAOYSA-N,2247.0,"This molecule is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.",CHEMBL296419,,
+[N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.0,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,WVAKABMNNSMCDK-UHFFFAOYSA-N,11033.0,This molecule is a sulfonamide and a member of benzenes.,CHEMBL139877,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UORGKWWJEQDTGX-UHFFFAOYSA-N,,,CHEMBL2106515,,
+[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,,JQSAYKKFZOSZGJ-UHFFFAOYSA-N,3949.0,This molecule is a diarylmethane.,CHEMBL29188,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,MXFWWQICDIZSOA-UHFFFAOYSA-N,68770.0,This molecule is a member of ureas.,CHEMBL152067,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,0.0,,1.0,1.0,,1.0,1.0,1.0,,1.0,,1.0,GKQPCPXONLDCMU-CCEZHUSRSA-N,5311217.0,This molecule is a cinnamate ester and a tert-butyl ester.,CHEMBL460291,,
+[N][#C][/C][=Branch2][Ring1][Ring1][=C][\S][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N][N][C][=C][N][=C][Ring1][Branch1],N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZRTQSJFIDWNVJW-OWBHPGMISA-N,3002820.0,This molecule is a conazole antifungal drug and an imidazole antifungal drug.,CHEMBL2357744,,
+[N][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S],Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,NMUSYJAQQFHJEW-KVTDHHQDSA-N,9444.0,"This molecule is a white crystalline powder. (NTP, 1992)",CHEMBL1489,,
+[C][C][P][Branch1][Ring1][C][C][Branch1][Ring1][C][C][=Au][S][C@H1][O][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O],CCP(CC)(CC)=[Au]S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0.0,,,,,1.0,,,1.0,,,,AUJRCFUBUPVWSZ-PTNXSCMHSA-M,,,,CCP(CC)(CC)=[Au]SC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][P],CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,1.0,1.0,JPIYZTWMUGTEHX-UHFFFAOYSA-N,10298.0,This molecule appears as yellow crystalline powder or yellow needles.,CHEMBL1626329,,
+[C][C][O][P][=Branch1][C][=S][Branch1][C][Cl][O][C][C],CCOP(=S)(Cl)OCC,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,KMJJJTCKNZYTEY-UHFFFAOYSA-N,,,CHEMBL3184078,,
+[C][O][P][=Branch1][C][=S][Branch1][C][Cl][O][C],COP(=S)(Cl)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFBJRFNXPUCPKU-UHFFFAOYSA-N,17304.0,"This molecule is a colorless to light amber liquid. Used as a chemical intermediate for insecticides, pesticides, and fungicides; oil and gasoline additives; plasticizers; corrosion inhibitors; flame retardants; and flotation agents. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL1870942,,
+[C][O][Si][Branch1][O][C][C][C][O][C][C][C][O][Ring1][Ring1][Branch1][Ring1][O][C][O][C],CO[Si](CCCOCC1CO1)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPSIOYPQMFLKFR-UHFFFAOYSA-N,,,CHEMBL2140162,,
+[C][=C][C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][C][C][=C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][O],C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,0.0,,1.0,1.0,,0.0,,,0.0,0.0,1.0,0.0,MTMKZABGIQJAEX-UHFFFAOYSA-N,833466.0,This molecule is a sulfonic acid derivative.,CHEMBL1322154,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C],CCCCCCOC(=O)C(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YUECNVSODFDKOQ-UHFFFAOYSA-N,24838.0,This molecule is a butyrate ester. It is functionally related to a hexan-1-ol.,CHEMBL3561573,,
+[C][C][=C][C][=C][Branch2][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][=Branch1][#Branch1][N][=N][C][=C][C][=C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][=Branch2][N][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring2][C][C][C][=C][Ring2][Ring2][O][C][=C][Ring2][Branch1][Branch1],Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,,0.0,SIGHAVOYMKYMPO-UHFFFAOYSA-L,,,,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1,
+[Cr+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1],[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TYYBBNOTQFVVKN-UHFFFAOYSA-N,79154.0,"This molecule appears as red needles or reddish-purple solid. (NTP, 1992)",,[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JSDRRTOADPPCHY-HSQYWUDLSA-N,54892.0,"This molecule is an angiotensin-converting enzyme (ACE) inhibitor used in the therapy of hypertension and congestive heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL1592,,
+[C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC1=CCC(C(C)C)C=C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,OGLDWXZKYODSOB-UHFFFAOYSA-N,7460.0,"These molecules is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene.",CHEMBL3188459,,
+[C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,NTHPAPBPFQJABD-LLVKDONJSA-N,108000.0,This molecule is a member of indoles.,CHEMBL1643895,,
+[O][N][=C][C][=C][C][=Branch1][Ring1][=N][O][C][=C][Ring1][Branch2],ON=C1C=CC(=NO)C=C1,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,LNHURPJLTHSVMU-UHFFFAOYSA-N,,,CHEMBL1585396,ON=C1C=CC(=NO)C=C1,
+[C][C@@H1][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1,0.0,0.0,1.0,0.0,,0.0,,,0.0,,0.0,0.0,ZQHYKVKNPWDQSL-XGRCMKMKSA-N,,,CHEMBL94350,,55249.0
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)CCCCCCc1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,,1.0,,JSFITYFUKSFPBZ-UHFFFAOYSA-N,,,CHEMBL503990,,
+[C][=C][O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][=C],c1coc(-c2nc3ccccc3[nH]2)c1,0.0,0.0,1.0,,1.0,,0.0,0.0,1.0,0.0,,0.0,UYJUZNLFJAWNEZ-UHFFFAOYSA-N,19756.0,"This molecule is a crystalline powder. Used in cereal seed dressing and fungicidal non-mercurial seed dressing with special action against fusarium. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL201094,,
+[O][=C][O][C][C][N][Ring1][Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0.0,,,,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,PLHJDBGFXBMTGZ-WEVVVXLNSA-N,5323714.0,"This molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antitrichomonal drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines and a nitrofuran antibiotic.",CHEMBL1103,,
+[Cl][Sb][Branch1][C][Cl][Cl],Cl[Sb](Cl)Cl,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,1.0,1.0,1.0,FAPDDOBMIUGHIN-UHFFFAOYSA-K,24814.0,This molecule is a colorless crystalline solid. It is shipped as a solid or liquid solution. It is decomposed slowly by water to hydrochloric acid and antimony oxychloride. Antimony oxychloride is soluble in hydrochloric acid but insoluble in water. It is corrosive to metals and tissue.,,Cl[Sb](Cl)Cl,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][#Branch1],CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KYGZCKSPAKDVKC-UHFFFAOYSA-N,4628.0,"This molecule is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate.",CHEMBL416755,,
+[C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(C)NNC(=O)c1ccncc1,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,NYMGNSNKLVNMIA-UHFFFAOYSA-N,3748.0,This molecule is a carbohydrazide and a member of pyridines.,CHEMBL92401,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O],O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OMOSYYVYEGXVHK-UHFFFAOYSA-M,,,,O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1,
+[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,SUBDBMMJDZJVOS-UHFFFAOYSA-N,4594.0,These molecules are proton pump inhibitors (PPIs) and potent inhibitor of gastric acidity which are widely used in the therapy of gastroesophageal reflux and peptic ulcer disease. These molecules therapy are both associated with a low rate of transient and asymptomatic serum aminotransferase elevations and are rare causes of clinically apparent liver injury.,CHEMBL1503,,
+[C][O][C][C][Branch1][C][C][N],COCC(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NXMXETCTWNXSFG-UHFFFAOYSA-N,123458.0,"This molecule appears as a colorless liquid,with a pungent, ammonia-like odor. Less dense than water. Vapors heavier than air. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption.",CHEMBL3184692,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1],O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MPVDXIMFBOLMNW-ISLYRVAYSA-L,3878721.0,"This molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid.",,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c(O)ccc2c1,
+[C][O][C][=C][C][Branch2][Branch1][#C][/C][=C][/C][=Branch1][C][=O][O][C@H1][C][C][C@][C][C@][Ring1][Ring1][C][C][C@][Branch1][C][C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][C][C@@][Ring1][=C][Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring2][=Branch2][O],COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,FODTZLFLDFKIQH-FSVGXZBPSA-N,5282164.0,This molecule is a triterpenoid.,CHEMBL388595,,
+[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][O],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ADIMAYPTOBDMTL-UHFFFAOYSA-N,4616.0,"This molecule appears as odorless creamy-white to pale-yellow powder or white crystalline solid. Bitter taste. pH (2% aqueous suspension) 4.8-7. (NTP, 1992), This molecule is an orally available benzodiazepine used in the therapy of anxiety and acute alcohol withdrawal syndromes. As with most benzodiazepines, oxazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from oxazepam has not been reported and must be very rare, if it occurs at all., This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule is an intermediate-acting, 3-hydroxybenzodiazepine used in the treatment of alcohol withdrawal and anxiety disorders. This molecule, like related 3-hydroxybenzodiazepine [lorazepam], is considered less susceptible to pharmacokinetic variability based on patient-specific factors (e.g. age, liver disease) - this feature is advantageous as compared to other benzodiazepines, and is likely owing in part to oxazepam's relatively simple metabolism. It is an active metabolite of both [diazepam] and [temazepam] and undergoes very little biotransformation following absorption, making it unlikely to participate in pharmacokinetic interactions., This molecule is a Benzodiazepine., This molecule is a synthetic benzodiazepine derivative with anxiolytic and sedative hypnotic properties. Although the mechanism of action has not been fully elucidated, oxazepam appears to enhance gamma-aminobutyric acid (GABA) receptor affinity for GABA, thereby prolonging synaptic actions of GABA., This molecule is only found in individuals that have used or taken this drug. It is an intermediate-acting benzodiazepine used to treat alcohol withdrawal and anxiety disorders. Similar to other benzodiazepines, oxazepam exerts its anxiolytic effects by potentiating the effect of gamma-aminobutyric acid (GABA) on GABA-A receptors through a cooperative mechanism of action. GABA receptors are ionotropic chloride-linked channel receptors that produce inhibitory postsynaptic potentials. When activated by GABA, the GABA receptor/chloride ionophore complex undergoes a conformational change that allows the passage of chloride ions through the channel. Benzodiazepines are believed to exert their effect by increasing the effect of GABA at its receptor. Benzodiazepine binding increases chloride conductance in the presence of GABA by increasing the frequency at which the channel opens. In contrast, barbiturates increase chloride conductance in the presence of GABA by prolonging the time in which the channel remains open. There are 18 subtypes of the GABA receptor subunits. The &alpha;<sub>2</sub> subunit of the &alpha;<sub>2</sub>&beta;<sub>3</sub>&gamma;<sub>2</sub> receptor complex is thought to mediate anxiolytic effects while the &alpha;<sub>1</sub> subunit of the &alpha;<sub>1</sub>&beta;<sub>2</sub>&gamma;<sub>2</sub> receptor complex is thought to mediate sedative, anticonvulsant and anterograde amnesia effects. This molecule is also the metabolite of other benzodiazpines.",CHEMBL568,,
+[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CNC(=O)ON=C(SC)C(=O)N(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KZAUOCCYDRDERY-UHFFFAOYSA-N,31657.0,"This molecule is a white, crystalline solid, with slight sulfurous odor. Used as an insecticide, nematicide and acaricide on many field crops, vegetables, fruits, and ornamentals. (EPA, 1998)",CHEMBL3187175,,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],COc1ccc(CO)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MSHFRERJPWKJFX-UHFFFAOYSA-N,7738.0,"This molecule is a natural product found in Vanilla pompona, Illicium verum, and other organisms with data available.",CHEMBL294431,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N],Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KBEZZLAAKIIPFK-NJAFHUGGSA-N,3037918.0,This molecule is a morphinane alkaloid.,CHEMBL2106325,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][Br],O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WOVKYSAHUYNSMH-RRKCRQDMSA-N,6035.0,"This molecule is a white crystalline powder. (NTP, 1992)",CHEMBL222280,,
+[C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CN(C)Cc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUIQBJHUESBZNU-UHFFFAOYSA-N,,,CHEMBL3182353,,
+[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch1][I],CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UUMLTINZBQPNGF-UHFFFAOYSA-N,3743.0,This molecule is an amidobenzoic acid.,CHEMBL1201075,,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RWTNPBWLLIMQHL-UHFFFAOYSA-N,3348.0,"This molecule is a second generation antihistamine that is used for the treatment of allergic rhinitis, angioedema and chronic urticaria. This molecule has not been linked to serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.",CHEMBL914,,
+[C][O][C][=N][C][=C][Branch1][C][F][C][=N][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][N][Ring2][Ring1][=Branch1][Ring1][P],COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZXATCCPQKOEIH-UHFFFAOYSA-N,11700495.0,This molecule is a sulfonamide.,CHEMBL3185236,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,KJAMZCVTJDTESW-UHFFFAOYSA-N,71264.0,This molecule is a dibenzooxazepine.,CHEMBL1625260,,
+[C][C][N][Branch1][Ring2][C][C][O][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C],CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VVUYEFBRTFASAH-UHFFFAOYSA-N,16229.0,This molecule is an oxopurine.,CHEMBL2110760,,
+[C][=C][C][Branch1][C][C][C][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][C][Ring2][Ring1][Branch2][O],C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZRZNJUXESFHSIO-UHFFFAOYSA-N,,,CHEMBL2360152,,
+[C][=C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O],C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O,1.0,1.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,DEFOZIFYUBUHHU-CODDRGOBSA-N,,,CHEMBL3187870,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][#Branch1][C][C][C][C][C][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,0.0,,,,,,,,,,1.0,,PYVOHVLEZJMINC-UHFFFAOYSA-N,,,CHEMBL3305949,,
+[C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCCCCCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,RVEJOWGVUQQIIZ-UHFFFAOYSA-N,2734164.0,This molecule is a 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is hexyl.,CHEMBL1198021,,
+[C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CDWUIWLQQDTHRA-UHFFFAOYSA-N,,,CHEMBL3182712,,
+[C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,,,1.0,,,0.0,1.0,,0.0,1.0,,BCVMAYRUJBXMAP-UHFFFAOYSA-M,,,CHEMBL3186420,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1cc(Cl)cc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XKEFYDZQGKAQCN-UHFFFAOYSA-N,7950.0,"This molecule appears as white to off-white crystals. (NTP, 1992)",CHEMBL44228,,
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Clc1cccc(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RELMFMZEBKVZJC-UHFFFAOYSA-N,6895.0,"These molecules are human-made compounds that occur in three different chemical forms. Although they have the same molecular weight and molecular formula, they differ structurally by where the chlorine atoms are attached to the benzene ring. Compounds like these are referred to as isomers. 1,2,3-Trichlorobenzene and 1,3,5-trichlorobenzene are colorless solids, while 1,2,4-trichlorobenzene is a colorless liquid. Although the three isomers of trichlorobenzenes have the same molecular weight and formula, they each may have different chemical and toxicological properties. These molecules have primarily been used as solvents and chemical intermediates to produce other compounds. In the past, mixed isomers of trichlorobenzene had been used for termite control, but this is not a current use. One of the isomers (1,2,4-trichlorobenzene) is produced in large quantities and is used as a solvent to dissolve such special materials as oils, waxes, resins, greases, and rubber. It is also frequently used to produce dyes and textiles. The other two isomers, 1,2,3-trichlorobenzene and 1,3,5-trichlorobenzene, are produced in lower quantities and have fewer uses.",CHEMBL46557,,
+[O][=C][Branch1][Ring1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C(CCl)c1ccc(Cl)cc1Cl,0.0,0.0,0.0,,0.0,0.0,,1.0,1.0,1.0,1.0,1.0,VYWPPRLJNVHPEU-UHFFFAOYSA-N,20250.0,"This molecule is an off-white crystalline solid. (NTP, 1992)",CHEMBL1569226,,
+[C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=N][/O][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N],C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OKBVVJOGVLARMR-VINNURBNSA-N,6321411.0,This molecule is a cephalosporin.,CHEMBL427069,,
+[N][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][C][S][C][=C][NH1][N][=N][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UOCJDOLVGGIYIQ-PBFPGSCMSA-N,6410758.0,"This molecule is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.",CHEMBL1095284,,
+[C][C][=N][N][=C][Branch2][Ring2][=Branch2][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1][S][Ring2][Ring1][N],Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MLYYVTUWGNIJIB-BXKDBHETSA-N,33255.0,"This molecule is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of thiadiazoles, a member of tetrazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).",CHEMBL1435,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UJEWTUDSLQGTOA-UHFFFAOYSA-N,4849.0,This molecule is an aromatic ether.,CHEMBL349803,,
+[O][=C][NH1][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=c1[nH]sc2cc(Cl)ccc12,,,,,,,,,,1.0,,,POPOYOKQQAEISW-UHFFFAOYSA-N,6258.0,This molecule is a member of benzothiazoles.,CHEMBL2103914,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTFMCMVEUCGQDX-UHFFFAOYSA-N,19675.0,This molecule is a member of phenothiazines.,CHEMBL1584,,
+[C][C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,,,,,,,,0.0,,0.0,,,WPUKUEMZZRVAKZ-UHFFFAOYSA-N,4832.0,This molecule is a diarylmethane.,CHEMBL1619528,,
+[C][N][C][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMHMFHUVIITRHF-UHFFFAOYSA-N,4848.0,"This molecule is a pyridobenzodiazepine. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.",CHEMBL9967,,
+[O][=C][Branch1][Ring2][C][C][Br][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][Br][C][C][Ring1][O],O=C(CCBr)N1CCN(C(=O)CCBr)CC1,,,,,,,,1.0,,0.0,,,NJBFOOCLYDNZJN-UHFFFAOYSA-N,4842.0,"This molecule is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound.",CHEMBL1585,,
+[C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCc1ccc(O)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,KLSLBUSXWBJMEC-UHFFFAOYSA-N,12580.0,This molecule is an alkylbenzene.,CHEMBL35297,,
+[C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],CCC(CO)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZJCCRDAZUWHFQH-UHFFFAOYSA-N,6510.0,This molecule is a primary alcohol.,CHEMBL3185136,,
+[C][C][C][Branch1][C][C][N],CCC(C)N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BHRZNVHARXXAHW-UHFFFAOYSA-N,24874.0,"This molecule is a white liquid with an odor of ammonia. (USCG, 1999)",CHEMBL3186956,,
+[C][C][=C][C][=C][C][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S][C],Cc1cccc(Nc2ncccc2C(=O)O)c1C,0.0,0.0,1.0,,,0.0,0.0,,0.0,,0.0,0.0,XEQIPELDMSEBJG-UHFFFAOYSA-N,,,CHEMBL1596113,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1cccc(C)c1Nc1ncccc1C(=O)O,0.0,,1.0,,,0.0,0.0,,1.0,,1.0,,HUIJQYKRBFBVAO-UHFFFAOYSA-N,10466908.0,"cid is 10466908,compound_name is Metanixin,cid_paras is 10466908,Molecular_Weight is 242.27,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 242.105527694,Monoisotopic_Mass is 242.105527694,Topological_Polar_Surface_Area is 62.2,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 286,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2104706,,
+[O][=C][Branch1][#Branch2][N][C][C][O][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(NCCO[N+](=O)[O-])c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LBHIOVVIQHSOQN-UHFFFAOYSA-N,47528.0,"This molecule is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It is functionally related to a nicotinamide.",CHEMBL284906,,
+[C][C][=C][C][=C][C][Branch1][N][C][Branch1][C][C][C][=C][NH1][C][=N][Ring1][Branch1][=C][Ring1][=N][C],Cc1cccc(C(C)c2c[nH]cn2)c1C,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CUHVIMMYOGQXCV-UHFFFAOYSA-N,68602.0,This molecule is a member of imidazoles.,CHEMBL77921,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][C][C][O][Ring1][=Branch1],CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CBQGYUDMJHNJBX-RTBURBONSA-N,127151.0,This molecule is an aromatic ether.,CHEMBL383921,,
+[C][O][C][Branch1][C][C][Branch1][C][C][O][C],COC(C)(C)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HEWZVZIVELJPQZ-UHFFFAOYSA-N,,,CHEMBL3184215,,
+[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],CC(CO)(CO)CO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QXJQHYBHAIHNGG-UHFFFAOYSA-N,6502.0,"CID is 6502,compound_name is 1,1,1-Tris(hydroxymethyl)ethane,cid_paras is 6502,Molecular_Weight is 120.15,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 120.078644241,Monoisotopic_Mass is 120.078644241,Topological_Polar_Surface_Area is 60.7,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 50.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is DryPowder,Color/Form is Whitepowderorneedlesfromalcohol,Boiling_Point is 283°C,Melting_Point is 204°C,Solubility is Miscibleinwaterandethanol;insolubleindiethyletherandbenzene;verysolubleinaceticacid"",""Markup"":[{""Start"":12,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962"",Density is 1.210g/cucmat20°C",,CC(CO)(CO)CO,
+[C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCCCOc1ccc(N)cc1,0.0,0.0,1.0,,1.0,0.0,,0.0,1.0,0.0,,,DJRKHTCUXRGYEU-UHFFFAOYSA-N,38360.0,This molecule is an aromatic ether and a substituted aniline.,CHEMBL3183372,,
+[O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDAZUJBASMCUAK-UHFFFAOYSA-N,65768.0,"CID is 65768,compound_name is Nicotredole,cid_paras is 65768,Molecular_Weight is 265.31,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 265.12151211,Monoisotopic_Mass is 265.12151211,Topological_Polar_Surface_Area is 57.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1491339,,
+[C][C][N+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,0.0,1.0,1.0,1.0,0.0,,0.0,1.0,,0.0,1.0,1.0,QTANTQQOYSUMLC-UHFFFAOYSA-O,3624.0,This molecule is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.,CHEMBL48166,,
+[C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N],CN(C)c1nc(N(C)C)nc(N(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,2123.0,"This molecule is a colorless crystalline solid. Insoluble in water. (NTP, 1992)",CHEMBL1455,,
+[N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],Nc1ccc(-c2ccc(F)cc2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,,,0.0,,0.0,HTRVALPKPVGOSZ-UHFFFAOYSA-N,,,CHEMBL83147,,
+[C][C][C][N+1][=Branch1][C][=O][O-1],CCC[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JSZOAYXJRCEYSX-UHFFFAOYSA-N,7903.0,"This molecule appears as a colorless oily flammable liquid. Density about the same as water. Vapors much heavier than air. Vapors may irritate skin, eyes and mucous membranes. Toxic oxides of nitrogen are released during combustion. Used as a propellant and as a solvent.",CHEMBL1449933,,
+[C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1],CC(C)[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FGLBSLMDCBOPQK-UHFFFAOYSA-N,398.0,"This molecule appears as colorless liquid with a mild fruity odor. May float on or sink in water. (USCG, 1999)",CHEMBL261886,,
+[O][=C][Branch1][C][O][C][C][N+1][=Branch1][C][=O][O-1],O=C(O)CC[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WBLZUCOIBUDNBV-UHFFFAOYSA-N,1678.0,"This molecule appears as golden crystals (from chloroform). (NTP, 1992)",CHEMBL451226,,167938.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,0.0,0.0,,0.0,0.0,1.0,,1.0,,,1.0,,ALRLPDGCPYIVHP-UHFFFAOYSA-N,21694.0,"This molecule is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.",CHEMBL167395,,
+[C][=C][C][N][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,OXTYVEUAQHPPMV-UHFFFAOYSA-N,,,CHEMBL278581,,
+[O][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],Oc1ncnc2[nH]ncc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OFCNXPDARWKPPY-UHFFFAOYSA-N,135401907.0,"This molecule is an odorless tasteless white microcrystalline powder. (NTP, 1992)",CHEMBL1467,,
+[C][=C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C],C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,1.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,1.0,0.0,ATXHVCQZZJYMCF-XUDSTZEESA-N,235905.0,This molecule is a steroid. It derives from a hydride of an estrane.,CHEMBL3185133,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DUHUCHOQIDJXAT-OLVMNOGESA-N,104845.0,This molecule is a corticosteroid hormone.,CHEMBL190279,,
+[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl],C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0.0,0.0,0.0,,0.0,1.0,,1.0,0.0,1.0,0.0,1.0,AVOLMBLBETYQHX-UHFFFAOYSA-N,3278.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL456,,
+[C][N][Branch1][C][C][C][C][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=C],CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,,,,,,,,0.0,,0.0,,,FYJJXENSONZJRG-UHFFFAOYSA-N,2312.0,This molecule is a member of benzenes.,CHEMBL2110767,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2],Clc1cc(Cl)c(Cl)c(Cl)c1,1.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZYNWJQFTJXIRN-UHFFFAOYSA-N,12468.0,"This molecule appears as white crystals or off-white solid. (NTP, 1992)",CHEMBL44011,,
+[C][C][C][O][C][/C][=Branch2][Ring1][Branch1][=N][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][N][=C][Ring1][Branch1],CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,0.0,,0.0,1.0,,,1.0,1.0,0.0,,,,HSMVPDGQOIQYSR-KGENOOAVSA-N,91699.0,"This molecule is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide.",CHEMBL463781,,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ARFHIAQFJWUCFH-UHFFFAOYSA-N,,,CHEMBL1486475,,
+[C][C@H1][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IOVGROKTTNBUGK-SJCJKPOMSA-N,33572.0,Adrenergic beta-agonist used to control premature labor.,CHEMBL785,,
+[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OCJYIGYOJCODJL-UHFFFAOYSA-N,4034.0,This molecule is a first generation antihistamine that is used largely to treat vertigo and motion sickness. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL1623,,
+[C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][N][C@@H1][Branch1][Ring1][C][C][C][O],CC[C@@H](CO)NCCN[C@@H](CC)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AEUTYOVWOVBAKS-UWVGGRQHSA-N,14052.0,"This molecule is a first line but adjunctive antituberculosis medication which is used only in combination with other agents such as isoniazid and rifampin. This molecule therapy has been associated with minor, transient and asymptomatic elevations in serum aminotransferase levels, and is a reported but rare cause of clinically apparent acute liver injury.",CHEMBL44884,,
+[N][=C][Branch1][C][N][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2].[N][=C][Branch1][C][N][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2],N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SPMDBEGOXXCYHV-UHFFFAOYSA-N,66931399.0,This molecule is a ketal.,,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1,
+[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CDOZDBSBBXSXLB-UHFFFAOYSA-N,3290.0,"This molecule is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.",CHEMBL1206,,
+[C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][=C],Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FNQQBFNIYODEMB-UHFFFAOYSA-N,4165.0,"This molecule is a thiochromane., This molecule is a diuretic medication. It has been marketed in Japan under the trade name Arresten and is used to lower blood pressure., This molecule is a sulphonamide-derivative with thiazide-like diuretic activity. This molecule acts in a similar manner as the thiazide diuretics.",CHEMBL1318341,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2].[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPZKHKAYOKSXAK-UHFFFAOYSA-N,,,,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1,
+[C][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],CC(C=O)Cc1ccc(C(C)(C)C)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SDQFDHOLCGWZPU-UHFFFAOYSA-N,228987.0,This molecule is a natural product found in Pinellia ternata and Solanum lycopersicum with data available.,CHEMBL1496715,,
+[C][C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GNUXVOXXWGNPIV-UHFFFAOYSA-N,3326.0,This molecule is a member of pyrazoles and a ring assembly.,CHEMBL1475693,,
+[O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][O],O=C(Cn1ccnc1[N+](=O)[O-])NCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WCDWBPCFGJXFJZ-UHFFFAOYSA-N,3276.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as an antineoplastic agent, a prodrug, an alkylating agent and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide. It is functionally related to an ethanolamine.",CHEMBL47405,,
+[N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NCC(CC(=O)O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KPYSYYIEGFHWSV-UHFFFAOYSA-N,2284.0,"This molecule appears as odorless or practically odorless white to off-white crystalline powder. (NTP, 1992)",CHEMBL701,,
+[C][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,SMDHCQAYESWHAE-UHFFFAOYSA-N,2319.0,This molecule is a yellow-orange solid. Herbicide.,CHEMBL1256668,,
+[C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,0.0,0.0,0.0,,,0.0,,,0.0,,1.0,,STMIIPIFODONDC-UHFFFAOYSA-N,66461.0,"These molecules is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles and a dichlorobenzene.",CHEMBL1898860,,
+[N][C][=C][C][=C][Branch2][=Branch1][P][/N][=N][/C][=C][C][=C][Branch2][=Branch1][Ring1][C][=C][C][=C][Branch2][Branch1][#Branch1][/N][=N][/C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O][N][C][=C][Ring2][Ring2][Ring2][C][=C][Ring2][Ring2][#Branch2][C][Branch1][C][N][=C][Ring2][Branch1][Ring1],Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,ATFARZXNCCWOKJ-MGDYUOCISA-L,,,,Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,
+[O][=Bi][Cl],O=[Bi]Cl,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GLQBXSIPUULYOG-UHFFFAOYSA-M,,,,O=[Bi]Cl,
+[C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,,0.0,1.0,1.0,,1.0,0.0,0.0,1.0,0.0,IISBACLAFKSPIT-UHFFFAOYSA-N,6623.0,"This molecule appears as white to light brown flakes or powder. Has a weak medicine odor. Sinks in water. (USCG, 1999)",CHEMBL418971,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C],CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,NKSOSPOXQKNIKJ-CLFAGFIQSA-N,5378708.0,This molecule is a fatty acid ester.,CHEMBL3188920,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C][O],CCCCCCCC/C=C\CCCCCCCCOCCO,0.0,,0.0,,,,,1.0,0.0,,1.0,,KWVPFECTOKLOBL-KTKRTIGZSA-N,,,CHEMBL3183983,,
+[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O],CCCCCCCC/C=C\CCCCCCCC(=O)OCCO,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,MUHFRORXWCGZGE-KTKRTIGZSA-N,6537733.0,This molecule is a fatty acid ester.,CHEMBL3182752,,
+[O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,0.0,,0.0,,,,,,,1.0,,1.0,XQUPVDVFXZDTLT-UHFFFAOYSA-N,,,CHEMBL478304,,185698.0
+[O][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1],Oc1c(I)cc(I)c2cccnc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,UXZFQZANDVDGMM-UHFFFAOYSA-N,3728.0,"These molecules is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by iodine. It is considered the drug of choice for treating asymptomatic or moderate forms of amoebiasis. It has a role as an antiamoebic agent, an antibacterial agent, an antiseptic drug and an antiprotozoal drug. It is a monohydroxyquinoline and an organoiodine compound.",CHEMBL86754,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C],NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,,,,,,,,0.0,,0.0,,,HMHVCUVYZFYAJI-UHFFFAOYSA-N,5356.0,This molecule is an organic molecular entity.,CHEMBL328560,,
+[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I],CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NTHXOOBQLCIOLC-UHFFFAOYSA-N,3730.0,"This molecule is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.",CHEMBL1200455,,
+[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2],CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,MLKXDPUZXIRXEP-MFOYZWKCSA-N,1548887.0,"This molecule is a commonly used nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and used predominantly to treat chronic arthritis. This molecule is a rare, but well established cause of idiosyncratic, clinically apparent drug induced liver disease.",CHEMBL15770,,
+[O][=S][Branch1][C][O-1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][S][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2],O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NEDPPCHNEOMTJV-UHFFFAOYSA-L,,,,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1,
+[N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],Nc1ccc(S(N)(=O)=O)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FDDDEECHVMSUSB-UHFFFAOYSA-N,5333.0,"This molecule is a white powder. pH of 0.5% aqueous solution: 5.8-6.1. (NTP, 1992)",CHEMBL21,,
+[O][=C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring2][Ring2][Ring1],O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OHTXTCNTQJFRIG-UHFFFAOYSA-L,3533588.0,This molecule is an organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein. It has a role as a dye. It is a conjugate base of a bromosulfophthalein.,,O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21,
+[C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,,,,,,,,0.0,,0.0,,,JFNWFXVFBDDWCX-UHFFFAOYSA-N,6662.0,"This molecule is a sulfonamide and a member of benzenes., This molecule is an ester of sulfisoxazole, a broad-spectrum sulfanilamide and a synthetic analog of para-aminobenzoic acid (PABA) with antibacterial activity. This molecule competes with PABA for the bacterial enzyme, dihydropteroate synthase, preventing the incorporation of PABA into dihydrofolic acid, which is the precursor of folic acid. This process causes an inhibition of bacterial folic acid synthesis and de novo synthesis of purines and pyrimidines, resulting in cell growth arrest and cell death.  It is often combined with erythromycin to treat acute otitis media caused by the bacteria, haemophilus influenzae., This molecule is an ester of sulfisoxazole, a broad-spectrum sulfanilamide and a synthetic analog of para-aminobenzoic acid (PABA) with antibacterial property. Sulfisoxazole acetyl competes with PABA for the bacterial enzyme dihydropteroate synthase, thereby preventing the incorporation of PABA into dihydrofolic acid, the immediate precursor of folic acid. This leads to an inhibition of bacterial folic acid synthesis and de novo synthesis of purines and pyrimidines, ultimately resulting in cell growth arrest and cell death.",CHEMBL1200910,,
+[C][C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][N][=C][Ring1][=Branch2][I][C][=Branch1][C][=O][O],CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,OIRFJRBSRORBCM-UHFFFAOYSA-N,3735.0,This molecule is a monocarboxylic acid.,CHEMBL867,,
+[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][Branch2][I],C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XQZXYNRDCRIARQ-LURJTMIESA-N,65492.0,"This molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.",CHEMBL1200932,,
+[C][C][O][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C][N][C][C][C][=C][Branch1][S][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][O][O][C][C][=C][Ring2][Ring2][Branch2][O][C],CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,0.0,,,0.0,0.0,0.0,,,,,,0.0,ZCDNRPPFBQDQHR-SSYATKPKSA-N,6769.0,This molecule is a yohimban alkaloid.,CHEMBL1399124,,260813.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C],CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KQKPFRSPSRPDEB-UHFFFAOYSA-N,5358.0,"This molecule is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It is functionally related to a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).",CHEMBL128,,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LIRCDOVJWUGTMW-ZWNOBZJWSA-M,,,,O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,
+[C][C][=C][C][C][C][C][Branch1][=Branch1][C][=C][Ring1][Branch1][C][C][Ring1][Branch2][C][Ring1][O],CC1=CC2C3CC(C=C3C)C2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IYQYZZHQSZMZIG-UHFFFAOYSA-N,3437714.0,"cid is 3437714,compound_name is Methylcyclopentadiene dimer,cid_paras is 3437714,Molecular_Weight is 160.25,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 160.125200510,Monoisotopic_Mass is 160.125200510,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 282,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[CAMEO]Paleyellowliquidwithahydrocarbonodor;[ExxonMobilMSDS]",CHEMBL1896391,,
+[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C].[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1,0.0,,1.0,1.0,1.0,,,,,0.0,1.0,1.0,COCPDCJBMCBWNV-UHFFFAOYSA-N,,,,Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1,
+[C][/C][=Branch1][P][=C][\C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O],C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WBRBLKRDTHYRRV-MDWZMJQESA-N,,,CHEMBL1878108,,
+[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,ZWBAMYVPMDSJGQ-UHFFFAOYSA-N,67818.0,This molecule is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It is functionally related to a perfluoroheptane and a heptanoic acid.,CHEMBL172763,,
+[Br-1].[Na+1],[Br-].[Na+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JHJLBTNAGRQEKS-UHFFFAOYSA-M,253881.0,This molecule is an inorganic sodium salt having bromide as the counterion. It is a bromide salt and an inorganic sodium salt.,CHEMBL1644694,,
+[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2],COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,0.0,,0.0,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,IAKHMKGGTNLKSZ-INIZCTEOSA-N,6167.0,"This molecule appears as odorless or nearly odorless pale yellow needles or powder that darkens on exposure to light. Used to treat gouty arthritis, pseudogout, sarcoidal arthritis and calcific tendinitis. (EPA, 1998)",CHEMBL107,,
+[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N+1][=Branch1][C][=O][O-1],CC(CO)(CO)[N+](=O)[O-],0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LOTYADDQWWVBDJ-UHFFFAOYSA-N,,,CHEMBL3186268,,
+[C][C][C][Branch1][C][C][Branch1][C][C][O],CCC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MSXVEPNJUHWQHW-UHFFFAOYSA-N,6405.0,"This molecule appears as a clear, colorless liquid with an odor of camphor. Slightly soluble in water., This molecule is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol., This molecule is a natural product found in Carica papaya, Manilkara zapota, and other organisms with data available.",CHEMBL44658,,
+[Co+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1],[Co+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,ILZSSCVGGYJLOG-UHFFFAOYSA-N,92884.0,"This molecule appears as black-purple crystals or black solid. Sublimes at 104 °F and 0.1 mmHg. (NTP, 1992)",,[Co+2].c1cc[cH-]c1.c1cc[cH-]c1,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(C)Oc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZNCUUYCDKVNVJH-UHFFFAOYSA-N,20949.0,This molecule is a member of phenols and an aromatic ether.,CHEMBL3182286,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,NJWGQARXZDRHCD-UHFFFAOYSA-N,6773.0,"This molecule is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It is functionally related to a 9,10-anthraquinone.",CHEMBL21745,,8681.0
+[C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],CC12CCC(CC1=O)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSSYKIVIOFKYAU-UHFFFAOYSA-N,2537.0,"This molecule appears as a colorless or white colored crystalline powder with a strong mothball-like odor. About the same density as water. Emits flammable vapors above 150 °F. Used to make moth proofings, pharmaceuticals, and flavorings.",CHEMBL15768,,
+[C][O][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(OC)C(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UFOUDYPOSJJEDJ-UHFFFAOYSA-N,62336.0,This molecule is a member of benzenes.,CHEMBL3186598,,
+[S][C][C][C][C][C][Ring1][Branch1],SC1CCCC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVDYBOADDMMFIY-UHFFFAOYSA-N,15510.0,This molecule is an alkanethiol.,CHEMBL3186752,,
+[O][=C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O].[O][=C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VIOARFGFWGGQJT-UHFFFAOYSA-L,21707761.0,"cid is 21707761,compound_name is CID 21707761,cid_paras is 21707761,Molecular_Weight is 364.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 0,Exact_Mass is 363.98237833,Monoisotopic_Mass is 363.98237833,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is -2,Complexity is 314.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21,
+[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O],COc1cc(C)ccc1O,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,PETRWTHZSKVLRE-UHFFFAOYSA-N,7144.0,This molecule is a member of phenols and a member of methoxybenzenes.,CHEMBL3182715,,
+[O][=C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][O][Ring1][#Branch1],O=C1OC(=O)C2C3C=CC(C3)C12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KNDQHSIWLOJIGP-UHFFFAOYSA-N,,,CHEMBL268522,,
+[C][C][Branch1][Ring2][C][C][=O][C][C][Branch1][C][C][Branch1][C][C][C],CC(CC=O)CC(C)(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTPYRCJDOZVZON-UHFFFAOYSA-N,21574.0,This molecule is a fatty aldehyde.,CHEMBL3185108,,
+[C][C][Branch1][C][C][O][C][C@@H1][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch2][C@@H1][Ring1][=N][O][Ring2][Ring1][C],CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FWCBATIDXGJRMF-FLNNQWSLSA-N,65420.0,This molecule is a member of dioxanes.,CHEMBL2110720,,
+[C][C][C][N][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],C1CCN(CN2CCCCC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LRKYLKBLUJXTFL-UHFFFAOYSA-N,,,CHEMBL3188373,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,,HVWGGPRWKSHASF-UHFFFAOYSA-M,,,,CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-],
+[Cl][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],Clc1ccc2[nH]nnc2c1,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,PZBQVZFITSVHAW-UHFFFAOYSA-N,,,CHEMBL3187395,,406558.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],NC(=O)c1ccccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,KLGQWSOYKYFBTR-UHFFFAOYSA-N,11876.0,"This molecule is a water solubility - <0.1 mg/mL at 64 °F. (NTP, 1992)",CHEMBL1876019,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],NC(=O)c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWAYEPXDGHYGRW-UHFFFAOYSA-N,12576.0,"This molecule is a yellow powder. (NTP, 1992)",CHEMBL338567,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(O)c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFPHTEQTJZKQAQ-UHFFFAOYSA-N,8497.0,"This molecule appears as off white to yellowish-white crystals. Bitter taste. Melts in hot water. (NTP, 1992)",CHEMBL274839,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],O=C(O)c1ccccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLAMLWHELXOEJZ-UHFFFAOYSA-N,11087.0,"Yellowish white crystals with an intensely sweet taste. (NTP, 1992)",CHEMBL114719,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WZKXBGJNNCGHIC-UHFFFAOYSA-N,67215.0,This molecule is a benzenoid aromatic compound.,CHEMBL1898627,,
+[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RCUDFXMNPQNBDU-UHFFFAOYSA-N,5282459.0,This molecule is an olefinic compound. It is functionally related to a cinnamic acid.,CHEMBL2220667,,
+[N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2],Nc1cccc(S(=O)(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZAJAQTYSTDTMCU-UHFFFAOYSA-N,8474.0,This molecule appears as white powder. Small colorless needles; toxic.,CHEMBL1456811,,275643.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1],CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JOATXPAWOHTVSZ-UHFFFAOYSA-N,2663.0,This molecule is an aromatic ketone.,CHEMBL27810,,
+[C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][N][=C][Ring1][N][C][=C][Ring1][S][O][C][C],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JHAYEQICABJSTP-UHFFFAOYSA-N,29112.0,This molecule is used in veterinary to delay the growth and reproduction of coccidian parasites.,CHEMBL416230,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C],CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,0.0,,1.0,,1.0,0.0,0.0,,1.0,,,1.0,QZWHWHNCPFEXLL-UHFFFAOYSA-N,33309.0,This molecule is an endogenous peptide that is cleaved in the presence of plasmin between lysine 158 and isoleucine 159 to yield active urokinase. This molecule remains connected between these 2 chains by a sulfhydryl bond.  This molecule was granted FDA approval on 16 January 1978.,CHEMBL290578,,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2],CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,0.0,0.0,,1.0,,,,0.0,0.0,0.0,1.0,,MUTNCGKQJGXKEM-UHFFFAOYSA-N,108143.0,"This molecule is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It is functionally related to a 4-carbamoylbenzoic acid and a terephthalic acid.",CHEMBL25202,,
+[C][O][C@@H1][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][S][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][S][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][O][C][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Branch1][O][C][Branch1][C][C][=O],CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC2OC2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,0.0,,0.0,0.0,,0.0,,,,,0.0,,FQVHOULQCKDUCY-MYQXPWGMSA-N,,,,COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,
+[C][C][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][=Branch2][=O],CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FEPMHVLSLDOMQC-ZVGMWUGDSA-N,15559221.0,"cid is 15559221,compound_name is CID 15559221,cid_paras is 15559221,Molecular_Weight is 823.9,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 6,Exact_Mass is 823.35409079,Monoisotopic_Mass is 823.35409079,Topological_Polar_Surface_Area is 225,""Unit"":""Ų"",Heavy_Atom_Count is 60,Formal_Charge is 0,Complexity is 1620,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182997,,
+[C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=C][Ring2][Ring1][C][Br],Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KWXCNODTHBHSIQ-UHFFFAOYSA-N,8310.0,"This molecule is a sulfonamide consisting of 5-bromo-4,6-dimethylpyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. A long-acting derivative of sulfamezathine, it is used in the poultry, swine and cattle industries for the treatment of coccidiosis and various bacterial infections. It has a role as an antibacterial agent. It is functionally related to a sulfamethazine.",CHEMBL2111078,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O],CCCCCCCCCCCCCOP(=O)(O)O,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,GAJQCIFYLSXSEZ-UHFFFAOYSA-N,82161.0,"This molecule appears as a liquid. May severely irritate skin, eyes or mucous membranes.",CHEMBL3188547,,
+[C][O][C][=C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][Ring1][N][=C][Ring1][S],COc1ccc2cccc(CCNC(C)=O)c2c1,,,,,,,,0.0,,0.0,,,YJYPHIXNFHFHND-UHFFFAOYSA-N,82148.0,This molecule is a member of acetamides.,CHEMBL10878,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],O=C([O-])c1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XNGIFLGASWRNHJ-UHFFFAOYSA-M,4645224.0,This molecule is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a phthalate and a dicarboxylic acid monoanion. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-).,,O=C([O-])c1ccccc1C(=O)O,
+[N][#C][/C][=C][/C][#N],N#C/C=C/C#N,0.0,1.0,0.0,,0.0,1.0,,1.0,1.0,,,0.0,KYPOHTVBFVELTG-OWOJBTEDSA-N,637930.0,"This molecule appears as needles or brown crystalline solid. (NTP, 1992)",CHEMBL1451833,,
+[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C],C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,1.0,0.0,,QYSXJUFSXHHAJI-YRZJJWOYSA-N,5280795.0,"This molecule appears as fine colorless crystals. Water insoluble. (NTP, 1992)",CHEMBL1042,,
+[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch2],Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LJFWQNJLLOFIJK-UHFFFAOYSA-N,,,CHEMBL3181893,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P],COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HUTDUHSNJYTCAR-UHFFFAOYSA-N,25572.0,"These molecules is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.",CHEMBL280558,,
+[C][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Branch1][C][=O][C][C][C],CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CJGYSWNGNKCJSB-YVLZZHOMSA-N,9687.0,"This molecule is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It is functionally related to a 3',5'-cyclic AMP.",CHEMBL485980,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][C],CC(C)NC(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UAOMVDZJSHZZME-UHFFFAOYSA-N,7912.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 30 °F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used to make other chemicals.,CHEMBL1450356,,273964.0
+[C][C][Branch1][C][C][N][=C][=N][C][Branch1][C][C][C],CC(C)N=C=NC(C)C,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,BDNKZNFMNDZQMI-UHFFFAOYSA-N,12734.0,This molecule is a carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.,CHEMBL1332992,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CC(C)CC(=O)CC(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PTTPXKJBFFKCEK-UHFFFAOYSA-N,7958.0,This molecule appears as a clear colorless liquid. Flash point 140 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL3182186,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZDPLUSVKGBFPIW-UHFFFAOYSA-N,,,CHEMBL3189039,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][Ring1][Branch1],CC(=O)C=Cc1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBKGJMYPQZODMI-UHFFFAOYSA-N,,,CHEMBL3185513,,
+[C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch2][O][C][O][Ring1][Branch1],COc1cc(CC(C)N)cc2c1OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YQYUWUKDEVZFDB-UHFFFAOYSA-N,26175.0,"This molecule is a member of the amphetamine drug class with stimulant and psychedelic properties. It also acts as an entheogen and an entactogen. MMDA bears resemblance to the psychopharmacologically active essential oils elemicin and myristicin found in nutmeg. The effects of MMDA includes feelings of euphoria and warmth, as well as realistic closed-eye visuals.",CHEMBL126506,,
+[C][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][O],CC(Cc1ccc2c(c1)OCO2)NO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FNDCTJYFKOQGTL-UHFFFAOYSA-N,,,CHEMBL127313,,
+[C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][C][=C][Ring1][N][O][C],CCc1cc(OC)c(C[C@H](C)N)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HXJKWPGVENNMCC-VIFPVBQESA-N,,,CHEMBL1927028,,
+[C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][C][=C][Ring1][N][O][C],CCc1cc(OC)c(C[C@@H](C)N)cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,HXJKWPGVENNMCC-SECBINFHSA-N,12262509.0,"cid is 12262509,compound_name is Hecate, (R)-,cid_paras is 12262509,Molecular_Weight is 223.31,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 223.157228913,Monoisotopic_Mass is 223.157228913,Topological_Polar_Surface_Area is 44.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 198,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1927029,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][Ring1][N],COc1ccc(OC)c(CC(C)N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LATVFYDIBMDBSY-UHFFFAOYSA-N,,,CHEMBL8642,,
+[C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][S][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O],CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,LPLVUJXQOOQHMX-RQJCKTROSA-M,21626695.0,"cid is 21626695,compound_name is (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate,cid_paras is 21626695,Molecular_Weight is 821.9,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 6,Exact_Mass is 821.39596085,Monoisotopic_Mass is 821.39596085,Topological_Polar_Surface_Area is 270,""Unit"":""Ų"",Heavy_Atom_Count is 58,Formal_Charge is -1,Complexity is 1730.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 19,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)[O-])C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,
+[C][O][C][=C][C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][C],COc1cc(C[C@@H](C)N)c(OC)cc1C,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,NTJQREUGJKIARY-SECBINFHSA-N,11735949.0,"cid is 11735949,compound_name is (-)-1-(2,5-Dimethoxy-4-methylphenyl)-2-aminopropane,cid_paras is 11735949,Molecular_Weight is 209.28,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 209.141578849,Monoisotopic_Mass is 209.141578849,Topological_Polar_Surface_Area is 44.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 187,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL317634,,60425.0
+[O][=C][Branch1][=C][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PPJXIHLNYDVTDI-UHFFFAOYSA-N,11869439.0,"cid is 11869439,compound_name is 1,3-bis[(1R)-2,2,2-trichloro-1-hydroxyethyl]urea,cid_paras is 11869439,Molecular_Weight is 354.8,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 353.848008,Monoisotopic_Mass is 351.850958,Topological_Polar_Surface_Area is 81.6,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 228,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2106294,,
+[C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CCNC(C)Cc1ccc2c(c1)OCO2,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,PVXVWWANJIWJOO-UHFFFAOYSA-N,105039.0,"This molecule is a secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is a member of benzodioxoles and a secondary amino compound.",CHEMBL126279,,
+[C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CNC(C)Cc1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,SHXWCVYOXRDMCX-UHFFFAOYSA-N,1615.0,"This molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has a role as a neurotoxin. It is a member of amphetamines and a member of benzodioxoles.",CHEMBL43048,,
+[C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CC=Cc1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUVINXPYWBROJD-UHFFFAOYSA-N,7703.0,"This molecule is a natural product found in Erucaria microcarpa, Anemopsis californica, and other organisms with data available.",CHEMBL3185908,,
+[C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],C/C=C/c1ccc(OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RUVINXPYWBROJD-ONEGZZNKSA-N,637563.0,"This molecule appears as white crystals or a liquid. Odor of anise oil and a sweet taste. (NTP, 1992)",CHEMBL452630,,
+[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VIROVYVQCGLCII-UHFFFAOYSA-N,2164.0,"This molecule is a white crystalline solid with no odor and a slightly bitter taste. (NTP, 1992)",CHEMBL267894,,
+[C][C][C@@H1][Branch1][C][N][C][O],CC[C@@H](N)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JCBPETKZIGVZRE-SCSAIBSYSA-N,,,CHEMBL3184640,,
+[O][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][O][C@H1][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C@@H1][Ring1][=Branch2][C@H1][Ring1][N][O],OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OJYGBLRPYBAHRT-IPQSZEQASA-N,,,CHEMBL2104181,,
+[C][C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],CC=C(CC)C(=O)NC(N)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,QCUPYFTWJOZAOB-UHFFFAOYSA-N,5895404.0,This molecule is a N-acylurea.,CHEMBL3187237,,
+[C][C@H1][C][C@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O],C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O,,,,,,,,0.0,,0.0,,,NFUQUGUUAUVBMO-FSPLSTOPSA-N,,,CHEMBL3189041,,
+[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NNCCc1ccccc1,1.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RMUCZJUITONUFY-UHFFFAOYSA-N,3675.0,This molecule is a monoamine oxidase inhibitor (MAO inhibitor) used in therapy of moderate-to-severe depression. This molecule therapy is associated with rare instances of clinically apparent acute liver injury.,CHEMBL1089,,
+[C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O],c1ccc(OCC2CO2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FQYUMYWMJTYZTK-UHFFFAOYSA-N,31217.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1568222,,303984.0
+[N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NNc1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,HKOOXMFOFWEVGF-UHFFFAOYSA-N,7516.0,"This molecule appears as pale yellow crystals. Melting point 66 °F. Becomes an oily liquid. Toxic by ingestion, inhalation and skin absorption. Flash point 192 °F. Autoignition temperature 345 °F. Soluble in alcohol.",CHEMBL456807,,171018.0
+[C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CNC[C@H](O)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SONNWYBIRXJNDC-VIFPVBQESA-N,6041.0,"This molecule is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a protective agent, a vasoconstrictor agent, a sympathomimetic agent and a nasal decongestant. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols. It is a conjugate base of a phenylephrine(1+).",CHEMBL1215,,
+[C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O],CC(O)CN(CC(C)O)CC(C)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLINHMUFWFWBMU-UHFFFAOYSA-N,24730.0,This molecule is a white solid with slight odor of ammonia. Denser than water.,CHEMBL1877948,,
+[N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],NC(Cc1c[nH]c2ccccc12)C(=O)O,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QIVBCDIJIAJPQS-VIFPVBQESA-N,6305.0,"This molecule is a white powder with a flat taste. An essential amino acid; occurs in isomeric forms. (NTP, 1992)",CHEMBL54976,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O],C=CC(=O)OCC(C)O,0.0,0.0,0.0,,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,GWZMWHWAWHPNHN-UHFFFAOYSA-N,,,CHEMBL3184912,,
+[C][O][C][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,XEAQIWGXBXCYFX-GUOLPTJISA-N,5281565.0,This molecule is a member of 2-pyranones and an aromatic ether.,CHEMBL578607,,
+[N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O],Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LDCCBULMAFILCT-UHFFFAOYSA-N,,,CHEMBL3184682,,
+[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],COc1ccc(N)c([N+](=O)[O-])c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QFMJFXFXQAFGBO-UHFFFAOYSA-N,66793.0,This molecule is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline.,CHEMBL3184419,,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=O],CC(C)=CCCC(C)C=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YGFGZTXGYTUXBA-UHFFFAOYSA-N,61016.0,"This molecule is a natural product found in Curcuma amada, Glycine max, and other organisms with data available.",CHEMBL3184983,,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Branch1],CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,1.0,0.0,,,,0.0,0.0,0.0,1.0,0.0,,0.0,GWUSZQUVEVMBPI-UHFFFAOYSA-N,4496.0,"This molecule is a nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It is functionally related to a nitrazepam.",CHEMBL13341,,
+[C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1],C=CCOC(=O)CCC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TWXUTZNBHUWMKJ-UHFFFAOYSA-N,17617.0,This molecule is a fatty acid ester.,CHEMBL3184129,,
+[C][C][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O],Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XNKLLVCARDGLGL-JGVFFNPUSA-N,18283.0,"This molecule appears as white crystalline solid or powder. Odorless. (NTP, 1992)",CHEMBL991,,
+[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CC(C)CCOC(=O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XINCECQTMHSORG-UHFFFAOYSA-N,12613.0,This molecule is a fatty acid ester.,CHEMBL3189076,,
+[C][C][=C][C][C@H1][Branch1][Ring2][C][C][=O][C][Ring1][Branch2][Branch1][C][C][C],CC1=CC[C@H](CC=O)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGCGGWYLHSJRFY-SECBINFHSA-N,1252759.0,This molecule is an alpha-campholenaldehyde.,CHEMBL3184714,,
+[O][=C][Branch1][P][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOIIUHRQUVNIDD-UHFFFAOYSA-N,4472.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a beta-amino acid.,CHEMBL1256841,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0,0.0,,,,0.0,,,,1.0,1.0,0.0,ZBBHBTPTTSWHBA-UHFFFAOYSA-N,4474.0,"This molecule is a second generation calcium channel blocker used in the treatment of hypertension and stable angina pectoris. Nicardipene therapy has been associated with a low rate of transient serum enzyme elevations, but has not been linked convincingly to instances of clinically apparent liver injury with jaundice.",CHEMBL1484,,
+[C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1],C(=NC1CCCCC1)=NC1CCCCC1,0.0,0.0,0.0,1.0,1.0,0.0,,,0.0,0.0,1.0,,QOSSAOTZNIDXMA-UHFFFAOYSA-N,10868.0,"This molecule is a white crystalline solid with a heavy sweet odor. (NTP, 1992)",CHEMBL162598,,97272.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0.0,,0.0,,,0.0,0.0,1.0,,,1.0,,SIYLLGKDQZGJHK-UHFFFAOYSA-N,2335.0,This molecule is an alkylbenzene.,CHEMBL1182210,,
+[O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],OCc1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVQVNTPHUGQQHK-UHFFFAOYSA-N,7510.0,"This molecule is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol., This molecule is a natural product found in Nicotiana tabacum and Crocus sativus with data available.",CHEMBL1235535,,
+[O][=C][Branch2][Branch1][C][O][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KUEUWHJGRZKESU-UHFFFAOYSA-N,4476.0,This molecule is an organic molecular entity.,CHEMBL1697762,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][O][C][C][N][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,0.0,1.0,0.0,1.0,0.0,,1.0,,0.0,,,1.0,ZPBWCRDSRKPIDG-UHFFFAOYSA-N,60496.0,"This molecule is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.",CHEMBL1200402,,
+[C][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(C=O)Cc1ccc2c(c1)OCO2,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BOPPSUHPZARXTH-UHFFFAOYSA-N,,,CHEMBL3183457,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCN(CCCC)C(=O)N(CCCC)CCCC,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,SNDGLCYYBKJSOT-UHFFFAOYSA-N,,,CHEMBL3184697,,
+[O][C][O][C][C][O][C][Ring1][=Branch1][O],OC1OCCOC1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLVACWCCJCZITJ-UHFFFAOYSA-N,,,CHEMBL3181831,,
+[C][C][Branch1][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYJIIMFHSZKBDY-UHFFFAOYSA-N,,,CHEMBL3188695,,
+[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C@@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=C],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21,,,,,,,,1.0,,0.0,,,IFCRUOPZJFQFMA-FIACWXRHSA-N,,,CHEMBL3301823,,
+[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,0.0,0.0,0.0,,,0.0,0.0,,0.0,,1.0,,AHJKRLASYNVKDZ-UHFFFAOYSA-N,6294.0,"This molecule appears as a colorless crystalline solid. Insoluble in water and sinks in water. Toxic by inhalation, skin absorption or ingestion. Used as a pesticide.",CHEMBL196590,,118651.0
+[Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,JWBOIMRXGHLCPP-UHFFFAOYSA-N,4211.0,"This molecule is a colorless powder. (NTP, 1992)",CHEMBL1670,,
+[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S],Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MQJKPEGWNLWLTK-UHFFFAOYSA-N,2955.0,"This molecule appears as odorless white or creamy white crystalline powder. Slightly bitter taste. (NTP, 1992)",CHEMBL1043,,
+[C][N][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],CN(C)NC(=O)CCC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOQGZXFMHARMLW-UHFFFAOYSA-N,15331.0,"This molecule appears as odorless white crystals or powder. (NTP, 1992)",CHEMBL2164243,,364412.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,YVGGHNCTFXOJCH-UHFFFAOYSA-N,3036.0,"Odorless colorless solid. Sinks in water. (USCG, 1999)",CHEMBL416898,,
+[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,,UCNVFOCBFJOQAL-UHFFFAOYSA-N,3035.0,"This molecule appears as white crystalline solid or white powder. (NTP, 1992)",CHEMBL363207,,118743.0
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,0.0,0.0,,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,FMGSKLZLMKYGDP-USOAJAOKSA-N,5881.0,"This molecule is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid.",CHEMBL90593,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][N][=C][Branch1][C][C][O][C@@H1][Ring1][=Branch1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch2][C],CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,1.0,0.0,,,1.0,0.0,0.0,,,0.0,0.0,0.0,FBHSPRKOSMHSIF-GRMWVWQJSA-N,189821.0,This molecule is a corticosteroid hormone.,CHEMBL1201891,,
+[O][=C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1],O=C1NC(=O)[C@@H]2CC=CC[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CIFFBTOJCKSRJY-OLQVQODUSA-N,92888.0,This molecule is a member of isoindoles.,CHEMBL3186573,,
+[O][C][C][C][C][C][Branch1][C][O][C][O],OCCCCC(O)CO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZWVMLYRJXORSEP-UHFFFAOYSA-N,7823.0,This molecule is an aliphatic alcohol.,CHEMBL3184716,,
+[N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2],Nc1ccc(O)c(C(=O)O)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBOPZPXVLCULAV-UHFFFAOYSA-N,4075.0,"This molecule appears as odorless white to pinkish crystals or purplish-tan powder. Aqueous solutions acidic (pH approximately 4.1 at 0.8 mg/L water). (NTP, 1992)",CHEMBL704,,
+[C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UZZYXUGECOQHPU-UHFFFAOYSA-M,5121662.0,"This molecule is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate.",,CCCCCCCCOS(=O)(=O)[O-],
+[C][N][C@H1][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][O][C][Branch1][#Branch1][O][C@H1][Ring1][N][Ring1][Branch1][O][C@H1][Branch1][#Branch1][C][Branch1][C][N][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Ring2][Ring1][P][O],CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,GRRNUXAQVGOGFE-UKKLBUEASA-N,20054942.0,"cid is 20054942,compound_name is (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol,cid_paras is 20054942,Molecular_Weight is 527.5,XLogP3 is -6.6,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 6,Exact_Mass is 527.23263824,Monoisotopic_Mass is 527.23263824,Topological_Polar_Surface_Area is 272,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 756,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 14,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Amorphoussolidortanpowder.(NTP,1992),Melting_Point is 320to356°F(decomposes)(NTP,1992),Solubility is Freelysoluble(NTP,1992)",CHEMBL326396,,
+[C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CSMFSDCPJHNZRY-UHFFFAOYSA-M,5003059.0,"This molecule is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.",,CCCCCCCCCCOS(=O)(=O)[O-],
+[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=N][N][=N][N-1][Ring1][Branch1][=C][N][=C][Ring1][S][Ring1][N],Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RHYDWXFLAVMPIA-UHFFFAOYSA-N,,,,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12,
+[N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],Nc1ncnc(Nc2ccccc2)n1,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,YMFGJWGABDOFID-UHFFFAOYSA-N,10832.0,"This molecule is a diamino-1,3,5-triazine.",CHEMBL13589,,4823.0
+[C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][#C][O][P][=Branch1][C][=O][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,BIDNLKIUORFRQP-FKDWWROVSA-M,45266912.0,This molecule is the anion formed by deprotonating fosinopril at the carboxyl proton. It is a conjugate base of a fosinopril.,,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C,
+[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][C][C@@][Ring1][Branch2][Ring1][N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O],C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,,1.0,1.0,,,0.0,,,0.0,KCZCIYZKSLLNNH-FBPKJDBXSA-N,68947.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL2106571,,
+[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C],COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVOUIYUWRXPNKD-UHFFFAOYSA-N,65790.0,This molecule is a member of methoxybenzenes.,CHEMBL1414826,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C@][Ring2][Ring1][C][Ring1][#C][C],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,CMRJPMODSSEAPL-FYQPLNBISA-N,66359.0,This molecule is a steroid ester.,CHEMBL1698011,,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,PRXHANOJNVGVGC-UHFFFAOYSA-N,,,CHEMBL1354007,,249116.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][#N][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,FAIIFDPAEUKBEP-UHFFFAOYSA-N,4494.0,"This molecule is an isopropyl ester, a methyl ester, a nitrile and a dihydropyridine.",CHEMBL517427,,
+[O][=C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][Ring1][#C],O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UUTKICFRNVKFRG-WDSKDSINSA-N,65944.0,This molecule is a peptide.,CHEMBL1488165,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,LBERVHLCXUMDOT-MPZZESAYSA-N,155143.0,This molecule is a steroid ester.,CHEMBL1473654,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N],CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,DRHKJLXJIQTDTD-OAHLLOKOSA-N,129211.0,"This molecule is a selective alpha-1a adrenergic antagonist used in the therapy of benign prostatic hypertrophy. This molecule therapy is associated with a low rate of serum aminotransferase elevations, but clinically apparent acute liver injury due to tamsulosin is very rare.",CHEMBL836,,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O],COc1cccc(OC)c1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MBIZFBDREVRUHY-UHFFFAOYSA-N,15109.0,This molecule is a member of benzenes and a carbonyl compound.,CHEMBL488609,,168149.0
+[C][C][C][C][P][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCP(CCCC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TUQOTMZNTHZOKS-UHFFFAOYSA-N,13831.0,"This molecule is a colorless to yellowish liquid with a strong garlic-like odor. It is insoluble in water. It is liable to heat and ignite spontaneously in air. If involved in a fire phosphine gas, a highly flammable and toxic gas, will evolve. It is irritating to mucous membranes.",CHEMBL3185473,,
+[C][O][C][=C][C][=C][C][=C][Branch2][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch2][Ring2][S][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][N][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Ring2][Ring2][S][=C][Ring2][Branch1][Ring2],COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@@H](C)CCC[C@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,0.0,0.0,0.0,,,,,,,0.0,1.0,,QGWIQIAWOCJRPI-WSCVWKGISA-N,,,CHEMBL2021721,,
+[C][O][/N][=C][Branch2][Ring2][Branch1][/C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GPRBEKHLDVQUJE-VINNURBNSA-M,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1,
+[C][C][O][C][=Branch1][C][=N][C][C][=Branch1][C][=O][O][C][C],CCOC(=N)CC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAKAONRTRWRIJT-UHFFFAOYSA-N,,,CHEMBL3301738,,
+[C][=C][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C@H1][Ring1][P][C][O],C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QDGZDCVAUDNJFG-FXQIFTODSA-N,135398508.0,"This molecule is a guanosine nucleoside analogue used in the treatment of chronic hepatitis B virus (HBV) infection. This molecule therapy can be associated with flares of the underlying hepatitis B during or after therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL713,,
+[C][C@@H1][C][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][N][N][=C][Branch1][Ring1][C][#N][C][#N][C][=C][Ring1][=N],C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,0.0,,,,,0.0,,0.0,0.0,0.0,,1.0,WHXMKTBCFHIYNQ-SECBINFHSA-N,3033825.0,"This molecule is a hydrazone, a pyridazinone and a nitrile. It has a role as a vasodilator agent, an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a cardiotonic drug and an anti-arrhythmia drug.",CHEMBL2051955,,
+[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1,0.0,0.0,1.0,,1.0,0.0,0.0,,1.0,,0.0,0.0,MCGSCOLBFJQGHM-PSASIEDQSA-N,,,CHEMBL2355029,,
+[C][N][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,0.0,0.0,,,,0.0,,,,,,,ZEUITGRIYCTCEM-KRWDZBQOSA-N,60835.0,This molecule is a selective serotonin and norepinephrine reuptake inhibitor widely used as an antidepressant and for neuropathic pain. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.,CHEMBL1175,,
+[C][#C][C][O][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNPHCSSJLHAKSA-UHFFFAOYSA-N,17700.0,This molecule is a diarylmethane.,CHEMBL1872101,,
+[N][C@@H1][Branch1][#Branch1][C][S][C][C][C][O][C][=Branch1][C][=O][O],N[C@@H](CSCCCO)C(=O)O,,,,,,,,0.0,,0.0,,,KINWYTAUPKOPCQ-YFKPBYRVSA-N,134669.0,This molecule is an organic molecular entity.,CHEMBL1555183,,
+[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)C(=O)Cc1ccccc1,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,BTNMPGBKDVTSJY-UHFFFAOYSA-N,997.0,"This molecule is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It is functionally related to a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid.",CHEMBL1162488,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,XAMUDJHXFNRLCY-UHFFFAOYSA-N,17435.0,"This molecule is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.",CHEMBL1476858,,
+[C][C][O][P][=Branch1][C][=O][Branch1][=Branch2][N][=C][S][C][C][S][Ring1][Branch1][O][C][C],CCOP(=O)(N=C1SCCS1)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ILBONRFSLATCRE-UHFFFAOYSA-N,13689.0,"This molecule is a colorless to yellow solid. Used as an insecticide. (EPA, 1998)",,CCOP(=O)(N=C1SCCS1)OCC,
+[O][=C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C],O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,FBVFZWUMDDXLLG-HDICACEKSA-N,115368.0,This molecule is a N-arylpiperazine.,CHEMBL1472975,,
+[O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1].[O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C([O-])C[C@H](O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,0.0,,0.0,1.0,0.0,,0.0,,0.0,,,0.0,HFDLVJPCRXIRGU-DAWIWEENSA-L,,,,O=C([O-])CC(O)CC(O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])CC(O)CC(O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,
+[C][C][=Branch1][C][=O][S][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][Ring2][Ring1][C][=O][C][Branch1][C][C][C],CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FXKFFTMLFPWYFH-RDGPPVDQSA-N,9824131.0,"This molecule is a dual angiotensin-converting enzyme and neutral endopeptidase inhibitor, for the treatment of hypertension and diabetic nephropathy.",CHEMBL3187812,,
+[C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,0.0,,0.0,1.0,1.0,0.0,,1.0,0.0,0.0,1.0,,HMXDWDSNPRNUKI-UHFFFAOYSA-N,9849616.0,This molecule is a member of pyrazoles and a ring assembly.,CHEMBL189676,,
+[Br][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N],Brc1cccc(-c2ccccc2)c1,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,USYQKCQEVBFJRP-UHFFFAOYSA-N,16449.0,"This molecule is a clear yellow viscous liquid. Insoluble in water. (NTP, 1992)",CHEMBL1899525,,
+[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Brc1ccccc1-c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KTADSLDAUJLZGL-UHFFFAOYSA-N,16329.0,"This molecule is a clear liquid. Insoluble in water. (NTP, 1992)",CHEMBL1462584,,
+[C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,,,,,,,,0.0,,0.0,,,KPBZROQVTHLCDU-UHFFFAOYSA-N,153994.0,This molecule is a dihydropyridine.,CHEMBL1237132,,
+[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][Cl],Cc1onc(-c2ccccc2)c1C(=O)Cl,,,,,,,,0.0,,0.0,,,HXEVQMXCHCDPSO-UHFFFAOYSA-N,,,CHEMBL3560398,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][P][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][N],COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,,,,,,,,0.0,,,,,FEJVSJIALLTFRP-LJQANCHMSA-N,177236.0,This molecule is a selective endothelin ETA receptor antagonist. It is being evaluated as a treatment for congestive heart failure and hypertension.,CHEMBL23261,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Cl],CC(Cc1ccccc1)NCCCCl,,,,,,,,0.0,,0.0,,,XXVROGAVTTXONC-UHFFFAOYSA-N,21777.0,This molecule is a member of amphetamines.,CHEMBL2110962,,
+[C][O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1,,,,,,,,,,0.0,,,VPPJLAIAVCUEMN-GFCCVEGCSA-N,219078.0,This molecule is an amino acid derivative with a unique anticonvulsant activity that is used in combination with other agents as therapy of partial onset seizures. This molecule therapy is associated with a low rate of transient serum enzyme elevations and has been linked to rare instances of clinically apparent liver injury.,CHEMBL58323,,
+[Br][C][=C][C][=C][C][=C][Ring1][=Branch1],Brc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QARVLSVVCXYDNA-UHFFFAOYSA-N,7961.0,Mobile clear colorless liquid with a pungent odor. Flash point 124 °F. Denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. A skin irritant.,CHEMBL16068,,5751.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I],CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,,,,,,,,0.0,,0.0,,,UXIGWFXRQKWHHA-UHFFFAOYSA-M,,,,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,
+[O][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N],OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0.0,,0.0,,,,0.0,,,,,1.0,IZEKFCXSFNUWAM-UHFFFAOYSA-N,3108.0,"This molecule is a vasodilator and inhibitor of platelet aggregation that is used to decrease the risk of thromboembolic complications and recurrence of stroke in patients known to have atherosclerotic cerebrovascular disease. This molecule is associated with a low rate of serum enzyme elevations during treatment, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL932,,
+[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TXCGAZHTZHNUAI-UHFFFAOYSA-N,2797.0,"This molecule is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It is functionally related to an isobutyric acid.",CHEMBL683,,9469.0
+[C][C][=C][C][Branch1][P][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][O],Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,0.0,0.0,0.0,,,0.0,0.0,,,,1.0,1.0,JMPFSEBWVLAJKM-UHFFFAOYSA-N,42574.0,"This molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is a nitrile, a member of phenols, an organoiodine compound, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.",CHEMBL12131,,3857.0
+[C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CC=CC(=O)N(CC)c1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DNTGGZPQPQTDQF-UHFFFAOYSA-N,2883.0,"This molecule is a scabicidal and antipruritic agent available as a cream or lotion for topical use only. It is a colorless to slightly yellowish oil, having a faint amine-like odor. It is miscible with alcohol and with methanol.",CHEMBL3183440,,
+[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C],Cc1c(O)c(=O)ccn1C,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TZXKOCQBRNJULO-UHFFFAOYSA-N,2972.0,"This molecule is an oral iron chelating agent used to treat transfusion related, chronic iron overload. This molecule has been linked to a low rate of transient serum aminotransferase elevations during therapy and to rare instances of clinically apparent liver injury.",CHEMBL70927,,
+[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][Ring1][S][C],COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,0.0,,0.0,,,0.0,0.0,,1.0,0.0,,,DJNZZLZKAXGMMC-UHFFFAOYSA-N,,,CHEMBL2392553,,387591.0
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][=C][=C][Ring2][Ring1][N],O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,GLUDVMFRXKAGHO-UHFFFAOYSA-N,,,CHEMBL3186126,,
+[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=N][N][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][O][=N][C][=C][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,0.0,0.0,,,,,1.0,,,,,QOOXCQFWUYVSGU-JWQCQUIFSA-N,,,CHEMBL3186426,,
+[O][=C][Branch1][P][C][C][C][C][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,0.0,0.0,0.0,,,,,,0.0,1.0,,,NHKWRRHZTGQJMT-UHFFFAOYSA-N,,,CHEMBL3182737,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][N][=C][Branch1][O][N][C][C][Branch1][C][C][Branch1][C][C][O][N][=C][Ring1][N][Ring2][Ring1][#Branch2],Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,0.0,,0.0,KOKXXPKAPFSRCR-UHFFFAOYSA-N,,,CHEMBL3301711,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][Cl],CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,,0.0,QULLOTSYPAOTIW-OAHLLOKOSA-N,,,CHEMBL2164761,,364665.0
+[C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][=C][C@@H1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N],CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,,KTAULCNFQYFKTN-HSZRJFAPSA-N,,,CHEMBL3183939,,
+[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(O)Cc1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IUADYGVMSDKSMB-UHFFFAOYSA-N,,,CHEMBL3187810,,
+[C][C][Branch1][C][C][S][C][Branch1][C][C][Branch1][C][C][S][C][Branch1][C][C][Branch1][C][C][S][Ring1][O],CC1(C)SC(C)(C)SC(C)(C)S1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBNWHQAWKFYFKI-UHFFFAOYSA-N,13233.0,This molecule is a dithioketal.,CHEMBL3187896,,
+[C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,JKRWZLOCPLZZEI-UHFFFAOYSA-N,7007.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3183831,,
+[C][/C][=C][\C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][O][=C][Ring1][#Branch2],C/C=C\c1ccc(OCC)c(O)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RADIRXJQODWKGQ-HYXAFXHYSA-N,5354280.0,This molecule is an aromatic ether.,CHEMBL3187147,,
+[C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][Branch1][O][C][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][N][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][P][C],CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,0.0,,0.0,1.0,0.0,,,,,,1.0,,HKVAMNSJSFKALM-DHGBBOBXSA-N,,,,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,
+[O][=C][Branch1][C][O][C][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O],O=C(O)CSCC(=O)NC1CCSC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGFORSXNKQLDNO-UHFFFAOYSA-N,65632.0,This molecule is a N-acyl-amino acid.,CHEMBL1697744,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][Ring2][C][C][C][C][N][Ring1][Branch2][C][C@H1][Branch1][C][C][Cl][O][C@@H1][Ring2][Ring1][Branch2][S][C],CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OYSKUZDIHNKWLV-PRUAPSLNSA-N,16052039.0,This molecule is a S-glycosyl compound.,CHEMBL1201289,,
+[C][C][Branch1][C][C][=C][C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1],CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,OLOOJGVNMBJLLR-UHFFFAOYSA-N,10212.0,"This molecule is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite.",CHEMBL453805,,167976.0
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=C][Ring1][P],CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,ZVXBAHLOGZCFTP-UHFFFAOYSA-N,8395.0,This molecule is an organic molecular entity.,CHEMBL1349073,,
+[N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O],NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,,,,,,,,0.0,,0.0,,,SKKLOUVUUNMCJE-FQSMHNGLSA-N,439318.0,This molecule is a member of kanamycins. It is a conjugate base of a kanamycin B(5+).,CHEMBL176,,
+[N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=N][N],N=C(N)NCCCCNC(=N)N,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,HGMDNMBBCKDWTQ-UHFFFAOYSA-N,2227.0,"This molecule is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.",CHEMBL102740,,60774.0
+[C][C][N][Branch1][Ring1][C][C][N][Branch1][C][O][N][=O].[C][C][N][C][C],CCN(CC)N(O)N=O.CCNCC,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,LBJLVZKEUWCGIA-UHFFFAOYSA-N,,,CHEMBL1435319,,
+[O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O],O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSLZVSRJTYRBFB-DUHBMQHGSA-N,3037582.0,This molecule is a hexaric acid resulting from formal oxidative ring cleavage of galactose. It has a role as a human metabolite. It is a conjugate acid of a galactarate(1-) and a galactaric acid anion.,CHEMBL1232958,,
+[C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O],COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,0.0,,1.0,0.0,0.0,,,,1.0,,1.0,1.0,YVCVYCSAAZQOJI-JHQYFNNDSA-N,122797.0,"This molecule is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.",CHEMBL31929,,
+[C][N+1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N],C[n+]1ccn(Cc2ccccc2)c1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,COSSPXYCRNRXRX-UHFFFAOYSA-N,10560336.0,"cid is 10560336,compound_name is 1-Benzyl-3-methylimidazolium,cid_paras is 10560336,Molecular_Weight is 173.23,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 2,Exact_Mass is 173.107873423,Monoisotopic_Mass is 173.107873423,Topological_Polar_Surface_Area is 8.8,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 1,Complexity is 152,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1182353,,
+[C][=C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],C=CCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WWVMHGUBIOZASN-UHFFFAOYSA-N,,,CHEMBL3306823,,
+[C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,,,,,,0.0,,,,,LAGQNGWYNLUQRI-UHFFFAOYSA-N,,,CHEMBL561679,,
+[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,,0.0,RZEKVGVHFLEQIL-UHFFFAOYSA-N,2662.0,"This molecule is a nonsteroidal antiinflammatory drug (NSAID) with selectively for inhibition of cycloxgenase-2 (Cox-2), which is widely used in the therapy of arthritis. This molecule has been linked to rare instances of idiosyncratic drug induced liver disease.",CHEMBL118,,
+[C][O][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1],CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,JFPVXVDWJQMJEE-QMTHXVAHSA-N,,,CHEMBL1620506,,
+[C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUZZWVXGSFPDMH-UHFFFAOYSA-N,8892.0,"This molecule appears as a white crystalline solid or colorless to light yellow solution with an unpleasant odor. Insoluble to slightly soluble in water and less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make perfumes.",CHEMBL14184,,4829.0
+[O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNLRTRBMVRJNCN-UHFFFAOYSA-N,196.0,This molecule is a white crystalline solid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. It is used to make plastics and foams and for other uses.,CHEMBL1157,,
+[C][C][C][C][C][C][=O],CCCCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JARKCYVAAOWBJS-UHFFFAOYSA-N,6184.0,"This molecule appears as a clear colorless liquid with a pungent odor. Flash point 90 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Chaenomeles speciosa, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. This molecule is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. This molecule is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A cardboard-like off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (A7871, A7872).",CHEMBL280331,,
+[C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCC/C=C/CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SECPZKHBENQXJG-BQYQJAHWSA-N,5282745.0,"This molecule is a straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is a monounsaturated fatty acid and a long-chain fatty acid.",CHEMBL3182018,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,IPCSVZSSVZVIGE-UHFFFAOYSA-N,985.0,"This molecule is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate.",CHEMBL82293,,
+[O][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DOJXGHGHTWFZHK-UHFFFAOYSA-N,8303.0,This molecule appears as a yellow-colored liquid. Slightly soluble in water and denser than water. Vapors are much heavier than air. Irritates skin and eyes. May be toxic by ingestion or inhalation. Used to make other chemicals.,CHEMBL3182582,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MNWFXJYAOYHMED-UHFFFAOYSA-N,8094.0,"This molecule appears as a colorless liquid with a pungent odor. Less dense than water and poorly soluble in water. Hence floats on water. Very corrosive. Contact may likely burn skin, eyes, and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Flash point near 200 °F.",CHEMBL320358,,
+[C][C][C][C][=Branch1][C][=O][C][C],CCCC(=O)CC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PFCHFHIRKBAQGU-UHFFFAOYSA-N,11509.0,"This molecule is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane., This molecule is a natural product found in Coffea arabica, Monascus purpureus, and Homo sapiens with data available.",CHEMBL3184187,,
+[C][C][Branch1][C][C][C][#N],CC(C)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,LRDFRRGEGBBSRN-UHFFFAOYSA-N,6559.0,"This molecule appears as a clear colorless liquid. Flash point 47 °F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion., This molecule is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.",CHEMBL1492874,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CCOC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TWLLPUMZVVGILS-UHFFFAOYSA-N,6877.0,"This molecule is a colorless liquid with a fruity odor. Insoluble in water. (NTP, 1992)",CHEMBL1332922,,
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCNc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OJGMBLNIHDZDGS-UHFFFAOYSA-N,7670.0,"This molecule appears as a dark liquid with an aromatic odor. Insoluble in water. Density 0.963 g / cm3. Toxic by skin absorption and inhalation of vapors. Evolves toxic fumes during combustion. Flash point 185 °F., This molecule is a member of benzenes., This molecule is a natural product found in Camellia sinensis with data available.",CHEMBL455541,,
+[N][C][=N][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][NH1][Ring1][#C],Nc1nc2c(ncn2COCCO)c(=O)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MKUXAQIIEYXACX-UHFFFAOYSA-N,135398513.0,This molecule is a nucleoside analogue and antiviral agent used in therapy of herpes and varicella-zoster virus infections. This molecule has not been associated with clinically apparent liver injury.,CHEMBL184,,
+[N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2[nH]cnc12,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,PWACSDKDOHSSQD-IUTFFREVSA-N,5284514.0,This molecule is a second generation antihistamine that is used for the treatment of allergic rhinitis. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL1224,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OIRDTQYFTABQOQ-KQYNXXCUSA-N,60961.0,"This molecule is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It is functionally related to an adenine.",CHEMBL477,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O],Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,5957.0,"This molecule is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has a role as a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an This molecule(3-).",CHEMBL14249,,
+[N][#C][C][=C][C][=C][Branch1][=C][C][C][C][C][C][=C][N][=C][N][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][#C],N#Cc1ccc(C2CCCc3cncn32)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CLPFFLWZZBQMAO-UHFFFAOYSA-N,59693.0,This molecule is an imidazopyridine.,CHEMBL9298,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][O][N][=N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][N],CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1,0.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,FLTYACUMGDVPLP-UHFFFAOYSA-M,,,,CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1,
+[C][C][N+1][=Branch1][C][=O][O-1],CC[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MCSAJNNLRCFZED-UHFFFAOYSA-N,6587.0,"This molecule appears as a colorless oily liquid with a pleasant odor. Flash point of 82 °F. Decomposes above 350 °F. Density 1.052 g / cm3. Vapors much heavier than air. and insoluble in water. Vapors may irritate skin, eyes and mucous membranes. Produces toxic oxides of nitrogen during combustion. Used as a propellant and as a solvent.",CHEMBL15625,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(O)c1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OTLNPYWUJOZPPA-UHFFFAOYSA-N,6108.0,"This molecule appears as odorless pale yellow crystals. (NTP, 1992)",CHEMBL101263,,57775.0
+[C][C][C][C][N+1][=Branch1][C][=O][O-1],CCCC[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NALZTFARIYUCBY-UHFFFAOYSA-N,12302.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1448549,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=[N+]([O-])c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LQNUZADURLCDLV-UHFFFAOYSA-N,7416.0,"This molecule is an industrial chemical. It is an oily yellow liquid with an almond-like odor. It dissolves only slightly in water and will evaporate to air. It is produced in large quantities for use in industry. Most of the nitrobenzene produced in the United States is used to manufacture a chemical called aniline. This molecule is also used to produce lubricating oils such as those used in motors and machinery. A small amount of nitrobenzene is used in the manufacture of dyes, drugs, pesticides, and synthetic rubber., This molecule appears as a pale yellow to dark brown liquid. Flash point 190 °F. Very slightly soluble in water. Toxic by inhalation and by skin absorption. Combustion give toxic oxides of nitrogen. Density 10.0 lb /gal., This molecule is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene., This molecule is used to manufacture aniline. Acute (short-term) and chronic (long-term) inhalation, oral, and dermal exposure of humans to nitrobenzene result in effects on the blood (i.e., methemoglobinemia). At low nitrobenzene concentrations, symptoms include fatigue, weakness, dyspnea, headache, and dizziness. At higher concentrations, depressed respiration, bluish-gray skin, disturbed vision, and coma may occur. No information is available on the reproductive, developmental, or carcinogenic effects of nitrobenzene in humans. Animal studies indicate that inhalation exposure to nitrobenzene does not result in developmental effects, while reproductive effects, such as a decrease in fertility, reduced testicular weights, and decreased sperm production, have been noted. EPA has classified nitrobenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is a yellowish, oily, aromatic nitro-compound with an almond-like odor that emits toxic fumes of nitrogen oxides upon combustion. This molecule is primarily used in the manufacture of aniline, but is also used in the manufacture of lubricating oils, dyes, drugs, pesticides, and synthetic rubber. Exposure to nitrobenzene irritates the skin, eyes and respiratory tract and can result in methemoglobinemia causing fatigue, dyspnea, dizziness, disturbed vision, shortness of breath, collapse and even death. This molecule also damages the liver, spleen, kidneys and central nervous system. This substance is a possible mutagen and is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is consumed in the production of aniline, which is a precursor to rubber chemicals, pesticides, dyes, explosives, and pharmaceuticals. Nitrobenzene is an organic compound with the chemical formula C6H5NO2. It is a water-insoluble pale yellow oil with an almond-like odor. It freezes to give greenish-yellow crystals. It is produced on a large scale from benzene as a precursor to aniline. In the laboratory, it is occasionally used as a solvent, especially for electrophilic reagents. Nitrobenzene is prepared by nitration of benzene with a mixture of concentrated sulfuric acid, water, and nitric acid. This mixture is sometimes called 'mixed acid.' The production of nitrobenzene is one of the most dangerous processes conducted in the chemical industry because of the exothermicity of the reaction ( delta H = 117 kJ/mol).",CHEMBL15750,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc2[nH]cnc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,XPAZGLFMMUODDK-UHFFFAOYSA-N,7195.0,"This molecule is an off-white to pale yellow fluffy powder. (NTP, 1992)",CHEMBL164921,,98476.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],COc1ccccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFBYEGUGFPZCNF-UHFFFAOYSA-N,7048.0,This molecule is a member of the class of This molecules that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.,CHEMBL166415,,98580.0
+[C][N][C][=Branch1][C][=O][O][/N][=C][/C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=O],CNC(=O)O/N=C/C(C)(C)S(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BXPMAGSOWXBZHS-WEVVVXLNSA-N,9568700.0,"This molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",CHEMBL1533560,,295196.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2],O=[N+]([O-])c1ccc2c3c(cccc13)CC2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,CUARLQDWYSRQDF-UHFFFAOYSA-N,11769.0,"This molecule is a yellow powder. (NTP, 1992)",CHEMBL423081,,
+[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],Nc1ccc([N+](=O)[O-])cc1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TYMLOMAKGOJONV-UHFFFAOYSA-N,7475.0,"This molecule is a yellow solid with a mild odor. Sinks in water. (USCG, 1999)",CHEMBL14282,,
+[C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C][C],Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YFGYUFNIOHWBOB-UHFFFAOYSA-N,31645.0,"This molecule is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It is functionally related to a dimethylcarbamic acid.",CHEMBL1870931,,
+[C][C][C][C][C][=C][C][=C][NH1][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][Ring1][#Branch2][=C][Ring1][=C],CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,1.0,,1.0,,1.0,,0.0,,1.0,,1.0,1.0,YRWLZFXJFBZBEY-UHFFFAOYSA-N,26596.0,"Crystals or fine white powder. (NTP, 1992)",CHEMBL528271,,191710.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,FLNXBVJLPJNOSI-UHFFFAOYSA-N,2805.0,This molecule is a diarylmethane.,CHEMBL415087,,
+[N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O],NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,,,,,,,,0.0,,0.0,,,BNQDCRGUHNALGH-UHFFFAOYSA-N,2327.0,"This molecule is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. This molecule has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+).",CHEMBL1096979,,
+[C][=C][C][N@@+1][C][C][C@@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C@H1][C][C@H1][C@@][Branch2][Ring1][C][C][C][N@@+1][Ring1][Branch1][Branch1][Ring2][C][C][=C][C][/C][Ring1][N][=C][/C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][C@@H1][Ring2][Ring2][Branch1][Ring2][Ring2][Branch2][/C][=Branch1][Ring2][=C][\C][O][C][Ring2][Ring2][=N][C@H1][Ring2][Ring2][Ring2][Ring2][Ring2][O][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][#C],C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MUQUYTSLDVKIOF-BBMNSBIFSA-N,,,,C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69,
+[C][C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C],CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KLPWJLBORRMFGK-UHFFFAOYSA-N,23897.0,"This molecule is a conventional antipsychotic agent used in the therapy of schizophrenia. This molecule therapy is commonly associated with minor serum aminotransferase elevations but has rarely been linked to cases of clinically apparent acute liver injury., This molecule is a member of indoles., An indole derivative effective in schizophrenia and other psychoses and possibly useful in the treatment of the aggressive type of undersocialized conduct disorder. Molindone has much lower affinity for D2 receptors than most antipsychotic agents and has a relatively low affinity for D1 receptors. It has only low to moderate affinity for cholinergic and alpha-adrenergic receptors. Some electrophysiologic data from animals indicate that molindone has certain characteristics that resemble those of clozapine. (From AMA Drug Evaluations Annual, 1994, p283), This molecule is a Typical Antipsychotic.",CHEMBL460,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1],CCN(CC)c1cc(C)nc2ncnn12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GSNOZLZNQMLSKJ-UHFFFAOYSA-N,5531.0,This molecule is a member of triazolopyrimidines.,CHEMBL132767,,
+[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LSLYOANBFKQKPT-UHFFFAOYSA-N,3343.0,"This molecule is a member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a sympathomimetic agent, a beta-adrenergic agonist and a tocolytic agent. It is a secondary amino compound, a secondary alcohol and a member of resorcinols.",CHEMBL32800,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1],CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,0.0,0.0,,1.0,,0.0,,,0.0,,,,QTYCMDBMOLSEAM-UHFFFAOYSA-N,86211.0,"This molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide.",CHEMBL3185422,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][=Branch2],CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XRHGWAGWAHHFLF-UHFFFAOYSA-N,39223.0,This molecule is an organic thiophosphate.,CHEMBL1879142,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VWGAYSCWLXQJBQ-UHFFFAOYSA-M,23579922.0,"cid is 23579922,compound_name is N'-(5-iodo-2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidate,cid_paras is 23579922,Molecular_Weight is 506.25,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 7,Exact_Mass is 505.96313,Monoisotopic_Mass is 505.96313,Topological_Polar_Surface_Area is 164,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is -1,Complexity is 657.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1,
+[I][I],II,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,PNDPGZBMCMUPRI-UHFFFAOYSA-N,807.0,"This molecule is a naturally occurring element found in sea water and in certain rocks and sediments. There are non radioactive and radioactive forms of iodine. This molecule is used as a disinfectant for cleaning surfaces and storage containers and is used in skin soaps and bandages, and for purifying water. This molecule is also added to some table salt to ensure that all people in the United States have enough iodine in their diet. Most radioactive iodine is manmade. It is used in medical tests and to treat certain diseases. Most radioactive forms of iodine change very quickly (seconds to days) to stable elements that are not radioactive. However, 129I (read as iodine 129) changes very slowly (over millions of years).",CHEMBL1201225,,
+[O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br],Oc1c(Br)cc(Br)cc1Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,BSWWXRFVMJHFBN-UHFFFAOYSA-N,1483.0,"Soft, long, white crystals with a bromine odor. (NTP, 1992)",CHEMBL220087,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCOC(=O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GYCKQBWUSACYIF-UHFFFAOYSA-N,8365.0,This molecule is a hydroxybenzoic acid.,CHEMBL2251610,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(Oc1ccccc1)c1ccccc1O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,ZQBAKBUEJOMQEX-UHFFFAOYSA-N,8361.0,"This molecule is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a member of salicylates. It is functionally related to a salicylic acid.",CHEMBL1339216,,
+[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C],CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MQIUGAXCHLFZKX-UHFFFAOYSA-N,8346.0,"This molecule is a colorless, odorless, oily liquid that doesn't evaporate easily. It is a man-made substance used to keep plastics soft or more flexible. This type of plastic can be used for medical tubing and blood storage bags, wire and cables, carpetback coating, floor tile, and adhesives. It is also used in cosmetics and pesticides.",CHEMBL1409747,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2],CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XDNBJTQLKCIJBV-UHFFFAOYSA-N,8292.0,"This molecule appears as oily yellow or brown liquid. Used as an insecticide, nematocide and mosquito larvicide. (EPA, 1998)",CHEMBL3186021,,
+[O][=P][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,XZZNDPSIHUTMOC-UHFFFAOYSA-N,8289.0,"These molecules are human-made chemicals added to consumer and industrial products for the purpose of reducing flammability. These molecules are composed of a group of chemicals with similar properties but slightly different structures. Phosphate esters are typically liquids at room temperature; however, some are solids.",CHEMBL454511,,
+[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2].[Na+1],Cc1ccc(S(=O)(=O)[O-])cc1.[Na+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVCGISUBCHHTDD-UHFFFAOYSA-M,3720192.0,"cid is 3720192,compound_name is Sodium p-toluenesulfonate,cid_paras is 3720192,Molecular_Weight is 194.19,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 194.00135954,Monoisotopic_Mass is 194.00135954,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 211,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid;DryPowder,Color/Form is ORTHORHOMBICPLATES,Solubility is VERYSOLINWATER",CHEMBL3186382,,
+[C][C][C][=C-1][C][=C][Ring1][Branch1].[C-1][#O+1].[C-1][#O+1].[C-1][#O+1].[Mn+1],CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YASXMYPVVIIRQH-UHFFFAOYSA-N,,,,CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+],
+[O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N],O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QMGVPVSNSZLJIA-FVWCLLPLSA-N,441071.0,"This molecule appears as colorless, transparent crystals or white crystalline powder. Has no odor. Used for destroying rodents and predatory animals and for trapping fur-bearing animals. (EPA, 1998)",CHEMBL227934,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AXOIZCJOOAYSMI-UHFFFAOYSA-N,5314.0,"This molecule is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.",CHEMBL703,,
+[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],O=C(O)CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KDYFGRWQOYBRFD-UHFFFAOYSA-N,1110.0,"This molecule appears as white crystals or shiny white odorless crystalline powder. pH of 0.1 molar solution: 2.7. Very acid taste. (NTP, 1992)",CHEMBL576,,
+[C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][N][=Branch1][C][=O][=O],CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,FKENQMMABCRJMK-RITPCOANSA-N,130313.0,This molecule is a member of penicillanic acids.,CHEMBL403,,
+[C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1],COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZORFUFYDOWNEF-UHFFFAOYSA-N,5323.0,"This molecule is a sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, an antimicrobial agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline, an aromatic ether and a sulfonamide antibiotic. It is functionally related to a sulfanilamide.",CHEMBL62193,,
+[C][C][N][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=O],CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,,,,,,,,,,0.0,,,SIBQAECNSSQUOD-UHFFFAOYSA-N,5322.0,"This molecule is a member of benzenes and a sulfonamide., This molecule is a short-acting sulfonamide. The sulfonamides are synthetic bacteriostatic antibiotics with a wide spectrum against most gram-positive and many gram-negative organisms. However, many strains of an individual species may be resistant. Sulfonamides inhibit multiplication of bacteria by acting as competitive inhibitors of p-aminobenzoic acid in the folic acid metabolism cycle. Bacterial sensitivity is the same for the various sulfonamides, and resistance to one sulfonamide indicates resistance to all. Most sulfonamides are readily absorbed orally. However, parenteral administration is difficult, since the soluble sulfonamide salts are highly alkaline and irritating to the tissues. The sulfonamides are widely distributed throughout all tissues. High levels are achieved in pleural, peritoneal, synovial, and ocular fluids. Although these drugs are no longer used to treat meningitis, CSF levels are high in meningeal infections.  This molecule is a competitive inhibitor of the enzyme dihydropteroate synthetase. It inhibits bacterial synthesis of of dihydrofolic acid by preventing the condensation of the pteridine with para-aminobenzoic acid (PABA), a substrate of the enzyme dihydropteroate synthetase. The inhibited reaction is necessary in these organisms for the synthesis of folic acid., This molecule is a short-acting, broad-spectrum sulfonamide and a synthetic analog of para-aminobenzoic acid (PABA) with bacteriostatic property. This molecule competes with PABA for the bacterial enzyme dihydropteroate synthase, thereby preventing the incorporation of PABA into dihydrofolic acid, the immediate precursor of folic acid. This leads to an inhibition of bacterial folic acid synthesis and de novo synthesis of purines and pyrimidines, ultimately resulting in cell growth arrest and cell death.",CHEMBL1201056,,
+[N][=C][Branch1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],N=C(N)NS(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BRBKOPJOKNSWSG-UHFFFAOYSA-N,5324.0,This molecule is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.,CHEMBL338802,,
+[C][O][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C],COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PJSFRIWCGOHTNF-UHFFFAOYSA-N,17134.0,This molecule is a sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has a role as an antibacterial drug and an antimalarial. It is a sulfonamide and a member of pyrimidines.,CHEMBL1539,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][S],CCCCC(CC)COC(=O)CS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OWHSTLLOZWTNTQ-UHFFFAOYSA-N,,,CHEMBL1869371,,
+[C][=C][C][=Branch1][C][=O][O-1],C=CC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,NIXOWILDQLNWCW-UHFFFAOYSA-M,25188.0,This molecule is a monocarboxylic acid anion. It has a role as a human metabolite. It is a conjugate base of an acrylic acid.,,C=CC(=O)[O-],
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAXXETNIOYFMLW-GYSYKLTISA-N,,,CHEMBL3183838,,
+[C][=C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C],C=CC[N+](C)(C)CC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIOJGTBNHQAVBO-UHFFFAOYSA-N,,,CHEMBL3306820,,
+[C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][C@@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C],CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,,,FYQGBXGJFWXIPP-OJROSNHMSA-N,5282198.0,This molecule is a hydroprene. It is an enantiomer of a (R)-hydroprene.,CHEMBL3184228,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C],COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,1.0,,0.0,NFGXHKASABOEEW-GYMWBFJFSA-N,1711973.0,This molecule is a methoprene. It is an enantiomer of a (R)-methoprene.,CHEMBL1875086,,
+[C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][Cl],CCCCCCCCS(=O)(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WIVNTNLDTMNDNO-UHFFFAOYSA-N,,,CHEMBL3184616,,
+[C][N][N][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][N][Ring1][Branch2][C][Ring1][N][=O],Cn1nnc2c(C(N)=O)ncn2c1=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPEGJWRSRHCHSN-UHFFFAOYSA-N,5394.0,This molecule is an orally administered alkylating agent used largely in the therapy of malignant brain tumors including glioblastoma and astrocytoma. This molecule has been associated with a low rate of serum enzyme elevations during treatment and with rare instances of clinically apparent cholestatic liver injury.,CHEMBL810,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C([O-])C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNJBWRMUSHSURL-UHFFFAOYSA-M,119236.0,This molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It is functionally related to an acetate. It is a conjugate base of a trichloroacetic acid.,,O=C([O-])C(Cl)(Cl)Cl,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C][Ring1][P][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,,GOLXNESZZPUPJE-UHFFFAOYSA-N,9907412.0,"This molecule is a butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has a role as an insecticide. It is functionally related to a 1,3,5-trimethylbenzene and a 3,3-dimethylbutyric acid.",CHEMBL2227838,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Ring1][=C][C][C][C][C][C][Ring1][=Branch1],CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,0.0,,,,1.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,OYNVHVAEOLJJPV-UHFFFAOYSA-N,22833506.0,"This molecule is a foliar applied acaricide active against a range of mites on fruit and nuts with selective, non-systemic action and disruption of mite development.",CHEMBL1894707,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][Ring1][Ring1],CCCCCCCCCCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MPGABYXKKCLIRW-UHFFFAOYSA-N,17858.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL3183029,,
+[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O],CCC(CC)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OXQGTIUCKGYOAA-UHFFFAOYSA-N,6915.0,This molecule is a branched-chain fatty acid.,CHEMBL184290,,
+[C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N+1][=Branch1][C][=O][O-1],CCC(CO)(CO)[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YADISKICBOYXFS-UHFFFAOYSA-N,,,CHEMBL3185030,,
+[C][C][C][Branch1][Ring1][C][C][C][O],CCC(CC)CO,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZYRSLHNPKPEFV-UHFFFAOYSA-N,7358.0,Flash point of 137 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air. Used as a solvent and in the manufacture of pharmaceuticals.,CHEMBL3181836,,
+[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Cl],Cc1cc(Br)ccc1NC(=O)CCl,0.0,,1.0,,,0.0,,1.0,,1.0,,1.0,AKNLFHJQVCPHHO-UHFFFAOYSA-N,,,CHEMBL3182115,,
+[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],C=C(C)[C@@H]1CC=C(C)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULDHMXUKGWMISQ-SECBINFHSA-N,439570.0,This molecule is a carvone having (R) configuration. It is an enantiomer of a (+)-carvone.,CHEMBL2229268,,
+[O][=C][Branch1][Ring1][C][Cl][N][C][O],O=C(CCl)NCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TXNSZCSYBXHETP-UHFFFAOYSA-N,,,CHEMBL3184823,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MDFXJBQEWLCGHP-RQZCQDPDSA-N,25961.0,"This molecule is a hydrazone derivative of isoniazid, used in the treatment and prophylaxis of tuberculosis.",CHEMBL1590674,,309532.0
+[N][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C@H1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][N][=C][Branch1][C][N][N][Ring1][Branch2][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][/N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][Ring2][Ring2][Branch1][=O],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GXFAIFRPOKBQRV-GHXCTMGLSA-N,3037981.0,This molecule is a peptide.,CHEMBL3085436,,
+[O][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,UBAJTZKNDCEGKL-UHFFFAOYSA-N,72098.0,This molecule is a member of phenothiazines.,CHEMBL1512949,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2],O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,MMDWBZHWHFGVHF-UHFFFAOYSA-N,14895.0,This molecule is a sulfonamide.,CHEMBL2104289,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DIDYGLSKVUKRRP-UHFFFAOYSA-N,,,CHEMBL26505,,10538.0
+[O][C][Branch1][O][C][#C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LWPXJPFOEPMIRG-UHFFFAOYSA-N,68943.0,This molecule is a diarylmethane.,CHEMBL1442660,,
+[O][=C][N][C][=Branch1][C][=O][C@H1][C@@H1][Ring1][=Branch1][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1],O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GPIUUMROPXDNRH-RNGGSSJXSA-N,,,CHEMBL1972318,O=C1NC(=O)C2C3C=CC(C3)C12,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCOC(=O)c1ccc(N)cc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBFQYHKHPBMJJV-UHFFFAOYSA-N,,,CHEMBL2107010,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCOC(=O)c1cncn1C(C)c1ccccc1,,,,,,,,0.0,,0.0,,,LKGPZAQFNYKISK-UHFFFAOYSA-N,65591.0,"CID is 65591,compound_name is Propoxate,cid_paras is 65591,Molecular_Weight is 258.32,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 258.136827821,Monoisotopic_Mass is 258.136827821,Topological_Polar_Surface_Area is 44.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 290.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2106518,,
+[S][C][C][C][C][C][C][C][C][S],SCCCCCCCCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PGTWZHXOSWQKCY-UHFFFAOYSA-N,14493.0,This molecule is an alkanethiol.,CHEMBL3188161,,
+[C][#C][C][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C],C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,1.0,0.0,1.0,1.0,1.0,,1.0,0.0,0.0,,0.0,WWYNJERNGUHSAO-CULCCENASA-N,,,CHEMBL2107797,,359317.0
+[C][=C][S][C][Branch1][#Branch2][S][S][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][N],c1csc(SSc2cccs2)c1,0.0,0.0,0.0,,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,YOLFWWMPGNMXFI-UHFFFAOYSA-N,,,CHEMBL3185770,,406501.0
+[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring1][#C],Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,,,,,,,,0.0,,0.0,,,SRIOCKJKFXAKHK-UHFFFAOYSA-N,71750.0,This molecule has been used in trials studying the treatment of Neoplasms.,CHEMBL114283,,
+[C][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=N][O][C],COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC,,,,,,,,0.0,,0.0,,,YEVQOPOKMKTXMD-UHFFFAOYSA-N,,,CHEMBL3561365,,
+[C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N],CC(=O)N1CCN(c2ccc(O)cc2)CC1,,,,,,,,1.0,,0.0,,,AGVNLFCRZULMKK-UHFFFAOYSA-N,,,CHEMBL202608,,
+[C][C][C][=C][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N],CCc1ccc(C2CCNCC2)cc1,,,,,,,,0.0,,0.0,,,NDPOGPAZKKPOPV-UHFFFAOYSA-N,,,CHEMBL2106188,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][C][C][Branch1][C][O][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1],COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,,,,,,,,0.0,,0.0,,,KSQCNASWXSCJTD-UHFFFAOYSA-N,,,CHEMBL101284,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S],CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1,,,,,,,,0.0,,0.0,,,YFKDCGWIINMRQY-UHFFFAOYSA-M,,,,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1,
+[C][N][C][C][N][Branch1][C][N][C][C][Ring1][#Branch1],CN1CCN(N)CC1,,,,,,,,0.0,,0.0,,,RJWLLQWLBMJCFD-UHFFFAOYSA-N,,,CHEMBL3560514,,
+[N][C][=N][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][F][C][=C][Ring1][S][I],Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,,,,,,,,0.0,,0.0,,,GIMSJJHKKXRFGV-BYPJNBLXSA-N,50312.0,This molecule has been used in trials studying the treatment of HIV Infections and Cytomegalovirus Infections.,CHEMBL272557,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(=O)OC(C)C,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JMMWKPVZQRWMSS-UHFFFAOYSA-N,7915.0,"This molecule appears as a clear colorless liquid. Flash point 40 °F. Vapors are heavier than air. Contact with the material may irritate skin, eyes or mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used as a solvent., This molecule is a natural product found in Solanum lycopersicum and Nicotiana tabacum with data available.",CHEMBL1608674,,
+[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C],C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KEVYVLWNCKMXJX-UHFFFAOYSA-N,10453.0,"This molecule is a natural product found in Chromolaena odorata, Lonicera japonica, and other organisms with data available.",CHEMBL453797,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C],CCCCCCCCCCCCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SFBHPFQSSDCYSL-UHFFFAOYSA-N,8211.0,"This molecule appears as a light yellow liquid with a fishlike odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.",CHEMBL1886777,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HLZKNKRTKFSKGZ-UHFFFAOYSA-N,8209.0,"This molecule is a colorless thick liquid (heated) with a faint alcohol odor. Solidifies and floats on water. (USCG, 1999)",CHEMBL24022,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C],CCCCCCCCCCCCCCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NHLUVTZJQOJKCC-UHFFFAOYSA-N,16221.0,"This molecule appears as a clear yellow colored liquid with a fishlike odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.",CHEMBL1877748,,
+[O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,UWHCKJMYHZGTIT-UHFFFAOYSA-N,8200.0,"This molecule is a colorless to straw-colored liquid with a mild odor. Sinks and mixes with water. (USCG, 1999)",CHEMBL1235254,,
+[C][C][C][C][C][C][O][C][C][O][C][C][O],CCCCCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GZMAAYIALGURDQ-UHFFFAOYSA-N,8199.0,"This molecule is a water-white liquid. (USCG, 1999)",CHEMBL2131110,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C],CC(C)CC(C)CC(O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LFEHSRSSAGQWNI-UHFFFAOYSA-N,,,CHEMBL3182329,,
+[O][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],OCCN1CCN(CCO)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VARKIGWTYBUWNT-UHFFFAOYSA-N,,,CHEMBL118235,,
+[C][C][C][C][C][C][Branch1][Ring1][C][=O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCC(C=O)=Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMKKIXGYKWDQSV-UHFFFAOYSA-N,31209.0,This molecule is a natural product found in Mangifera indica with data available.,CHEMBL3183519,,
+[O][=C][C][C][C][C][Ring1][Branch1],O=C1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGTOWKSIORTVQH-UHFFFAOYSA-N,8452.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 87 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and Solanum lycopersicum with data available.",CHEMBL18620,,6912.0
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCc1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SESFRYSPDFLNCH-UHFFFAOYSA-N,2345.0,"This molecule is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It is functionally related to a benzoic acid.",CHEMBL1239,,
+[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],COc1ccc(C)cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGNMURXRPLMVJI-UHFFFAOYSA-N,,,CHEMBL3188546,,
+[C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O],CCC(N)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IOAOAKDONABGPZ-UHFFFAOYSA-N,,,CHEMBL119482,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HYIMSNHJOBLJNT-UHFFFAOYSA-N,4485.0,"This molecule appears as odorless yellow crystals or powder. Tasteless. (NTP, 1992)",CHEMBL193,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][O][O],O=C1c2ccccc2C(=O)C1(O)O,0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,1.0,1.0,FEMOMIGRRWSMCU-UHFFFAOYSA-N,10236.0,"This molecule appears as white to light yellow crystals or powder. Becomes anhydrous with reddening at 257-266 °F. (NTP, 1992)",CHEMBL1221925,,227738.0
+[O][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C(Cl)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PVFOMCVHYWHZJE-UHFFFAOYSA-N,6420.0,"This molecule appears as a colorless volatile liquid with a strong odor. Denser than water. Contact severely irritates skin, eyes and mucous membranes. May be very toxic by ingestion and inhalation. May be combustible.",CHEMBL3186657,,
+[C][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C@H1][/C][=Branch1][Branch2][=C][/C][=Branch1][C][=O][O][C][C][C@H1][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][Branch2][Ring2][O][C][C@@H1][C][/C][=Branch1][Branch2][=C][/C][=Branch1][C][=O][O][C][C][C@H1][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][C@][Ring2][Branch1][C][Branch1][C][O][O][Ring2][Ring2][N][O][Ring2][Ring1][Ring1][O][Ring2][Ring1][P],CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3,0.0,,0.0,0.0,,,0.0,,,,1.0,,MJQUEDHRCUIRLF-JGGKDZLHSA-N,,,,CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4CC(=CC(=O)OC)CC(C=CC(C)(C)C1(O)O2)O4)O3,
+[O][C][=C][C][=C][Branch1][Ring1][Hg][Cl][C][=C][Ring1][Branch2],Oc1ccc([Hg]Cl)cc1,0.0,,0.0,,,1.0,1.0,,1.0,,,1.0,TWFQKNGANGSSRM-UHFFFAOYSA-M,,,,Oc1ccc([Hg]Cl)cc1,
+[C][O][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][Ring1][=C][=O],COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,0.0,,,,,0.0,,,0.0,,0.0,1.0,SHHKQEUPHAENFK-UHFFFAOYSA-N,2569.0,This molecule is an organic molecular entity.,CHEMBL443014,,
+[C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][Ring1][=N],CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UNPYYTKZOHYHMZ-UHFFFAOYSA-N,,,CHEMBL1992757,,
+[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)CC(=O)C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTXCFTMJPRXBBC-UHFFFAOYSA-N,,,CHEMBL3182661,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],COC(=O)c1cc(Cl)cc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTEVDFJXGLQUDS-UHFFFAOYSA-N,,,CHEMBL3184246,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][Br][C][Br],COC(=O)C(Br)CBr,0.0,0.0,0.0,,0.0,0.0,,,,0.0,0.0,0.0,ROXQOUUAPQUMLN-UHFFFAOYSA-N,,,CHEMBL3183093,,
+[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],COC(=O)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGGXZTQSGNFKPJ-UHFFFAOYSA-N,,,CHEMBL3182503,,
+[C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][Ring1][N],Cc1cccc(NC(=S)N(C)C)c1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,MMCJEAKINANSOL-UHFFFAOYSA-N,3034319.0,This molecule is a member of thioureas.,CHEMBL3189053,,
+[N][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1],Nc1cccc(N)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,VHNQIURBCCNWDN-UHFFFAOYSA-N,,,CHEMBL339234,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O],Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IVOMOUWHDPKRLL-KQYNXXCUSA-N,6076.0,"This molecule is a 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a This molecule(1-).",CHEMBL316966,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0.0,,0.0,1.0,,0.0,,,,,1.0,,CYDRXTMLKJDRQH-UHFFFAOYSA-N,8754.0,This molecule is a quaternary ammonium ion obtained by methylation of N-benzyl-N-methyldodecan-1-amine.,CHEMBL1907001,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1],CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],1.0,1.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,DQHJFNVFPKDQPK-VGMFFHCQSA-L,,,,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-],
+[N][C][=N][C][=Branch1][C][=O][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=C][F],Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XQSPYNMVSIKCOC-NTSWFWBYSA-N,60877.0,"This molecule is a nucleoside analogue and reverse transcriptase inhibitor used in combination with other agents for treatment and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule does not appear to be a significant cause of drug induced liver injury, but may cause flares of disease in patients with underlying chronic hepatitis B virus (HBV) infection.",CHEMBL885,,
+[N][C][C][C][C][C@H1][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BENFXAYNYRLAIU-QSVFAHTRSA-N,72081.0,This molecule is a polypeptide.,CHEMBL2135460,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1],C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],1.0,,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,1.0,ADFOJJHRTBFFOF-RBRWEJTLSA-L,44563327.0,This molecule is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate.,,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)([O-])[O-],
+[N][C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][C][=C][N][C][=Branch1][C][=O][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][C][C][Ring2][Ring1][=C],NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,,ULDXWLCXEDXJGE-UHFFFAOYSA-N,24964624.0,"This molecule is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is functionally related to a 1,6-naphthyridine.",CHEMBL1079175,,
+[C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GSNHKUDZZFZSJB-MZKUHISZSA-N,,,CHEMBL2163486,,
+[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][#Branch2],COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@](C)(O)C2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZWRRJEICIPUPHZ-SFDCACGMSA-N,68781.0,This molecule is a tannin.,CHEMBL1834755,,
+[C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][O][C][C][O][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,CYOHGALHFOKKQC-UHFFFAOYSA-N,10127622.0,"This molecule is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.",CHEMBL1614701,,
+[O][=C][Branch1][=Branch2][N][O][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][Cl],O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,0.0,0.0,0.0,,,0.0,0.0,,,,1.0,1.0,GFMMXOIFOQCCGU-UHFFFAOYSA-N,6918454.0,This molecule is an aminobenzoic acid.,CHEMBL105442,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SZFPYBIJACMNJV-UHFFFAOYSA-N,148177.0,"This molecule is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It is functionally related to an octadecan-1-ol.",CHEMBL372764,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][N][=C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,0.0,,,,0.0,,0.0,1.0,,0.0,,1.0,UXXQOJXBIDBUAC-UHFFFAOYSA-N,3038522.0,"This molecule is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a (p-isopropoxyphenyl)aminocarbonyl group. This molecule is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-carbamoylpiperazine, a N-arylpiperazine, a member of quinazolines, a member of piperidines, an aromatic ether, a tertiary amino compound and a member of phenylureas.",CHEMBL124660,,
+[Cl][C][=C][Branch1][C][Cl][Cl],ClC=C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XSTXAVWGXDQKEL-UHFFFAOYSA-N,6575.0,"This molecule is a nonflammable, colorless liquid with a somewhat sweet odor and a sweet, burning taste. It is used mainly as a solvent to remove grease from metal parts, but it is also an ingredient in adhesives, paint removers, typewriter correction fluids, and spot removers. Trichloroethylene is not thought to occur naturally in the environment. However, it has been found in underground water sources and many surface waters as a result of the manufacture, use, and disposal of the chemical.",CHEMBL279816,,
+[Cl][C][C][Branch1][C][Cl][Cl],ClCC(Cl)Cl,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,UBOXGVDOUJQMTN-UHFFFAOYSA-N,6574.0,"This molecule is a colorless, sweet-smelling liquid. It does not burn easily, can be dissolved in water, and evaporates easily. It is used as a solvent (a chemical that dissolves other substances) and as an intermediate in the production of the chemical, 1,1-dichloroethane. This molecule is sometimes present as an impurity in other chemicals, and it may be formed when another chemical breaks down in the environment under conditions where there is no air.",,ClCC(Cl)Cl,
+[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UOCLXMDMGBRAIB-UHFFFAOYSA-N,6278.0,"This molecule is a synthetic chemical that does not occur naturally in the environment. It also is known as methylchloroform, methyltrichloromethane, trichloromethylmethane, and trichloromethane. Its registered trade names are chloroethene NU® and Aerothene TT®.</p No 1,1,1-trichloroethane is supposed to be manufactured for domestic use in the United States after January 1, 2002 because it affects the ozone layer. This molecule had many industrial and household uses, including use as a solvent to dissolve other substances, such as glues and paints; to remove oil or grease from manufactured metal parts; and as an ingredient of household products such as spot cleaners, glues, and aerosol sprays.",CHEMBL16080,,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1c(Cl)cc(Cl)cc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,LINPIYWFGCPVIE-UHFFFAOYSA-N,6914.0,"This molecule appears as yellow to pinkish-orange needles or orange fluffy solid. Strong phenolic odor. (NTP, 1992)",CHEMBL309917,,
+[C][C][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][O],CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,ZLSWBLPERHFHIS-UHFFFAOYSA-N,7158.0,"This molecule is a white powder. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL460296,,
+[F][C][Branch1][C][Cl][Branch1][C][Cl][Cl],FC(Cl)(Cl)Cl,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CYRMSUTZVYGINF-UHFFFAOYSA-N,6389.0,This molecule appears as a clear light colored liquid. Nearly odorless. Denser than water. Poses low acute health hazard to humans. Primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways.,CHEMBL348290,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl],O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,1.0,1.0,HKIOYBQGHSTUDB-UHFFFAOYSA-N,8607.0,This molecule appears as white crystals. Used as a fungicide. Insoluble in water.,CHEMBL1883819,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=C(O)COc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,SMYMJHWAQXWPDB-UHFFFAOYSA-N,1480.0,This molecule is a light tan solid (melting point 153 °C). Insoluble in water. Contact may irritate the skin.,CHEMBL194458,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NFACJZMKEDPNKN-UHFFFAOYSA-N,5853.0,"This molecule is a white crystalline solid. It is a wettable powder. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a pesticide.",CHEMBL167150,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C],CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,BOBLHFUVNSFZPJ-JOYXJVLSSA-N,71414.0,"This molecule is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a diflorasone and an acetic acid. It derives from a hydride of a pregnane.",CHEMBL1200545,,225094.0
+[C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],CN(C)C1CCCCC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,SVYKKECYCPFKGB-UHFFFAOYSA-N,7415.0,"This molecule is a colorless liquid with a musky ammonia odor. Less dense than water. (USCG, 1999)",CHEMBL3186662,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cl)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PASDCCFISLVPSO-UHFFFAOYSA-N,7412.0,"This molecule appears as a colorless fuming liquid with a pungent odor. Flash point 162 °F. Lachrymator, irritating to skin and eyes. Corrosive to metals and tissue. Density 10.2 lb / gal. Used in medicine and in the manufacture of other chemicals.",CHEMBL2260719,,
+[C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O],C[C@@H](N)C(=O)O,,,,,,,,0.0,,,,,QNAYBMKLOCPYGJ-UWTATZPHSA-N,71080.0,"This molecule is the D-enantiomer of alanine. It has a role as a human metabolite, an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and an Escherichia coli metabolite. It is a D-alpha-amino acid and an alanine. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a This molecule zwitterion.",CHEMBL66693,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,,,MUMQYXACQUZOFP-UHFFFAOYSA-N,25146.0,"This molecule is a white crystalline solid, also reported as a colorless oil, colorless. Used as an insecticide and acaricide (kills beetles, ticks, mites, etc.). (EPA, 1998)",CHEMBL1901826,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2],CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VBLJFQYCTRKKKF-UHFFFAOYSA-N,13754.0,This molecule is an organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is an organic phosphate and a member of pyrimidines.,CHEMBL1901616,,
+[C][C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][=N][O][C][C],CCOc1ccc(NC(=O)OC(C)C)cc1OCC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LNJNFVJKDJYTEU-UHFFFAOYSA-N,91742.0,"This molecule is a carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a carbanilate fungicide. It is functionally related to an aniline.",CHEMBL1880404,,
+[C][C][C][C][C][C][C][C][S][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2,0.0,0.0,1.0,,,0.0,,1.0,0.0,,0.0,,ATTZFSUZZUNHBP-UHFFFAOYSA-N,8442.0,"This molecule is a clear pale yellow to amber viscous liquid with a sweetish smell. (NTP, 1992)",CHEMBL3184866,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(=O)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AJKVQEKCUACUMD-UHFFFAOYSA-N,14286.0,"This molecule is a natural product found in Mentha arvensis, Phaseolus vulgaris, and other organisms with data available., This molecule is an aromatic ketone.",CHEMBL11945,,
+[C][C][C][C][O][C][C][O][C][C][O][C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][C][C][O][C][O][Ring1][#Branch2],CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FIPWRIJSWJWJAI-UHFFFAOYSA-N,5794.0,"This molecule is a pale yellow to light brown liquid with a mild odor and a faint bitter taste. (NTP, 1992)",CHEMBL1201131,,
+[C][C][C][N][C][C][Ring1][=Branch1],C1CCNCC1,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,NQRYJNQNLNOLGT-UHFFFAOYSA-N,8082.0,"This molecule appears as a clear colorless liquid with a pepper-like odor. Less dense than water, but miscible in water. Will float on water. Flash point 37 °F. Melting point -15.8 °F (-9 °C). Boiling point 222.8 °F (106 °C). May severely irritate skin and eyes. May be toxic by ingestion and inhalation. Vapors heavier than air. Used to make rubber and as a solvent.",CHEMBL15487,,5705.0
+[C][C][C@@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C],CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QCHFTSOMWOSFHM-WPRPVWTQSA-N,5910.0,This molecule is an orally available cholinergic agonist that is used to treat symptoms of dry mouth in patients with keratoconjunctivitis sicca (Sjögren syndrome) or with xerostomia (dry mouth) due to local irradiation. This molecule has not been linked to serum enzyme elevations during therapy or to instances of clinically apparent liver injury.,CHEMBL550,,
+[C][C@@H1][C][C][=C][C][=C][C][=C][C][=C][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C@H1][O][C@@H1][Ring1][Ring1][C][=C][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O],C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NCXMLFZGDNKEPB-YWDKRKKXSA-N,2723719.0,This molecule is a natural product found in Streptomyces chattanoogensis with data available.,,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,
+[N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][Cl],Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NQQVFXUMIDALNH-UHFFFAOYSA-N,15965.0,"This molecule appears as fine beige crystals or white powder. Odor of chlorine. (NTP, 1992)",CHEMBL461349,,171019.0
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O],C=C(C)C(=O)OCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WOBHKFSMXKNTIM-UHFFFAOYSA-N,13360.0,This molecule is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has a role as a polymerisation monomer and an allergen. It is functionally related to an ethylene glycol and a methacrylic acid.,CHEMBL1730239,,
+[C][=C][C][=Branch1][C][=O][O][C][C][O],C=CC(=O)OCCO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OMIGHNLMNHATMP-UHFFFAOYSA-N,13165.0,"This molecule appears as a clear colorless liquid. Less dense than water. Vapors heavier than air. Corrosive to tissue. May polymerize exothermically if heated or contaminated. If the polymerization takes place inside a container, the container may rupture violently. Used to make plastics.",CHEMBL1330518,,
+[O][=P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FIQMHBFVRAXMOP-UHFFFAOYSA-N,13097.0,These molecules is a phosphine oxide in which the substituents on phosphorus are three phenyl groups.,CHEMBL482091,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,VEDTXTNSFWUXGQ-UHFFFAOYSA-N,13081.0,"This molecule appears as an off-white to amber liquid with a mild odor of rotten eggs. Used as an insecticide and acaricide, primarily for citrus crops and deciduous fruits and nuts. (EPA, 1998)",CHEMBL452866,,
+[O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],Oc1ccc(Oc2ccccc2)cc1,0.0,0.0,0.0,,1.0,1.0,,1.0,0.0,0.0,1.0,,ZSBDGXGICLIJGD-UHFFFAOYSA-N,13254.0,This molecule is a phenoxyphenol.,CHEMBL224318,,140096.0
+[C][#C][C][Branch1][C][O][C][C][C][C][C],C#CC(O)CCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VUGRNZHKYVHZSN-UHFFFAOYSA-N,13166.0,"CID is 13166,compound_name is 1-Octyn-3-OL,cid_paras is 13166,Molecular_Weight is 126.2,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 4,Exact_Mass is 126.104465066,Monoisotopic_Mass is 126.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 98.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3182633,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,0.0,0.0,0.0,,,0.0,,,,,1.0,,QWAXKHKRTORLEM-UGJKXSETSA-N,441243.0,"This molecule is an antiretroviral protease inhibitor that is used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and, rarely, can lead to clinically apparent acute liver injury. In HBV or HCV coinfected patients, highly active antiretroviral therapy with saquinavir may result of an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL114,,
+[C][Si][Branch1][C][C][=O],C[Si](C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SEUDSDUUJXTXSV-UHFFFAOYSA-N,24771.0,"This molecule is a colorless odorless liquid, Floats on water. (USCG, 1999)",CHEMBL3182512,,
+[C][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1],CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KNHGNICBXADRMC-UHFFFAOYSA-N,,,CHEMBL3185665,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WRUAHXANJKHFIL-UHFFFAOYSA-L,,,,O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1,
+[C][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C][C][O],CN(C)CCOCCN(C)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NCUPDIHWMQEDPR-UHFFFAOYSA-N,,,CHEMBL3182460,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFPHTEQTJZKQAQ-UHFFFAOYSA-M,,,,O=C([O-])c1cccc([N+](=O)[O-])c1,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C1NC(=O)c2cccc3cccc1c23,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,XJHABGPPCLHLLV-UHFFFAOYSA-N,66491.0,This molecule is a natural product found in Brickellia glutinosa with data available.,CHEMBL339586,,74179.0
+[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N],CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,WBFXQKNQVZMOSQ-UHFFFAOYSA-N,,,CHEMBL1525042,,
+[C][=C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][Ring1][C][=C][O][Si][Branch1][C][C][Branch1][Ring1][C][=C][O][Si][Branch1][C][C][Branch1][Ring1][C][=C][O][Ring2][Ring1][C],C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,VMAWODUEPLAHOE-UHFFFAOYSA-N,,,CHEMBL3183255,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O],CCCCOC(=O)CCC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISBWNEKJSSLXOD-UHFFFAOYSA-N,16331.0,This molecule is an oxo carboxylic acid.,CHEMBL3188634,,
+[C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,POFWRMVFWIJXHP-UHFFFAOYSA-N,16834.0,"CID is 16834,compound_name is N-Benzyl-9-(tetrahydro-2H-pyran-2-YL)adenine,cid_paras is 16834,Molecular_Weight is 309.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 309.15896025,Monoisotopic_Mass is 309.15896025,Topological_Polar_Surface_Area is 64.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 376.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL476190,,184071.0
+[C][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],Cc1ccc(N)c([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLURHXYXQYMPLT-UHFFFAOYSA-N,6978.0,"This molecule appears as red crystals or bright orange powder. (NTP, 1992)",CHEMBL1496758,,
+[Cl][C][C][=C][C][Cl],ClCC=CCCl,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FQDIANVAWVHZIR-UHFFFAOYSA-N,15122.0,"This molecule appears as a clear colorless liquid. Burns, though may be difficult to ignite. Corrosive to tissue. Denser than water and insoluble in water. Vapors heavier than air. Used to make other chemicals.",CHEMBL3182125,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][N][=C][Ring1][#Branch2],Cc1ccc([N+](=O)[O-])c(N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,IGDYNWKWXUCIJB-UHFFFAOYSA-N,11356.0,"This molecule appears as yellow leaflets (from water) or orange powder. (NTP, 1992)",CHEMBL278016,,50298.0
+[C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CNc1ccc([N+](=O)[O-])cc1,,,,,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,XIFJZJPMHNUGRA-UHFFFAOYSA-N,7483.0,"This molecule appears as brownish-yellow prisms with violet reflex (from ethanol) or yellow powder. (NTP, 1992)",CHEMBL1329734,,
+[N][C][=C][C][=C][Branch1][=C][/N][=N][/C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],Nc1ccc(/N=N/c2ccc(N)cc2)cc1,,0.0,,,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,KQIKKETXZQDHGE-FOCLMDBBSA-N,10855.0,This molecule is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has a role as a carcinogenic agent. It is a primary arylamine and a member of azobenzenes. It is functionally related to an azobenzene.,CHEMBL3186630,,
+[C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],CC1=CCC2CC1C2(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GRWFGVWFFZKLTI-UHFFFAOYSA-N,6654.0,This molecule appears as a clear colorless liquid with a turpentine odor. Flash point 91 °F. Less dense than water and insoluble in water. Vapors are heavier than air. Used as a solvent.,CHEMBL442565,,
+[C][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=O],CC(=O)NNC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZLHNYIHIHQEHJQ-UHFFFAOYSA-N,72884.0,This molecule is a carbohydrazide.,CHEMBL3091852,,
+[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C],C=CCOC(=O)c1ccccc1C(=O)OCC=C,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QUDWYFHPNIMBFC-UHFFFAOYSA-N,8560.0,"This molecule is a clear pale-yellow liquid. Odorless. (NTP, 1992)",CHEMBL1329372,,
+[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],Oc1cccc(O)c1O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,WQGWDDDVZFFDIG-UHFFFAOYSA-N,1057.0,"This molecule is an odorless white to gray solid. Sinks and mixes with water. (USCG, 1999), This molecule is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite. It is a phenolic donor and a benzenetriol., This molecule is a natural product found in Gunnera perpensa, Nigella glandulifera, and other organisms with data available.",CHEMBL307145,,41825.0
+[S][=C][N][C][C][N][Ring1][Branch1],S=C1NCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PDQAZBWRQCGBEV-UHFFFAOYSA-N,2723650.0,"This molecule appears as white to pale green crystals or an off-white solid. Odorless when pure, but technical product may have an amine odor. (NTP, 1992)",CHEMBL11860,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,XFOHWECQTFIEIX-UHFFFAOYSA-N,11831.0,"This molecule is a cream-colored solid. (NTP, 1992)",CHEMBL351487,,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C],COC(=O)c1cc(Cl)ccc1OC,,,,,,,,0.0,,0.0,,,HPTHYBXMNNGQEF-UHFFFAOYSA-N,,,CHEMBL3188482,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SAOKZLXYCUGLFA-UHFFFAOYSA-N,7641.0,"This molecule is a colorless to straw-colored liquid with a mild odor. Floats on water. (USCG, 1999)",CHEMBL1414950,,264948.0
+[O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1c(-c2ccccc2)c1-c1ccccc1,0.0,,0.0,,0.0,0.0,1.0,,,,1.0,1.0,HCIBTBXNLVOFER-UHFFFAOYSA-N,65057.0,"This molecule is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.",CHEMBL1373467,,
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(OCc1ccccc1)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,KVYGGMBOZFWZBQ-UHFFFAOYSA-N,7191.0,This molecule is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It is functionally related to a nicotinic acid.,CHEMBL209744,,
+[O][=C][C][N][Branch1][P][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S],O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,0.0,,0.0,,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,NXFQHRVNIOXGAQ-UHFFFAOYSA-N,4509.0,"This molecule appears as odorless lemon yellow crystals or fine yellow powder. Bitter taste. (NTP, 1992)",CHEMBL1605821,,
+[O][=C][Branch1][C][O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1],O=C(O)c1ccc[n+]([O-])c1,,,,,,,,0.0,,0.0,,,FJCFFCXMEXZEIM-UHFFFAOYSA-N,16976.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL1591725,,
+[O][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O],OC1OC[C@@H](O)[C@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SRBFZHDQGSBBOR-AGQMPKSLSA-N,439240.0,This molecule is the pyranose form of D-lyxose.,CHEMBL1222248,,
+[N][C][=Branch1][C][=O][C][C][C][C][C][C][C][S][S][Ring1][Branch1],NC(=O)CCCCC1CCSS1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,FCCDDURTIIUXBY-UHFFFAOYSA-N,863.0,"This molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of dithiolanes and a monocarboxylic acid amide. It is functionally related to a lipoic acid.",CHEMBL1403899,,
+[C][C][O][C][=Branch1][C][=O][C][C][#N],CCOC(=O)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZIUSEGSNTOUIPT-UHFFFAOYSA-N,7764.0,"This molecule appears as a colorless liquid. Denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals., This molecule is a chemical compound of cyanide.",CHEMBL3186698,,
+[C][C][C][C][Branch1][C][C][C][O],CCCC(C)CO,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PFNHSEQQEPMLNI-UHFFFAOYSA-N,7745.0,This molecule is a natural product found in Nepeta nepetella and Patrinia villosa with data available.,CHEMBL1569610,,
+[C][C][O][C][=Branch1][C][=O][C][Cl],CCOC(=O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VEUUMBGHMNQHGO-UHFFFAOYSA-N,7751.0,This molecule appears as a clear colorless liquid with a pungent odor. Flash point 100 °F. Denser than water and insoluble in water. Vapors heavier than air.,CHEMBL3186148,,
+[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=O],COC(=O)CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WRQNANDWMGAFTP-UHFFFAOYSA-N,7757.0,"This molecule appears as a clear colorless liquid. Flash point 158 °F. Denser than water and slightly soluble in water. Vapors heavier than air., This molecule is an oxo carboxylic acid.",CHEMBL3186053,,406509.0
+[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COc1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CHLICZRVGGXEOD-UHFFFAOYSA-N,7731.0,"This molecule is a member of methoxybenzenes., This molecule is a natural product found in Cananga odorata, Mimusops elengi, and other organisms with data available.",CHEMBL154155,,92757.0
+[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],CCc1ccc(CC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSNHSQKRULAAEI-UHFFFAOYSA-N,7734.0,This molecule is a member of benzenes.,CHEMBL3187283,,
+[O][C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],OCC1CCC(CO)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YIMQCDZDWXUDCA-UHFFFAOYSA-N,,,CHEMBL3185118,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C],C=C(C)C(=O)OCCN(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SJIXRGNQPBQWMK-UHFFFAOYSA-N,61012.0,This molecule appears as a clear light colored liquid. Insoluble in water and slightly denser than water. May be toxic by ingestion. Contact may severely irritate skin.,CHEMBL3182085,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,,0.0,KVKJFNUGVOFNGU-UHFFFAOYSA-N,,,CHEMBL2354637,,
+[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O],O=P([O-])([O-])OC[C@@]1(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,,0.0,0.0,RNBGYGVWRKECFJ-ARQDHWQXSA-K,,,,O=P([O-])([O-])OCC1(O)OC(COP(=O)([O-])O)C(O)C1O,
+[C][N][C][C][N][Branch2][Ring2][C][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][O][C][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch2],CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,BPFYOAJNDMUVBL-UHFFFAOYSA-N,60651.0,This molecule is a member of quinolines.,CHEMBL478120,,
+[N][C][C][C][C][C][C][Ring1][=Branch1].[N][C][C][C][C][C][C][Ring1][=Branch1].[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O],NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FWIDSLORBURWJY-CFMHHUGTSA-N,,,,NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OCC(O)CO,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0.0,0.0,0.0,0.0,,0.0,,,0.0,,0.0,1.0,VSQQQLOSPVPRAZ-RRKCRQDMSA-N,6256.0,"This molecule is the combination of an antineoplastic pyrimidine analogue (trifluridine) with an inhibitor of its metabolism (tipiracil) that is used in the therapy of refractory, metastatic colorectal cancer. This molecule is associated with a low rate of transient serum enzyme elevations during therapy, but has not been implicated in cases of clinically apparent acute liver injury with jaundice.",CHEMBL1129,,
+[C][C][C][=Branch1][C][=O][O].[C][C][C][=Branch1][C][=O][O].[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][Ring1][O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][Ring1][O],CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFGQXWSHYUHHNV-UHFFFAOYSA-N,,,CHEMBL1362780,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][Branch1][C][S][C][S],O=S(=O)([O-])CC(S)CS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,JLVSRWOIZZXQAD-UHFFFAOYSA-M,,,,O=S(=O)([O-])CC(S)CS,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0.0,,0.0,,,0.0,0.0,,,0.0,1.0,,WNBGYVXHFTYOBY-UHFFFAOYSA-N,,,CHEMBL1180074,,
+[C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][O][N+1][=Branch1][C][=O][O-1],CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,CHIFOSRWCNZCFN-UHFFFAOYSA-N,38479.0,This molecule appears as orange-yellow crystals. Non corrosive. Used as an herbicide.,CHEMBL1256630,,
+[Br][C][=C][C][=C][Branch1][P][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br][C][Branch1][C][Br][=C][Ring1][P],Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WHPVYXDFIXRKLN-UHFFFAOYSA-N,36159.0,"This molecule is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines.",CHEMBL374400,,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],Clc1cc(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,11855.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL44628,,
+[C][C][O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,OQMBBFQZGJFLBU-UHFFFAOYSA-N,39327.0,This molecule is an orange crystalline solid. Non corrosive. Used as an herbicide.,CHEMBL1871400,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMOGWMIKYWRTKW-UHFFFAOYSA-N,616765.0,"This molecule is a member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes and a secondary alcohol.",CHEMBL344364,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O],O=C(O)c1ccccc1OP(=O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFKUDWZICMJVPA-UHFFFAOYSA-N,3418.0,This molecule is an aryl phosphate.,CHEMBL287275,,
+[C][O][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring1][=N],COc1c2c(cc3c1OCO3)CCN(C)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XXANNZJIZQTCBP-UHFFFAOYSA-N,3646.0,This molecule is a member of isoquinolines.,CHEMBL1606295,,
+[C][C][C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][S][N],CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,CMHHMUWAYWTMGS-UHFFFAOYSA-N,4633.0,"This molecule is a benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester ""caine"") used especially in ophthalmology and otolaryngology. It has a role as a local anaesthetic, a topical anaesthetic and a drug allergen. It is a benzoate ester, a tertiary amino compound, a substituted aniline and an amino acid ester. It is functionally related to a 2-diethylaminoethanol.",CHEMBL1200,,
+[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1],CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKYSRIRYMSLOIN-UHFFFAOYSA-N,2905.0,"This molecule is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It is functionally related to a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine.",CHEMBL1201338,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XLXSAKCOAKORKW-QNHURKPVSA-N,,,,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,
+[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@@][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring2][Ring1][=Branch1][C],C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C,1.0,1.0,0.0,0.0,,0.0,,,0.0,0.0,,0.0,METQSPRSQINEEU-HXCATZOESA-N,68873.0,"This molecule is a steroid lactone and a 3-oxo-Delta(4) steroid. It has a role as a contraceptive drug, an aldosterone antagonist and a progestin.",CHEMBL1509,,
+[N][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)OCCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CAMYKONBWHRPDD-UHFFFAOYSA-N,4770.0,This molecule is a member of benzenes.,CHEMBL1079576,,
+[C][C@H1][C][N][C][=C][Branch2][Ring2][#C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring2][C],C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KXNPVXPOPUZYGB-XYVMCAHJSA-N,,,CHEMBL59461,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2].[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1,,,,,,,,0.0,,0.0,,,XNSAMYJBZOLTTD-UHFFFAOYSA-N,,,CHEMBL1628446,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NZHMAQSCHUSSSJ-UHFFFAOYSA-N,121098.0,This molecule is a member of benzophenones.,CHEMBL2104821,,
+[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=C][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@][Ring2][Ring1][Branch2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GGXMRPUKBWXVHE-MIHLVHIWSA-N,9846332.0,This molecule is a 21-hydroxy steroid.,CHEMBL1587228,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][S][C][=C][S][Ring1][Branch1],CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,YPIQVCUJEKAZCP-UHFFFAOYSA-N,4006.0,This molecule is an isopropyl ester.,CHEMBL1697754,,
+[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Ring1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N][O][C][C@][Ring2][Ring2][Ring1][Branch1][C][C][O],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,UDIIBEDMEYAVNG-LZSNBCOPSA-N,20054948.0,"cid is 20054948,compound_name is 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide,cid_paras is 20054948,Molecular_Weight is 569.6,XLogP3 is -6.9,Hydrogen_Bond_Donor_Count is 12,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 9,Exact_Mass is 569.29082182,Monoisotopic_Mass is 569.29082182,Topological_Polar_Surface_Area is 298,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 817,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 14,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1159615,,
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NQDJXKOVJZTUJA-UHFFFAOYSA-N,4463.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immune deficiency syndrome (AIDS). This molecule is associated with a high rate of serum aminotransferase elevations during therapy and is a well established cause of acute, clinically apparent liver injury., This molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes., A potent, non-nucleoside reverse transcriptase inhibitor (NNRTI) used in combination with nucleoside analogues for treatment of Human Immunodeficiency Virus Type 1 (HIV-1) infection and AIDS. Structurally, nevirapine belongs to the dipyridodiazepinone chemical class., This molecule is a Human Immunodeficiency Virus 1 Non-Nucleoside Analog Reverse Transcriptase Inhibitor. The mechanism of action of nevirapine is as a Non-Nucleoside Reverse Transcriptase Inhibitor, and Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer., This molecule is a benzodiazepine non-nucleoside reverse transcriptase inhibitor. In combination with other antiretroviral drugs, nevirapine reduces HIV viral loads and increases CD4 counts, thereby retarding or preventing the damage to the immune system and reducing the risk of developing AIDS., This molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. This molecule comes in three different forms: immediate-release tablets, oral suspension (a liquid), and extended-release tablets. The immediate-release tablet and liquid forms of nevirapine are approved for use in adults and children. The extended-release tablets are approved for use in adults and in children 6 years of age and older who meet certain height and weight requirements. This molecule is always used in combination with other HIV medicines., This molecule is a natural product found in Stachybotrys chartarum with data available.",CHEMBL57,,
+[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][=C][C][=C][Ring1][S][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N],Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,0.0,,0.0,0.0,,0.0,,,0.0,,0.0,0.0,VBUNOIXRZNJNAD-UHFFFAOYSA-N,3050408.0,"This molecule is a drug currently approved for the treatment of equine protozoal myeloencephalitis in horses, caused by Sarcocystis neurona.",CHEMBL2104856,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][Ring1][=C][=O],CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HHHKFGXWKKUNCY-FHWLQOOXSA-N,56330.0,"This molecule is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It is functionally related to a This moleculeat.",CHEMBL515606,,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I],CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YVPYQUNUQOZFHG-UHFFFAOYSA-N,2140.0,"This molecule is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.",CHEMBL1201220,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C],CCOC(=O)NCCC[Si](OCC)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVUXVDIFQSGECB-UHFFFAOYSA-N,,,CHEMBL3561567,,
+[C][C][O][Si][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CC(C)C)(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,ALVYUZIFSCKIFP-UHFFFAOYSA-N,,,CHEMBL3186627,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MMMNTDFSPSQXJP-UHFFFAOYSA-N,83823.0,"This molecule is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.",CHEMBL1200395,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,,GDYUVHBMFVMBAF-LIRRHRJNSA-N,5489013.0,This molecule is an aromatic ketone.,CHEMBL1651913,,
+[O][=N+1][Branch1][C][O-1][C][Branch1][C][Br][Branch1][Ring1][C][O][C][O],O=[N+]([O-])C(Br)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,LVDKZNITIUWNER-UHFFFAOYSA-N,2450.0,"This molecule appears as white crystals. Ignite easily and burn readily. May detonate under strong shock. Decomposes when heated, evolving toxic gases. Toxic by skin absorption, inhalation or ingestion.",CHEMBL1408862,,
+[O][C][C][C][Br],OCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RQFUZUMFPRMVDX-UHFFFAOYSA-N,12308.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL466545,,
+[C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],Cc1cccc(Br)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,WJIFKOVZNJTSGO-UHFFFAOYSA-N,11560.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1538200,,
+[Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1],BrCc1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AGEZXYOZHKGVCM-UHFFFAOYSA-N,7498.0,This molecule appears as a colorless liquid with an agreeable odor. Toxic by inhalation and by skin absorption. It is slightly soluble in water and denser than water (density 1.44 g / cm3 (Aldrich)). A lachrymator. Corrosive to metals and tissue.,CHEMBL1085946,,220895.0
+[C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][O][C][=Branch1][C][=O][C][C],CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC,,,,,,,,0.0,,0.0,,,ONMZMZJEZHMWQL-REUUDLSRSA-N,102232.0,This molecule is a steroid ester.,CHEMBL3559901,,
+[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1,,,,,,,,0.0,,0.0,,,BQTXJHAJMDGOFI-NJLPOHDGSA-N,16752.0,"This molecule is an anti-inflammatory, anti-allergic glucocorticoid that can be administered orally, by inhalation, topically, and parenterally. Its unintended mineralocorticoid action may cause salt and water retention.",CHEMBL3186453,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch1][S][C][Ring1][=N],CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,,,,,,,,0.0,,0.0,,,NVIAYEIXYQCDAN-CLZZGJSISA-N,33498.0,"This molecule is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a monocarboxylic acid and a cephalosporin. It is functionally related to a cephalosporanic acid.",CHEMBL3182744,,
+[C][C][=Branch1][C][=O][/C][=C][/C][=C][/C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C,,,,,,,,0.0,,0.0,,,WDMFHQNUSVLQMS-XFYQWYMDSA-N,6537214.0,"cid is 6537214,compound_name is Bornelone, (3E,5E)-,cid_paras is 6537214,Molecular_Weight is 204.31,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 204.151415257,Monoisotopic_Mass is 204.151415257,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 333,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2104245,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N],CC1(C)OC(=O)Nc2ccc(Br)cc21,,,,,,,,0.0,,0.0,,,JRXGULDSFFLUAO-UHFFFAOYSA-N,30630.0,"CID is 30630,compound_name is Brofoxine,cid_paras is 30630,Molecular_Weight is 256.1,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 254.98949,Monoisotopic_Mass is 254.98949,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 255.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2106168,,
+[O][=C][Branch1][C][O][C][N][C][=N][N][=N][Ring1][Branch1],O=C(O)Cn1cnnn1,,,,,,,,0.0,,0.0,,,GRWAIJBHBCCLGS-UHFFFAOYSA-N,543207.0,This molecule appears as a solid or liquid. May be liable to extremely rapid burning or a minor blast effect. Explosive effects largely confined to the package. No projection of fragments of appreciable size or range expected.,CHEMBL3182642,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O],NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,,,,,,,,0.0,,0.0,,,VPMWFZKOWULPGT-UHFFFAOYSA-N,16473.0,"This molecule is an organic molecular entity., This molecule is a sulfonamide-based diuretic with thiazide-like activity. Cloreloxone has actions similar to that of thiazide diuretics.",CHEMBL2106167,,
+[O][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O],O=Cc1ccc(O)c(O)c1O,,,,,,,,1.0,,1.0,,,CRPNQSVBEWWHIJ-UHFFFAOYSA-N,75064.0,This molecule is a natural product found in Pluchea sagittalis with data available.,CHEMBL254077,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][/N][=C][Branch1][C][/N][C][=C][C][=C][Branch2][Ring2][=C][N][C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][Ring2][Ring2][C],CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,,,,,,,,,,0.0,,,KSGXQBZTULBEEQ-UHFFFAOYSA-N,135565674.0,"This molecule is an oral prodrug that is hydrolyzed to the competitive and reversible direct thrombin inhibitor [dabigatran]. This molecule may be used to decrease the risk of venous thromboembolic events in patients in whom anticoagulation therapy is indicated. In contrast to warfarin, because its anticoagulant effects are predictable, lab monitoring is not necessary. This molecule was approved by the FDA in 2010.",CHEMBL539697,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][N][Branch1][C][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1],Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,,,,,,,,,,0.0,,,WCTGYFWVYBPRGF-UHFFFAOYSA-N,,,CHEMBL2110839,,
+[C][N+1][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Ring1][C@H1][O][C@@H1][Ring2][Ring1][Ring2][Ring1][Ring1],C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LZCOQTDXKCNBEE-IKIFYQGPSA-N,,,CHEMBL376897,,
+[C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,VHEWQRWLIDWRMR-UHFFFAOYSA-N,,,CHEMBL1256629,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C],CCCCCOC(=O)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CFNJLPHOBMVMNS-UHFFFAOYSA-N,10890.0,This molecule appears as a colorless liquid. Less dense than water. May emit acrid fumes and irritating smoke when burned. Used to make plastics.,CHEMBL3183048,,
+[C][=C][N][=C][C][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][=C][Ring1][N],c1cncc([C@@H]2CCCCN2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTXSIJUGVMTTMU-JTQLQIEISA-N,205586.0,This molecule is the (S)-enantiomer of anabasine.,CHEMBL1526229,,293247.0
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C(Br)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,BKTKLDMYHTUESO-UHFFFAOYSA-N,12231494.0,"cid is 12231494,compound_name is (R)-Bromophenylacetic acid ethyl ester,cid_paras is 12231494,Molecular_Weight is 243.10,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 241.99424,Monoisotopic_Mass is 241.99424,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 164,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187649,,
+[C][C][C][C][C][C][=Branch1][C][=O][C][C],CCCCCC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RHLVCLIPMVJYKS-UHFFFAOYSA-N,246728.0,"This molecule appears as a clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins., This molecule is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite, a biomarker and a toxin. It derives from a hydride of an octane., This molecule is a natural product found in Tuber liyuanum, Schizonepeta, and other organisms with data available.",CHEMBL2269087,,
+[C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,AKNUHUCEWALCOI-UHFFFAOYSA-N,8769.0,This molecule is a chemical weapon precursor or chemical weapon impurity which is similar to methyldiethanolamine. See the chemical datasheet for methyldiethanolamine for more information.,CHEMBL3185566,,
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[C][C][O][C][Branch1][Ring2][O][C][C][O][C][C],CCOC(OCC)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GKASDNZWUGIAMG-UHFFFAOYSA-N,31214.0,"This molecule appears as a clear, colorless liquid with a pungent odor. Less dense than water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.",CHEMBL1476236,,280495.0
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CCOC(=O)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,STSCVKRWJPWALQ-UHFFFAOYSA-N,9794.0,This molecule is an organohalogen compound. It is functionally related to a carboxylic acid.,CHEMBL3185188,,
+[C][=C][C@@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],C=C[C@@H](C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FUDNBFMOXDUIIE-SNVBAGLBSA-N,10887985.0,This molecule is a monoterpenoid.,CHEMBL3183521,,
+[N][C][=N][C][=Branch1][C][=O][N][C][C][Ring1][#Branch1][Ring1][Ring1],NC1=NC(=O)N2CC12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BIXBBIPTYBJTRY-UHFFFAOYSA-N,68791.0,"This molecule is currently being studied for the treatment of pancreatic, lung, breast, prostate, melanoma, and multiple myeloma cancers. It belongs to the family of drugs called cyanoaziridine derivatives. Also called Amplimexon. This molecule is a cyanoaziridine derivative. This molecule is a thiol-binding small molecule which induces mitochondrial oxidation, a loss of membrane potential and cytochrome C, leading to apoptosis.",CHEMBL146428,,
+[S][C][C][S][C][C][S],SCCSCCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KSJBMDCFYZKAFH-UHFFFAOYSA-N,,,CHEMBL3182274,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,,,,,,,,0.0,,0.0,,,HZIWGOAXOBPQGY-UHFFFAOYSA-N,13086.0,This molecule is a member of benzamides.,CHEMBL22916,,
+[C][C][C][C][N][C][Branch1][C][C][Branch1][C][C][PH1][=Branch1][C][=O][O],CCCCNC(C)(C)[PH](=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WCXWARPXYQCRPP-UHFFFAOYSA-N,,,CHEMBL1979022,,
+[N][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=Branch1][C][=O][O],N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NYPYHUZRZVSYKL-ZETCQYMHSA-N,9305.0,"This molecule is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-).",CHEMBL1236469,,
+[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NYKCGQQJNVPOLU-ONTIZHBOSA-N,55652.0,This molecule has been investigated for the basic science of Bipolar Depression.,CHEMBL70586,,
+[C][C][C][C@@H1][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O][N][Branch1][C][C][C][Ring2][Ring1][N],CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UFUVLHLTWXBHGZ-MGZQPHGTSA-N,443385.0,"This molecule is the phosphate salt form of clindamycin, a semi-synthetic, chlorinated broad spectrum antibiotic produced by chemical modification of lincomycin. Clindamycin phosphate is used in topical preparations.",CHEMBL3184512,,
+[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,BVMYCHKQPGEOSI-UHFFFAOYSA-N,60769.0,This molecule is an azaspiro compound.,CHEMBL1487115,,
+[O][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WURBFLDFSFBTLW-UHFFFAOYSA-N,8651.0,"This molecule is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone.",CHEMBL189886,,114520.0
+[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WTFXJFJYEJZMFO-UHFFFAOYSA-N,64949.0,"This molecule is a polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a member of guanidines, an aromatic ether and a polyether. It is functionally related to a propane-1,3-diol. It is a conjugate base of a propamidine(2+).",CHEMBL23013,,
+[C][C][=Branch2][Ring2][Branch1][=C][Branch1][Ring2][C][C][O][S][S][C][Branch1][Ring2][C][C][O][=C][Branch1][C][C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GFEGEDUIIYDMOX-UHFFFAOYSA-N,3001376.0,"This molecule is an aminopyrimidine, a homoallylic alcohol, a member of formamides and an organic disulfide.",CHEMBL3188440,,
+[C][C][C][C][C][C][C][#N],CCCCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SDAXRHHPNYTELL-UHFFFAOYSA-N,12372.0,"CID is 12372,compound_name is Heptanenitrile,cid_paras is 12372,Molecular_Weight is 111.18,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 4,Exact_Mass is 111.104799419,Monoisotopic_Mass is 111.104799419,Topological_Polar_Surface_Area is 23.8,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 77.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Insolubleinwater(624mg/Lat25degC);[ChemIDplus]Colorlessliquid;[MSDSonline]"",""Markup"":[{""Start"":13,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL1231869,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WLJVNTCWHIRURA-UHFFFAOYSA-N,385.0,"This molecule is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of a pimelate and a pimelate(1-).",CHEMBL1235351,,
+[C][O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=C],COc1ccc(Nc2ccccc2)c(C)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,CYMPUOGZUXAIMY-UHFFFAOYSA-N,,,CHEMBL1403507,,
+[C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C@H1][Branch2][Ring2][Ring1][C][N][C][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C],CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,1.0,,0.0,0.0,,0.0,0.0,,,0.0,1.0,,MJNIWUJSIGSWKK-BBANNHEPSA-N,92140.0,This molecule is a flavin.,CHEMBL1325863,,
+[C][C][O][Si][Branch2][Ring1][=Branch2][C][C][C][S][S][S][S][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C][Branch1][Ring2][O][C][C][O][C][C],CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,VTHOKNTVYKTUPI-UHFFFAOYSA-N,,,CHEMBL3188179,,
+[C][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C],C=COC(=O)C(C)(CC)CCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MFGZFJKMDLWEHE-UHFFFAOYSA-N,,,CHEMBL3189116,,
+[C][C][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][N][Branch1][C][C][C],CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,,,,,,,,,,0.0,,,ALELTFCQZDXAMQ-UHFFFAOYSA-N,21772.0,This molecule is an organic tricyclic compound.,CHEMBL2110816,,
+[C][C][C][C][N+1][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Ring1][C@H1][O][C@@H1][Ring2][Ring1][Ring2][Ring1][Ring1],CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBCNXCRZPWQOBR-WVHCHWADSA-N,,,CHEMBL1618102,,
+[C][=C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][=C],C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,,,,,,,,0.0,,0.0,,,KORNTPPJEAJQIU-KJXAQDMKSA-N,54746.0,"These molecules is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.",CHEMBL1201087,,
+[C][C][C][C][C][C][C][C][S][C][C],CCCCCCCCSCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WAITXWGCJQLPGH-UHFFFAOYSA-N,,,CHEMBL3186809,,
+[O][=S][Branch1][C][O][C][O][Na],O=S(O)CO[Na],0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,RUIZPRBDLBRKCT-UHFFFAOYSA-N,,,,O=S(O)CO[Na],
+[C][=C][O][C][C][O][C][C][O][C][C][O][C][=C],C=COCCOCCOCCOC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CYIGRWUIQAVBFG-UHFFFAOYSA-N,,,,C=COCCOCCOCCOC=C,
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O],CCC(C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WLAMNBDJUVNPJU-UHFFFAOYSA-N,8314.0,This molecule is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.,CHEMBL1160012,,222336.0
+[C][C][Branch1][C][C][C][C][#N],CC(C)CC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QHDRKFYEGYYIIK-UHFFFAOYSA-N,12244.0,"This molecule is an aliphatic nitrile that is 2-methylpropane substituted by a cyano group at position 1. It has a role as a plant metabolite. It is an aliphatic nitrile and a volatile organic compound., This molecule is a natural product found in Solanum lycopersicum with data available.",CHEMBL3186839,,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2],Cc1ccc(C(=O)O)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OVOCLWJUABOAPL-UHFFFAOYSA-N,74710.0,This molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a methyl group. It has a role as a human urinary metabolite and a rat metabolite.,CHEMBL3183624,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],CC(C)c1ccc(CO)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,OIGWAXDAPKFNCQ-UHFFFAOYSA-N,325.0,"This molecule is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It is functionally related to a p-cymene.",CHEMBL3183500,,
+[C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C],CC(=O)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UHEPJGULSIKKTP-UHFFFAOYSA-N,9862.0,"This molecule is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone.",CHEMBL46340,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,UPPMZCXMQRVMME-UHFFFAOYSA-N,5648.0,This molecule is an alkylbenzene.,CHEMBL2111176,,
+[N][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C],Nc1ncnc(Nc2ccc(Cl)cc2)n1,0.0,0.0,1.0,,1.0,0.0,0.0,,1.0,,0.0,0.0,YRZQHIVOIFJEEE-UHFFFAOYSA-N,10374.0,"This molecule is a diamino-1,3,5-triazine.",CHEMBL1984344,,
+[C][N][Branch1][C][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RSUVYMGADVXGOU-BUHFOSPRSA-N,5475158.0,"This molecule is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+).",CHEMBL18786,,7075.0
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2],CC(C)NCC(O)c1ccc(N)c(C#N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BUXRLJCGHZZYNE-UHFFFAOYSA-N,2755.0,This molecule is a member of benzenes and a nitrile.,CHEMBL1374751,,
+[C][N][C][=Branch1][C][=O][C][O][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1],CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WUKZPHOXUVCQOR-UHFFFAOYSA-N,2264.0,This molecule is a benzoxazine.,CHEMBL1598608,,
+[C][=C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C],C=C1C2CCC(C2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CRPUJAZIXJMDBK-UHFFFAOYSA-N,6616.0,"This molecule appears as a colorless to white crystalline solid with an insipid camphor-like odor. Dust and crystals are irritants to the eyes, nose and throat. Emits flammable vapors when heated. Emits acrid smoke and irritating fumes at high temperature. Used for the manufacture of synthetic camphor.",CHEMBL2268550,,
+[C][C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UYNVMODNBIQBMV-UHFFFAOYSA-N,3689.0,This molecule is a member of piperidines.,CHEMBL305187,,
+[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O],O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GCUCIFQCGJIRNT-UHFFFAOYSA-N,,,CHEMBL63055,,
+[N][P][Branch1][C][N][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],NP(N)(=O)NC(=O)c1ccc(F)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWZFVMCWPLMLTL-UHFFFAOYSA-N,51173.0,This molecule is an organohalogen compound and a carbonyl compound.,CHEMBL144620,,
+[Cl][C][=C][C][=C][C][Branch1][#Branch2][S][C][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][=N],Clc1cccc(SC2CCNCC2)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,GGALEXMXDMUMDM-UHFFFAOYSA-N,65854.0,This molecule is an aryl sulfide.,CHEMBL1316374,,
+[C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],CC(=O)OC1CN2CCC1CC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,WRJPSSPFHGNBMG-UHFFFAOYSA-N,1979.0,This molecule is a member of quinuclidines.,CHEMBL20835,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,FMJSMJQBSVNSBF-UHFFFAOYSA-N,22571.0,This molecule is a diarylmethane.,CHEMBL1201147,,
+[C][C][C][C][=C][Branch1][Ring1][C][=O][C][C],CCCC=C(C=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PYLMCYQHBRSDND-UHFFFAOYSA-N,12582.0,"This molecule is a colorless to yellow liquid with a powerful odor. Technical mixture (impure). (NTP, 1992)",CHEMBL3181995,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],C=CC(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOXQRTZXKQZDDN-UHFFFAOYSA-N,7636.0,This molecule appears as a clear colorless liquid with a pleasant odor. Less dense than water and insoluble in water. Vapors heavier than air. Flash point 180 °F. Used in making of paints and plastics.,CHEMBL1574328,,
+[C][C][C][C][C][Branch1][Ring1][C][=O][C][C],CCCCC(C=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGYNIFWIKSEESD-UHFFFAOYSA-N,31241.0,"This molecule is a white liquid with a mild odor. Floats on water. (USCG, 1999), This molecule is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.",CHEMBL1558074,,
+[C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][C][C][O],CCCC(O)C(CC)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RWLALWYNXFYRGW-UHFFFAOYSA-N,7211.0,This molecule is an aliphatic alcohol.,CHEMBL1451179,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O],CCCCC(CC)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OBETXYAYXDNJHR-UHFFFAOYSA-N,8697.0,This molecule is a colorless to light yellow liquid with a mild odor. It will burn though it may take some effort to ignite. It is slightly soluble in water. It is corrosive to metals and tissue. It is used to make paint dryers and plasticizers.,CHEMBL1162485,,222959.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][O][O][Ring1][=Branch1][O][Ring1][O],O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,OWDANLZJJOCPBK-UHFFFAOYSA-N,,,CHEMBL259187,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],O=C(O)c1cccc(Oc2ccccc2)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NXTDJHZGHOFSQG-UHFFFAOYSA-N,19539.0,This molecule is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.,CHEMBL663,,8920.0
+[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N],COc1ccc([N+](=O)[O-])cc1N,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIPDVSLAMPAWTP-UHFFFAOYSA-N,7447.0,"This molecule appears as orange-red needles or orange powder. (NTP, 1992)",CHEMBL319398,,62346.0
+[N][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,IAIWVQXQOWNYOU-FPYGCLRLSA-N,5447130.0,"This molecule appears as odorless pale yellow needles or yellow powder. pH (saturated aqueous solution) 6.0 - 6.5. Alkaline solutions are dark orange. (NTP, 1992)",CHEMBL869,,
+[C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,0.0,,0.0,,,,,1.0,1.0,1.0,,,HSXKWKJCZNRMJO-UHFFFAOYSA-N,,,CHEMBL402463,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=C(O)Cc1ccc(-c2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,QRZAKQDHEVVFRX-UHFFFAOYSA-N,3332.0,"This molecule is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It is functionally related to an acetic acid.",CHEMBL413965,,
+[N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch2][Ring2][Branch2][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,FMZXNVLFJHCSAF-DNVCBOLYSA-N,21743.0,This molecule is a cephalosporin.,CHEMBL2105567,,
+[C][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][S][Ring1][=Branch2],CCOc1nc(C(Cl)(Cl)Cl)ns1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KQTVWCSONPJJPE-UHFFFAOYSA-N,17432.0,"This molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of thiadiazoles, an organochlorine compound and a thiadiazole antifungal agent.",CHEMBL3183350,,
+[O][=C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][N][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YVQVOQKFMFRVGR-UHFFFAOYSA-N,3434.0,"This molecule is the L enantiomer of furaltadone, a nitrofuran antibiotic that is effective against bacterial infections in birds when added to feed or drinking water. This molecule has been used to treat Trypanosoma cruzi infection in Chagas' disease.",CHEMBL1622119,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GIYAQDDTCWHPPL-UHFFFAOYSA-N,2446.0,This molecule is a member of benzamides.,CHEMBL399510,,
+[C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][Ring2][Ring1][Branch1],C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MHIGBKBJSQVXNH-IWVLMIASSA-N,,,CHEMBL249837,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GUCKKCMJTSNWCU-BQBZGAKWSA-N,210320.0,This molecule is a peptide.,CHEMBL2105616,,
+[C][N+1][Branch1][C][O-1][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HGWPFSBHDACWNL-LZYIFBDPSA-N,,,CHEMBL2146145,,
+[C][C@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1],C[C@H]1CCC[C@@H](C)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SDGKUVSVPIIUCF-KNVOCYPGSA-N,,,CHEMBL1517793,,291068.0
+[C][C][C][C][C][C][C][C][N][C][C][C][C][Ring1][Branch1][=O],CCCCCCCCN1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WPPOGHDFAVQKLN-UHFFFAOYSA-N,3033871.0,This molecule is a N-alkylpyrrolidine.,CHEMBL3186828,,
+[C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][=Branch1][C],COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,0.0,,,,,0.0,1.0,0.0,0.0,0.0,,HJPMTDNGLRNDJA-ZVXCBTRXSA-N,21872796.0,"cid is 21872796,compound_name is Methyl 11-hydroxy-16,17-dimethyl-3-oxoandrosta-1,4-diene-17-carboxylate,cid_paras is 21872796,Molecular_Weight is 372.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 372.2300595,Monoisotopic_Mass is 372.2300595,Topological_Polar_Surface_Area is 63.6,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 752.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182413,,
+[C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][=C][C][Ring1][O][=C][Ring1][#C],COc1ccc2cc(CCC(C)=O)ccc2c1,0.0,0.0,,,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,BLXXJMDCKKHMKV-UHFFFAOYSA-N,4409.0,"This molecule is a long acting nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and is used in therapy of chronic arthritis. This molecule has been linked to rare instances of clinically apparent, idiosyncratic drug induced liver disease.",CHEMBL1070,,
+[C][C][=C][C][Branch1][P][N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OCWYEMOEOGEQAN-UHFFFAOYSA-N,,,CHEMBL1880325,,
+[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][C][N][O][C][C@][Ring2][Ring1][O][Branch1][C][C][O].[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][C][N][O][C][C@][Ring2][Ring1][O][Branch1][C][C][O],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GXQFWSKFVUKJCP-OGKGRZBMSA-N,,,,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1],CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LWAFSWPYPHEXKX-UHFFFAOYSA-N,2583.0,"This molecule is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).",CHEMBL839,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=Branch1][C][=O][O],O=C(O)c1cc2ccccc2nc1C(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YHUVMHKAHWKQBI-UHFFFAOYSA-N,,,CHEMBL3187018,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][#N],CCCCCCCCCCCCCCCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RHSBIGNQEIPSCT-UHFFFAOYSA-N,12532.0,This molecule is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It is functionally related to an octadecanoic acid.,CHEMBL1871991,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],CN(C)c1ccc(N=Nc2ccccc2)cc1,1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,JCYPECIVGRXBMO-UHFFFAOYSA-N,6053.0,"This molecule appears as yellow crystalline leaflets or an orange powder. (NTP, 1992)",CHEMBL1090440,,
+[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C],Cc1ncc([N+](=O)[O-])n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBXPYPUJPLLOIN-UHFFFAOYSA-N,3090.0,"These molecules is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to suspicions of it being carcinogenic. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a C-nitro compound and a member of imidazoles.",CHEMBL38938,,
+[C][O][P][Branch1][C][C][=Branch1][C][=O][O][C],COP(C)(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VONWDASPFIQPDY-UHFFFAOYSA-N,12958.0,"This molecule is a clear colorless liquid with a pleasant odor. (NTP, 1992)",CHEMBL2924224,,
+[C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C],C/C=C(C)/C=C/C=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,GQVMHMFBVWSSPF-SOYUKNQTSA-N,5368821.0,"This molecule is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has a role as a semiochemical.",CHEMBL2268552,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2],COC(=O)c1ccc(C(=O)OC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WOZVHXUHUFLZGK-UHFFFAOYSA-N,8441.0,"This molecule appears as white solid or heated colorless liquid. Has no odor. Liquid solidifies in cool water. Solid and liquid sink in water. (USCG, 1999)",CHEMBL1870757,,
+[C][C][=Branch1][C][=O][N][Branch1][C][C][C],CC(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FXHOOIRPVKKKFG-UHFFFAOYSA-N,31374.0,"This molecule appears as a clear colorless liquid with a faint odor similar to ammonia. About the same density as water. Flash point 145 °F. Vapors heavier than air. May by toxic by skin absorption. May irritate eyes and skin., This molecule is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and a monocarboxylic acid amide. It is functionally related to an acetamide., This molecule is a dipolar aprotic solvent and reagent that may be used in the production of fibers and pharmaceuticals, and as a non-aldehyde fixative.",CHEMBL11873,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][#N][=N][Ring1][=N],CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MZZBPDKVEFVLFF-UHFFFAOYSA-N,30773.0,This molecule appears as colorless crystals. Non corrosive when dry. Used as a selective systemic herbicide.,CHEMBL1884229,,
+[C][C][Branch1][C][C][C@H1][Branch1][=C][/C][=C][Branch1][C][\Cl][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,ZXQYGBMAQZUVMI-HQMWCCLBSA-N,,,CHEMBL3183713,,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O],Nc1nc(N)nc(NC2CC2)n1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LVQDKIWDGQRHTE-UHFFFAOYSA-N,47866.0,"This molecule is a triamino-1,3,5-triazine. It has a role as a triazine insecticide and a mouse metabolite.",CHEMBL1231107,,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KAATUXNTWXVJKI-UHFFFAOYSA-N,2912.0,"This molecule is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It is functionally related to a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.",CHEMBL373204,,
+[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)NC(=O)Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XPFRXWCVYUEORT-UHFFFAOYSA-N,4753.0,This molecule is a member of acetamides.,CHEMBL918,,
+[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,,0.0,RGCVKNLCSQQDEP-UHFFFAOYSA-N,4748.0,"This molecule is a phenothiazine and antipsychotic agent, now rarely used in clinical practice. This molecule can cause mild and transient serum enzyme elevations and is a rare cause of clinically apparent acute and chronic cholestatic liver injury.",CHEMBL567,,
+[C][C][C][C@H1][Branch2][Ring1][=C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][O][C][C],CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IPVQLZZIHOAWMC-QXKUPLGCSA-N,107807.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor used in the therapy of hypertension and stable coronary artery disease. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1581,,
+[C][N][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CTJBHIROCMPUKL-WEVVVXLNSA-N,9571009.0,"This molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.",CHEMBL3183651,,
+[C][C][=Branch1][C][=O][C][C][Branch1][C][C][=O],CC(=O)CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRKCREAYFQTBPV-UHFFFAOYSA-N,31261.0,"This molecule appears as a colorless or yellow colored liquid. Less dense than water. Vapors are heavier than air. Used as a solvent in paints and varnishes., These molecules is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate., This molecule is a natural product found in Mangifera indica and Nicotiana tabacum with data available.",CHEMBL191625,,
+[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Zn+2],CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],0.0,,,1.0,,1.0,,,1.0,1.0,1.0,1.0,DUBNHZYBDBBJHD-UHFFFAOYSA-L,3485262.0,This molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It is functionally related to a dimethyldithiocarbamic acid.,CHEMBL1519327,,291472.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=[N+]([O-])c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMAQZIILEGKYQZ-UHFFFAOYSA-N,8489.0,"This molecule appears as pale yellow crystals. Insoluble in water. (NTP, 1992)",CHEMBL166812,,98579.0
+[C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],c1ccc(Nc2ccccc2)cc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,DMBHHRLKUKUOEG-UHFFFAOYSA-N,11487.0,"This molecule is a light tan to brown solid with a pleasant odor. Sinks in water. (USCG, 1999)",CHEMBL38688,,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CC(C)c1ccc(C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTWBUQJHJGUZCY-UHFFFAOYSA-N,326.0,"This molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has a role as an insecticide, a volatile oil component and a plant metabolite. It derives from a hydride of a cumene.",CHEMBL161577,,95504.0
+[C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HXDOZKJGKXYMEW-UHFFFAOYSA-N,31242.0,"This molecule is a member of the class of phenols carrying an ethyl substituent at position 4. It has a role as a fungal xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Podocarpus fasciculus, and other organisms with data available., This molecule is found in arabica coffee. This molecule (4-EP) is a phenolic compound produced in wine and beer by the spoilage yeast Brettanomyces. (Wikipedia). This molecule belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.",CHEMBL108475,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[Zn+2],CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],0.0,0.0,0.0,0.0,,1.0,1.0,,1.0,1.0,1.0,1.0,BOXSVZNGTQTENJ-UHFFFAOYSA-L,8684.0,This molecule is a dermatological sensitizer and allergen. Sensitivity to zinc dibutyldithiocarbamate may be identified with a clinical patch test.,CHEMBL2373108,,
+[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][N][C][#N],CC(C)C(C)(N)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CAOHBROWLMCZRP-UHFFFAOYSA-N,94355.0,"CID is 94355,compound_name is 2-Amino-2,3-dimethylbutanenitrile,cid_paras is 94355,Molecular_Weight is 112.17,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 112.100048391,Monoisotopic_Mass is 112.100048391,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 120.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3182303,,
+[C][C@H1][C][C][C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1],C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,0.0,0.0,,,1.0,1.0,0.0,,0.0,1.0,1.0,1.0,MBMQEIFVQACCCH-LBPRGKRZSA-N,5281576.0,"This molecule appears as white microcrystals or white powder. (NTP, 1992)",,CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,
+[O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],OCc1cccc(Oc2ccccc2)c1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,KGANAERDZBAECK-UHFFFAOYSA-N,26295.0,This molecule is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether.,CHEMBL1869836,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,,,,,,,,1.0,1.0,JAYAGJDXJIDEKI-PTGWOZRBSA-N,656630.0,"This molecule is a natural product found in Digitalis lamarckii, Digitalis grandiflora, and other organisms with data available.",CHEMBL506569,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],Clc1ccccc1CN1CCc2sccc2C1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,PHWBOXQYWZNQIN-UHFFFAOYSA-N,5472.0,"This molecule is an inhibitor of platelet aggregation that is used to decrease the risk of stroke in patients known to have atherosclerosis. This molecule is associated with a low rate of serum enzyme elevations during treatment and has been linked to rare instances of idiosyncratic, clinically apparent acute liver injury.",CHEMBL833,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,AGJBLWCLQCKRJP-UHFFFAOYSA-N,3166.0,This molecule is a member of benzenes.,CHEMBL442444,,
+[C][N][C][C][C][=Branch2][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZCVMWBYGMWKGHF-UHFFFAOYSA-N,3827.0,"Crystals (from ethyl acetate). (NTP, 1992)",CHEMBL534,,
+[C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IQFYYKKMVGJFEH-XLPZGREQSA-N,5789.0,"This molecule is a pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a thymine. It is an enantiomer of a telbivudine.",CHEMBL52609,,
+[C][C][N][Branch1][Ring1][C][C][C][C][S][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,,0.0,WHLUQAYNVOGZST-UHFFFAOYSA-N,11061.0,This molecule is a diarylmethane.,CHEMBL1450486,,274003.0
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@H1][C@H1][Branch1][=Branch2][C][C][C@@][Ring1][=Branch1][Ring1][#Branch2][C][C][=C][Branch1][#Branch2][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C@H1][Ring1][#C][C],C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,WZDGZWOAQTVYBX-XOINTXKNSA-N,444008.0,"This molecule is a synthetic estrogen used for treatment of symptoms of menopause and prevention of osteoporosis. This molecule has been associated with rare instances of acute, clinically apparent liver injury.",CHEMBL2103774,,
+[N][C][C][=C][N][Branch1][N][C@H1][C][S][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C],Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTEGQNOMFQHVDC-RQJHMYQMSA-N,,,CHEMBL18314,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N],CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,0.0,,,,,0.0,0.0,,0.0,0.0,,0.0,GUHPRPJDBZHYCJ-UHFFFAOYSA-N,5468.0,"This molecule is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.",CHEMBL365795,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C][C][C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,,,0.0,,,,,1.0,1.0,YFGQJKBUXPKSAW-XBBQASNWSA-N,,,,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(O)C(=O)[O-].CC(O)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVZLHPXEUGJPAH-UHFFFAOYSA-L,,,,CC(O)C(=O)[O-].CC(O)C(=O)[O-],
+[Ca+2].[Cl-1].[Cl-1],[Ca+2].[Cl-].[Cl-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UXVMQQNJUSDDNG-UHFFFAOYSA-L,5284359.0,"This molecule is a white to off-white solid. Sinks and mixes with water. (USCG, 1999)",CHEMBL1200668,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C],C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C,0.0,0.0,0.0,0.0,1.0,0.0,,1.0,0.0,1.0,0.0,,MECHNRXZTMCUDQ-RKHKHRCZSA-N,5280793.0,"This molecule appears as odorless white crystals. Used as a dietary supplement and food additive. (EPA, 1998)",CHEMBL1536,,
+[C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)OC(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HHBZZTKMMLDNDN-UHFFFAOYSA-N,23294.0,"CID is 23294,compound_name is Di-sec-butyl ether,cid_paras is 23294,Molecular_Weight is 130.23,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 4,Exact_Mass is 130.135765193,Monoisotopic_Mass is 130.135765193,Topological_Polar_Surface_Area is 9.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 53.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184223,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C(O)C=Cc1ccc(O)c(O)c1,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QAIPRVGONGVQAS-UHFFFAOYSA-N,2518.0,"This molecule is a natural product found in Plantago media, Prunus mume, and other organisms with data available.",CHEMBL3181904,,
+[C][C][C][O][C][C][O][C][C][O],CCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DJCYDDALXPHSHR-UHFFFAOYSA-N,,,,CCCOCCOCCO,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XASIMHXSUQUHLV-UHFFFAOYSA-N,2536.0,"This molecule is a benzoate ester resulting from the formal condensation of the carboxy group of 4-guanidinobenzoic acid with the hydroxy group of 2-(dimethylamino)-2-oxoethyl (4-hydroxyphenyl)acetate. It is a potent inhibitor of the human transmembrane protease serine 2 (TMPRSS2) and its mesylate salt is currently under investigation for its effectiveness in COVID-19 patients. It has a role as an anticoronaviral agent, a serine protease inhibitor, an antifibrinolytic drug, an anti-inflammatory agent, an antiviral agent, an antihypertensive agent and an antineoplastic agent. It is a tertiary carboxamide, a carboxylic ester, a diester, a member of guanidines and a benzoate ester. It is functionally related to a 4-guanidinobenzoic acid. It is a conjugate base of a camostat(1+).",CHEMBL590799,,
+[C][C][O][C][=N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P],CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.0,0.0,0.0,,,,,,0.0,,1.0,,GHOSNRCGJFBJIB-UHFFFAOYSA-N,2540.0,This molecule is a member of biphenyls.,CHEMBL1014,,
+[C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C],CC(CC(=O)O)CC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OILUAKBAMVLXGF-UHFFFAOYSA-N,90960.0,This molecule is a medium-chain fatty acid.,CHEMBL3182142,,
+[C][=C][C][Branch1][S][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring1][#C][O][C][C][C][O][Ring1][Ring1],c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,0.0,0.0,0.0,,0.0,0.0,,1.0,1.0,1.0,0.0,1.0,AHIPJALLQVEEQF-UHFFFAOYSA-N,,,CHEMBL3185547,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(=O)c1ccc2ccccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XSAYZAUNJMRRIR-UHFFFAOYSA-N,7122.0,This molecule is a naphthyl ketone that is naphthalene substituted at position 2 by an acetyl group.,CHEMBL3183700,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=O],C=C(C)C(=O)OCCOC(=O)CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBDVWXAVKPRHCU-UHFFFAOYSA-N,,,CHEMBL3188313,,
+[C][O][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2],COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LNGAGQAGYITKCW-ZKCHVHJHSA-N,,,CHEMBL3186827,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CCOC(=O)C(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HHEIMYAXCOIQCJ-UHFFFAOYSA-N,19838.0,"CID is 19838,compound_name is Ethyl pivalate,cid_paras is 19838,Molecular_Weight is 130.18,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 130.099379685,Monoisotopic_Mass is 130.099379685,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 100.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL31767,,
+[O][=C][/C][=C][/C][=C][C][=C][O][Ring1][Branch1],O=C/C=C/c1ccco1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZIRCHXYMBFNFD-HNQUOIGGSA-N,1549521.0,"This molecule is a light brown powder. Cinnamon odor. (NTP, 1992)",CHEMBL1994615,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,,0.0,1.0,,,,1.0,,,,,AEZLAQZYZLLTIV-UHFFFAOYSA-N,,,CHEMBL3134308,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,,,1.0,,,,1.0,,,,,IEKPEVWFUIKZFI-UHFFFAOYSA-N,,,CHEMBL3188094,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl],CCCCCCCCCCCCCCCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CLWAXFZCVYJLLM-UHFFFAOYSA-N,,,CHEMBL3184566,,
+[C][C][C][C][C][C][C][C][C][I],CCCCCCCCCI,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,OGSJMFCWOUHXHN-UHFFFAOYSA-N,,,CHEMBL3184063,,
+[C][C][C][C][C][C][C][C][C][C][C][C][I],CCCCCCCCCCCCI,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GCDPERPXPREHJF-UHFFFAOYSA-N,,,CHEMBL3181940,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P],CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0.0,,0.0,,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,NVLSIZITFJRWPY-ONEGZZNKSA-N,5377793.0,This molecule is a substituted aniline. It has a role as a fluorochrome.,CHEMBL84003,,
+[C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O],COC(=O)/C=C\C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NKHAVTQWNUWKEO-IHWYPQMZSA-N,5369209.0,"This molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxy groups of fumaric acid with methanol. Is is a metabolite of dimethyl fumarate and used for the the treatment of patients with relapsing multiple sclerosis (MS). It also induces the NFE2L2 (Nrf2) transcription factor by binding to KEAP1. It has a role as an immunomodulator, an antioxidant and a drug metabolite. It is an enoate ester, a methyl ester and a dicarboxylic acid monoester. It is functionally related to a fumaric acid.",CHEMBL3181865,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=C][Ring1][=N],CC(C)c1ccc2cc(C(C)C)ccc2c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GWLLTEXUIOFAFE-UHFFFAOYSA-N,32241.0,This molecule is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical.,CHEMBL3182870,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTZQAGJQAFMTAQ-UHFFFAOYSA-N,7165.0,"This molecule is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a flavouring agent, a fragrance and a volatile oil component. It is a benzoate ester and an ethyl ester.",CHEMBL510714,,
+[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C],CC(=O)OCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MLFHJEHSLIIPHL-UHFFFAOYSA-N,31276.0,"This molecule is an oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced. (USCG, 1999), This molecule is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Nicotiana bonariensis, and other organisms with data available., This molecule is found in apple. This molecule is present in many fruit aromas, especially banana. This molecule is used in banana flavouring. Isoamyl acetate has a strong odor (similar to Juicy Fruit or a pear drop) which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. This molecule belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).",CHEMBL42013,,
+[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCOC(=O)C=Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,JFHCDEYLWGVZMX-UHFFFAOYSA-N,5273467.0,"This molecule is a pale yellow liquid with iridescent sheen. (NTP, 1992)",CHEMBL3183801,,
+[O][=C][NH1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=c1[nH]ncc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IJAPPYDYQCXOEF-UHFFFAOYSA-N,8394.0,This molecule is a member of phthalazines.,CHEMBL124706,,74164.0
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCCCCC[N+](C)(C)C,0.0,,0.0,,,,,,,,,,PDSVZUAJOIQXRK-UHFFFAOYSA-N,,,CHEMBL1179998,,
+[C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O],CCOCCOCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FPZWZCWUIYYYBU-UHFFFAOYSA-N,8165.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL3185106,,
+[C][C][C][C][O][C][C][O][C][Branch1][C][C][=O],CCCCOCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NQBXSWAWVZHKBZ-UHFFFAOYSA-N,8160.0,"This molecule is a colorless liquid with a weak fruity odor. Floats and mixes slowly with water. (USCG, 1999)",CHEMBL2141776,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C],CCCCCCCCCCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YWFWDNVOPHGWMX-UHFFFAOYSA-N,8168.0,"This molecule appears as a clear yellow liquid with a fishlike odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.",CHEMBL109737,,65418.0
+[C][C][C][C][C][C][O][C][C][O],CCCCCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UPGSWASWQBLSKZ-UHFFFAOYSA-N,,,CHEMBL3188016,,
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C],CC(=O)C=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SHOJXDKTYKFBRD-UHFFFAOYSA-N,8858.0,"This molecule appears as a colorless, oily liquid with a pungent honey-like odor. Flash point 87 °F. Less dense than water and slightly soluble in water. Vapors heavier than air. Used in paint removers, as a solvent for plastics, and as an insect repellent.",CHEMBL3185916,,
+[C][N][C][=C][Branch1][C][O][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][C][C][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN1c2c(O)nc(N)nc2NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,ZNOVTXRBGFNYRX-UHFFFAOYSA-L,,,,CN1c2c(O)nc(N)nc2NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O],CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,DJWYOLJPSHDSAL-UHFFFAOYSA-N,4677.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.,CHEMBL3184321,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CITHEXJVPOWHKC-UHFFFAOYSA-N,26197.0,These molecules is a phosphatidylcholine where the phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl).,CHEMBL316257,,
+[Cl][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring2][Ring1][Branch1],Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,0.0,0.0,1.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,UGFHIPBXIWJXNA-UHFFFAOYSA-N,60652.0,This molecule is a member of benzimidazoles.,CHEMBL389433,,
+[C][C][=C][C][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][S][C][=C][C][=N][C][=C][Ring1][=Branch1],Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,0.0,1.0,XHWRWCSCBDLOLM-UHFFFAOYSA-N,135400184.0,This molecule is under investigation in clinical trial NCT00012324 (This molecule Dihydrochloride Compared With Doxorubicin in Treating Patients With Recurrent or Unresectable Liver Cancer).,CHEMBL320775,,
+[C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F],CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,DDVNRFNDOPPVQJ-HQJQHLMTSA-N,656612.0,"This molecule is a carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a member of cyclopropanes, an organochlorine compound and an organofluorine compound. It is functionally related to a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.",CHEMBL3184657,,
+[N][=C][Branch1][#C][N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,MOOFYEJFXBSZGE-UHFFFAOYSA-N,,,CHEMBL2355158,,
+[C][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC(O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,OVGORFFCBUIFIA-UHFFFAOYSA-N,3338.0,This molecule is a member of benzenes.,CHEMBL2104321,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O],CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QLAJPGCDKRPRKU-UYTYNIKBSA-N,,,CHEMBL3185187,,
+[C][C][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C],CC#Cc1cc(C)nc(Nc2ccccc2)n1,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,CIFWZNRJIBNXRE-UHFFFAOYSA-N,86296.0,"This molecule is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide.",CHEMBL2269513,,
+[Cl][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1],Cl[Hg]c1ccccc1,0.0,,,,,1.0,1.0,1.0,,1.0,,1.0,AWGTVRDHKJQFAX-UHFFFAOYSA-M,7511.0,"This molecule is an organomercuric compound. Mercury is a heavy, silvery d-block metal and one of six elements that are liquid at or near room temperature and pressure. It is a naturally occuring substance, and combines with other elements such as chlorine, sulfur, or oxygen to form inorganic mercury compounds (salts). Mercury also combines with carbon to make organic mercury compounds. (L1)",,Cl[Hg]c1ccccc1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(O)CC(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHIQHXFUZVPYII-UHFFFAOYSA-N,288.0,This molecule is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a butyrate. It is a conjugate base of a carnitinium.,CHEMBL172513,,
+[C][C@H1][C][C][C@][Branch1][Branch1][N][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@H1][Ring2][Branch1][=Branch1][C][C][C@][Ring2][Branch1][#Branch2][Branch1][C][C][C@H1][Ring2][Branch1][=C][C@@H1][Ring2][=Branch1][Ring1][C],C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,0.0,,,,,1.0,,,,,,,REJLGAUYTKNVJM-SGXCCWNXSA-N,28523.0,"This molecule is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic, a glycoside and a glycoalkaloid. It is functionally related to a tomatidine.",CHEMBL525778,,
+[O][=N][N][C][C][C][C][Ring1][Branch1],O=NN1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNYADZVDBIBLJJ-UHFFFAOYSA-N,13591.0,This molecule is a yellow liquid found in certain food products and tobacco smoke. Probably a carcinogen.,CHEMBL351175,,
+[C][C@H1][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,0.0,0.0,,0.0,0.0,0.0,,,0.0,,0.0,1.0,ZQHYKVKNPWDQSL-KNXBSLHKSA-N,443405.0,This molecule is a benzazocine.,CHEMBL316632,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][#C][C][C][N][N][=N][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][Ring1],CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IDBPHNDTYPBSNI-UHFFFAOYSA-N,51263.0,"This molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.",CHEMBL634,,
+[C][C][Branch1][C][C][=C][C][N][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C@@H1][Ring1][N][C].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.O=C(O)CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KFPNZIZLGZZGHO-DTOXXUQYSA-N,12259683.0,"cid is 12259683,compound_name is (-)-Pentazocine succinate,cid_paras is 12259683,Molecular_Weight is 403.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 403.23587315,Monoisotopic_Mass is 403.23587315,Topological_Polar_Surface_Area is 98.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 506,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL5483020,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.O=C(O)CCC(=O)O,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=Cc1ccccc1O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SMQUZDBALVYZAC-UHFFFAOYSA-N,6998.0,"Liquid; colorless or pale yellow; bitter almond odor. Sinks and mixes slowly in water. (USCG, 1999), This molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite., This molecule is a natural product found in Castanopsis cuspidata, Cinnamomum sieboldii, and other organisms with data available., This molecule is found in common buckwheat. This molecule is present in cinnamon (Cinnamomum versum). This molecule is a flavouring ingredient.",CHEMBL108925,,64012.0
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C],CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C,0.0,0.0,0.0,,,0.0,,,0.0,0.0,0.0,0.0,MLQRZXNZHAOCHQ-SIKLNZKXSA-N,61996.0,"This molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.",CHEMBL2365733,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C],CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C,0.0,0.0,0.0,0.0,,0.0,,,0.0,,0.0,0.0,MLQRZXNZHAOCHQ-UGKGYDQZSA-N,61996.0,"This molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.",CHEMBL290411,,19119.0
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,,0.0,,0.0,,1.0,0.0,0.0,,0.0,OJCZPLDERGDQRJ-UHFFFAOYSA-N,65494.0,This molecule is an anilide.,CHEMBL1201163,,
+[C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,KXUBAVLIJFTASZ-UHFFFAOYSA-N,62300.0,"This molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide.",CHEMBL2355317,,
+[C][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O],CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OVRNDRQMDRJTHS-RTRLPJTCSA-N,439174.0,This molecule is the D isomer of N-acetylglucosamine. It has a role as a bacterial metabolite. It is a N-acetylglucosamine and a N-acetyl-D-hexosamine.,CHEMBL240524,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NGTVDHYUFBKWID-UHFFFAOYSA-N,62281.0,This molecule is an analog of fentanyl with opioid analgesic properties.,CHEMBL2022411,,
+[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,POQDXIFVWVZVML-UHFFFAOYSA-N,252141.0,"This molecule is a fentanyl analog opioid that was on the list of Schedule I drugs in America in 1985 due to its structural similarity to fentanyl. In 2010 it was removed from the list after it was found to have minimal opioid activity. Benzylfentanyl has a Ki of 213nM at the mu opioid receptor, binding around 200x less strongly than fentanyl itself.",CHEMBL172155,,
+[C][C][Branch1][C][C][Br],CC(C)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NAMYKGVDVNBCFQ-UHFFFAOYSA-N,6358.0,This molecule is an organobromide compound. It is used for introducing the isopropyl functional group in organic synthesis. This molecule is sometimes used as an alternative to ozone-depleting cleaning solvents such as chlorofluorocarbons. This molecule is prepared by heating isopropanol with hydrobromic acid.,CHEMBL451810,,
+[C][=C][C][Branch1][Ring1][C][Cl][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,0.0,,0.0,,1.0,1.0,,1.0,0.0,1.0,1.0,,OEJNXTAZZBRGDN-UHFFFAOYSA-N,5284469.0,This molecule was one of the most heavily used pesticides in the United States in the 1970s and early 1980s. It was used primarily to control insect pests on cotton and other crops in the southern United States. Other uses included controlling insect pests on livestock and killing unwanted fish in lakes. This molecule was banned for all registered uses by 1990. This molecule is made by reacting chlorine gas with a substance called camphene. The resulting product (toxaphene) is a mixture of hundreds of different chlorinated camphenes and related chemicals.,CHEMBL1566504,,
+[C][=C][C][S][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P],C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VGLGVJVUHYTIIU-UHFFFAOYSA-N,2122.0,This molecule is a benzothiadiazine.,CHEMBL599870,,
+[C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],Cc1ccc(NC(N)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMSHKWHLXNDUST-UHFFFAOYSA-N,12148.0,"This molecule appears as colorless crystals. (NTP, 1992)",CHEMBL3187464,,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=Branch1][#C][=C][Branch1][Ring2][/C][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,,0.0,1.0,,0.0,0.0,,0.0,,,0.0,IWEQQRMGNVVKQW-OQKDUQJOSA-N,3005572.0,This molecule is a stilbenoid. It has a role as an anticoronaviral agent.,CHEMBL1200675,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YXFVVABEGXRONW-UHFFFAOYSA-N,1140.0,"This molecule is a clear, colorless liquid with a distinctive smell. This molecule occurs naturally in crude oil and in the tolu tree. It is also produced in the process of making gasoline and other fuels from crude oil and making coke from coal. This molecule is used in making paints, paint thinners, fingernail polish, lacquers, adhesives, and rubber and in some printing and leather tanning processes., This molecule appears as a clear colorless liquid with a characteristic aromatic odor. Flash point 40 °F. Less dense than water (7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. May be toxic by inhalation, ingestion or skin contact. Used in aviation and automotive fuels, as a solvent, and to make other chemicals., This molecule is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes., This molecule is a colorless, liquid that is immiscible in water. It is a mono-substituted benzene derivative used in veterinary medicine as a treatment for various parasites in dogs and cats., This molecule is added to gasoline, used to produce benzene, and used as a solvent. Exposure to toluene may occur from breathing ambient or indoor air affected by such sources. The central nervous system (CNS) is the primary target organ for toluene toxicity in both humans and animals for acute (short-term) and chronic (long-term) exposures. CNS dysfunction and narcosis have been frequently observed in humans acutely exposed to elevated airborne levels of toluene; symptoms include fatigue, sleepiness, headaches, and nausea. CNS depression has been reported to occur in chronic abusers exposed to high levels of toluene. Chronic inhalation exposure of humans to toluene also causes irritation of the upper respiratory tract and eyes, sore throat, dizziness, and headache. Human studies have reported developmental effects, such as CNS dysfunction, attention deficits, and minor craniofacial and limb anomalies, in the children of pregnant women exposed to high levels of toluene or mixed solvents by inhalation. EPA has concluded that that there is inadequate information to assess the carcinogenic potential of toluene., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to one methyl group. This molecule is used a solvent or as a chemical intermediate in various industrial applications. Rapid inhalation of high concentrations of toluene can cause severe neurological complications., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is found in allspice. This molecule is isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia).This molecule, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. (Wikipedia). This molecule has been shown to exhibit beta-oxidant, depressant, hepatoprotective, anesthetic and neurotransmitter functions (A7693, A7694, A7695, A7696, A7697).",CHEMBL9113,,
+[C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][N][=C][=O],Cc1ccc(N=C=O)cc1N=C=O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,DVKJHBMWWAPEIU-UHFFFAOYSA-N,11443.0,"This molecule exists in two isomeric forms (2,4-toluene diisocyanate and 2,6-toluene diisocyanate) which have similar properties and effects. This molecule is produced commercially as an 80:20 (2,4-toluene diisocyanate:2,6-toluene diisocyanate) mixture of the two isomers. At room temperature, the mixture is a clear, pale yellow liquid with a sharp, pungent odor. It should be stored under refrigeration, away from light and moisture in a tightly closed container under an inert atmosphere. This molecule is insoluble in water and miscible with most common organic solvents.",CHEMBL1086446,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O],Cc1ccccc1S(N)(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YCMLQMDWSXFTIF-UHFFFAOYSA-N,,,CHEMBL176892,,
+[C][SiH1][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C],C[SiH](O[Si](C)(C)C)O[Si](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QNWOFLWXQGHSRH-UHFFFAOYSA-N,,,CHEMBL3988892,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C],CCOc1ccccc1OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QZYDOKBVZJLQCK-UHFFFAOYSA-N,,,CHEMBL2252466,,
+[C][N][C][N][C][N][Ring1][=Branch1][C][N][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1],C1N2CN3CN1CN(C2)C3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VKYKSIONXSXAKP-UHFFFAOYSA-N,4101.0,"This molecule appears as odorless white crystalline powder or colorless lustrous crystals. Sublimes in a vacuum at about 505 °F with some decomposition. Solutions are strong bases (pH of 0.2 molar aqueous solution is 8.4). (NTP, 1992)",CHEMBL1201270,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][N][Branch1][C][C][C],Cc1cc(Cl)ccc1N=CN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,STUSTWKEFDQFFZ-UHFFFAOYSA-N,22544.0,"This molecule is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.",CHEMBL3186141,,
+[SbH6+3],[SbH6+3],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FAWGZAFXDJGWBB-UHFFFAOYSA-N,104894.0,This molecule is a monoatomic trication and an elemental antimony.,,[SbH6+3],
+[O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][C][O][N+1][=Branch1][C][=O][O-1],O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TZRXHJWUDPFEEY-UHFFFAOYSA-N,6518.0,"This molecule appears as white crystals. Density 1.75 g / cm3. Melting point 138-140 °C. Detonates at 210 °C. An extremely dangerous explosive, particularly when dry. Especially sensitive to shock and heat. Primary hazard is blast of an instantaneous explosion, not flying projectiles or fragments.",CHEMBL466659,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XBEADGFTLHRJRB-UHFFFAOYSA-N,23194.0,"This molecule appears as a colorless liquid with a mild odor. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",CHEMBL3182307,,
+[C][N][C][Branch1][C][N][=C][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][=O],Cn1c(N)c(N=O)c(=O)n(C)c1=O,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MGBDANYXBKROBW-UHFFFAOYSA-N,10631376.0,"cid is 10631376,compound_name is 6-Amino-1,3-dimethyl-5-(oxoamino)pyrimidine-2,4-dione,cid_paras is 10631376,Molecular_Weight is 185.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 185.05667502,Monoisotopic_Mass is 185.05667502,Topological_Polar_Surface_Area is 96.1,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 322,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1608694,,
+[C][N+1][Branch1][C][O-1][C][C][O][C][C][Ring1][#Branch1],C[N+]1([O-])CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LFTLOKWAGJYHHR-UHFFFAOYSA-N,82029.0,This molecule is a morpholine N-oxide resulting from the oxidation of the amino group of N-methylmorpholine.,CHEMBL3184330,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,LCCNCVORNKJIRZ-UHFFFAOYSA-N,991.0,"This molecule is a yellow-to-brown liquid with an odor of garlic. It is often dissolved in a hydrocarbon solvent before use. Parathion itself is not volatile. It is almost insoluble in water, slightly soluble in petroleum oils, and miscible with many organic solvents.",CHEMBL261919,,
+[C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,,0.0,CJAVTWRYCDNHSM-UHFFFAOYSA-N,2318.0,This molecule is a benzoate ester.,CHEMBL400599,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BPLBGHOLXOTWMN-MBNYWOFBSA-M,6426739.0,This molecule is a penicillinate anion. It is a conjugate base of a phenoxymethylpenicillin.,,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-],
+[C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BBABSCYTNHOKOG-UHFFFAOYSA-N,15767.0,"This molecule appears as needles or white crystals. (NTP, 1992)",CHEMBL3182755,,
+[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClC(Cl)C(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BNIXVQGCZULYKV-UHFFFAOYSA-N,6419.0,This molecule appears as a colorless liquid with a chloroform-like odor. Insoluble in water and denser than water. Toxic by inhalation and ingestion. May irritate skin and eyes. Used as a solvent.,CHEMBL350040,,
+[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,LKPLKUMXSAEKID-UHFFFAOYSA-N,6720.0,This molecule appears as crystalline pale yellow to white solid or powder with a musty moth ball odor. Insoluble in water and denser than water. Hence sinks in water.,CHEMBL468759,,
+[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],Nc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALYNCZNDIQEVRV-UHFFFAOYSA-N,978.0,"This molecule appears as colorless crystals that discolor on exposure to light and air. (NTP, 1992)",CHEMBL542,,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Nc1nc2ccccc2s1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UHGULLIUJBCTEF-UHFFFAOYSA-N,8706.0,"This molecule is an odorless gray to white powder. (NTP, 1992)",CHEMBL329785,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][=C][Ring1][N],COc1ccc(OC)c(C[C@H](C)N)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LATVFYDIBMDBSY-QMMMGPOBSA-N,12262506.0,"cid is 12262506,compound_name is (+)-2,5-Dimethoxyamphetamine,cid_paras is 12262506,Molecular_Weight is 195.26,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 195.125928785,Monoisotopic_Mass is 195.125928785,Topological_Polar_Surface_Area is 44.5,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 163,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3301866,,
+[C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],CCCCCCc1ccc(O)cc1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,WFJIVOKAWHGMBH-UHFFFAOYSA-N,3610.0,"This molecule appears as pale-yellow viscous liquid (that becomes solid on standing at room temperature) or a peach colored powder. Pungent faintly fatty odor. Sharp astringent taste. (NTP, 1992)",CHEMBL443605,,
+[C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N],CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UBQYURCVBFRUQT-UHFFFAOYSA-N,2973.0,This molecule is a parenterally administered iron chelating agent used to treat transfusion related chronic iron overload. This molecule rarely causes serum aminotransferase elevations during therapy and has not been convincingly linked to instances of clinically apparent liver injury.,CHEMBL556,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUFNQYOELLVIPL-UHFFFAOYSA-M,,,,O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],
+[C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C],CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,QJRSPJSHRYYBJL-UHFFFAOYSA-N,,,CHEMBL3184937,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/N][=N][/C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][/N][=N][/C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C][C][=C][Ring2][Ring1][=N],COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,DTRJDURRPWBDEY-BQASJOSNSA-M,,,,COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1,
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][Ring1][O],CC1(C)Cc2cccc(N)c2O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LMTIGABGABPAGU-UHFFFAOYSA-N,,,CHEMBL3185165,,
+[N][C][=Branch1][C][=O][C][C][C@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O],NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMTMBDXEKMXETQ-VIFPVBQESA-N,,,CHEMBL3303794,,
+[C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O],CCCCC(C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVKMFSAVYPAZTQ-UHFFFAOYSA-N,20653.0,This molecule is a medium-chain fatty acid.,CHEMBL1789229,,
+[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],O=C1CCCN1C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PZYDAVFRVJXFHS-UHFFFAOYSA-N,,,CHEMBL3183929,,
+[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][Cl],Cc1ccc(Cl)c(N)c1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AYVZXDFCFQSWJD-UHFFFAOYSA-N,,,CHEMBL3184053,,
+[N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][O][C][Ring1][O][=C][Ring1][#C][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DIAXRUOBYBLEJE-GHVJWSGMSA-M,,,,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccccc1C(F)(F)F,
+[C][O][C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2],COCc1ccc(COC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DAJPMKAQEUGECW-UHFFFAOYSA-N,,,CHEMBL3181980,,
+[N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][=C],Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MLPWLRUWQJVULT-UHFFFAOYSA-N,22574.0,"This molecule is a brown powder. (NTP, 1992)",CHEMBL144614,,87143.0
+[C][=C][C][C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,FXCYGAGBPZQRJE-ZHACJKMWSA-N,5365976.0,This molecule is a sesquiterpenoid.,CHEMBL3184724,,
+[O][=C][N][C][C][C][C][C][Ring1][=Branch1],O=CN1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEWLNYSYJNLUOO-UHFFFAOYSA-N,17429.0,This molecule is a member of piperidines.,CHEMBL1232817,,
+[C][C@@H1][C][C][Branch2][=Branch1][Ring1][O][C][C][C@@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][C][C@@][Ring2][Ring1][C][C][C@@][Ring2][Ring1][#Branch1][Ring1][Ring1][C][C][C@][Ring2][Ring1][N][Branch1][C][C][C][Ring2][Ring1][S][Ring2][Ring2][Ring2][O][C][Branch1][C][O][C][Branch1][C][C][O][C][Ring2][Ring2][=Branch2][Ring1][Ring2],C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,GQLUAQZLAZUHEL-NKMZKCBCSA-N,6537499.0,"This molecule is a natural product found in Actaea elata, Actaea cimicifuga, and other organisms with data available.",CHEMBL1455972,,
+[O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O],O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YDDGKXBLOXEEMN-IABMMNSOSA-N,5281764.0,This molecule is an organooxygen compound. It has a role as a HIV-1 integrase inhibitor and a geroprotector. It is functionally related to a tetracarboxylic acid.,CHEMBL282731,,14803.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,0.0,,0.0,,,0.0,1.0,1.0,,,1.0,,PSILZZNMGXTOOP-UHFFFAOYSA-N,,,CHEMBL3188403,,
+[C][C][=C][C][=C][O][C][Branch2][Ring2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][P][=C][Ring2][Ring2][Branch1],Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,,GJRPAGNTTAPJCC-UHFFFAOYSA-N,9850056.0,This molecule is a member of benzofurans.,CHEMBL3187915,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][S][Ring1][=N][=N][Ring2][Ring1][C],O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,QUKKMGJVXHURCY-UHFFFAOYSA-N,,,CHEMBL3301767,,
+[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][C@H1][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][N][Ring1][#C][C][C@H1][C@@H1][Ring1][#Branch2][N][Ring1][Ring1][C][Branch1][C][C][=O],COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O,0.0,,0.0,,,0.0,,,0.0,0.0,0.0,1.0,BUZDGGFWWPZBIN-MSIWLMLLSA-N,,,CHEMBL3183145,,
+[C][C][NH1][C][=N][C][=Ring1][Branch1][C][C@H1][C][C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][Ring1][=C][=O],Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,AEKQMJRJRAHOAP-CYBMUJFWSA-N,208947.0,"This molecule is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterotricyclic compound.",CHEMBL2104639,,
+[C][C][O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][O],Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,0.0,0.0,1.0,1.0,,0.0,,,0.0,0.0,1.0,0.0,GCAOVMKRBUCSET-UHFFFAOYSA-N,,,CHEMBL3182231,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1],COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJAPPCJXQFKMJL-UHFFFAOYSA-N,,,CHEMBL3188396,,
+[O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCc1ccccc1,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WRMNZCZEMHIOCP-UHFFFAOYSA-N,6054.0,"This molecule is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes., This molecule is used also as an aromatic essence and preservative in pharmaceutics and perfumery., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Lonicera japonica, and other organisms with data available.",CHEMBL448500,,
+[N][C][=O],NC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZHNUHDYFZUAESO-UHFFFAOYSA-N,713.0,"This molecule appears as a colorless liquid with a faint odor of ammonia. Denser than water. Freezing point 36 °F. (USCG, 1999), This molecule is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It is functionally related to a formic acid. It is a tautomer of a formimidic acid.",CHEMBL266160,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],COC(=O)c1ccccc1C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NIQCNGHVCWTJSM-UHFFFAOYSA-N,8554.0,"This molecule appears as a water-white liquid without significant odor. Denser than water and insoluble in water. Hence sinks in water. Flash point 300 °F. Eye contact may produce severe irritation and direct skin contact may produce mild irritation. Used in the manufacture of a variety of products including plastics, insect repellents, safety glass, and lacquer coatings.",CHEMBL323348,,
+[N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],NC(Cc1ccc(F)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XWHHYOYVRVGJJY-UHFFFAOYSA-N,4654.0,"This molecule appears as white powder or white shiny flakes. (NTP, 1992)",CHEMBL3185250,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,0.0,,1.0,0.0,,0.0,,,,0.0,1.0,0.0,LOTKRQAVGJMPNV-UHFFFAOYSA-N,6264.0,"This molecule appears as clear yellow crystals or yellow crystalline solid. (NTP, 1992)",CHEMBL167423,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][F],O=C(Cl)c1ccccc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RAAGZOYMEQDCTD-UHFFFAOYSA-N,9808.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1606202,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCCCCCC1CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IFYYFLINQYPWGJ-UHFFFAOYSA-N,12813.0,"This molecule is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.",CHEMBL365740,,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CNc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYDNPESBYVVLBO-UHFFFAOYSA-N,7671.0,"This molecule is a white crystalline solid. (NTP, 1992), This molecule is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It is functionally related to a formamide., This molecule is a natural product found in Citrus deliciosa and Citrus reticulata with data available.",CHEMBL1232659,,
+[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1.0,1.0,0.0,,1.0,1.0,0.0,1.0,0.0,0.0,0.0,,XWALNWXLMVGSFR-HLXURNFRSA-N,6300.0,This molecule is an organic molecular entity.,CHEMBL1418176,,
+[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,GZHFODJQISUKAY-UHFFFAOYSA-N,4097.0,This molecule is a member of xanthenes.,CHEMBL1201264,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OC(C)C[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NZWOPGCLSHLLPA-UHFFFAOYSA-N,1993.0,"This molecule is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is a quaternary ammonium ion and an acetate ester.",CHEMBL978,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Cc1ccccc1-n1c(C)nc2ccccc2c1=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,JEYCTXHKTXCGPB-UHFFFAOYSA-N,6292.0,"This molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative., This molecule is a sedative-hypnotic drug that is similar in effect to barbiturates, a general central nervous system depressant. The sedative-hypnotic activity was first noted by Indian researchers in the 1950s and in 1962 methaqualone itself was patented in the US by Wallace and Tiernan. Its use peaked in the early 1970s as a hypnotic, sedative, and muscle relaxant commonly used for insomnia. It has also been used illegally as a recreational drug, commonly known as Quaaludes, Sopors, Ludes or Mandrax (particularly in the 1970s in North America) depending on the manufacturer. Since at least 2001, it has been widely used in South Africa, where it is commonly referred to as ""smarties"" or ""geluk-tablette"" (meaning happy tablets). Clandestinely produced methaqualone is still seized by government agencies and police forces around the world., This molecule is a sedative, hypnotic agent that was used for insomnia, but was taken off of the market, in the U.S., in 1983 due to its high risk of abuse.(NCI)",CHEMBL282052,,
+[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][Ring2][Branch1][C][C][C],CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SBNFWQZLDJGRLK-UHFFFAOYSA-N,4767.0,This molecule is a pale yellow to yellow-brown liquid. Non corrosive. Used as an insecticide.,CHEMBL1322884,,
+[C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],COC(=O)/C=C(\C)OP(=O)(OC)OC,0.0,0.0,0.0,1.0,,,0.0,,0.0,,0.0,0.0,GEPDYQSQVLXLEU-AATRIKPKSA-N,5355863.0,"This molecule is a pale yellow to orange liquid, with a weak odor. Used as an insecticide and acaricide on vegetables, alfalfa, deciduous fruits and nuts. (EPA, 1998) May be found in the form of a dry mixture where the liquid is absorbed onto a dry carrier.",CHEMBL1903674,,
+[C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FFSAXUULYPJSKH-UHFFFAOYSA-N,10315.0,"These molecules is synthetic agents containing the phenyl-1-butanone group, most These moleculess are neuroleptic (antipsychotic) drugs, such as haloperidol, droperidol, or azaperone, that control schizophrenic symptoms (hallucinations, delusions, dementia). Most antipsychotic agents interfere with neurotransmitter functions, usually blocking dopamine receptors, and induce behavioral, endocrine, motor-kinetic effects. (NCI04)",CHEMBL193524,,
+[O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][C][C][O][Ring1][=N],O=P1(N(CCCl)CCCl)NCCCO1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMSMOCZEIVJLDB-UHFFFAOYSA-N,2907.0,This molecule is a fine white crystalline powder. Odorless with a slightly bitter taste. Melting point 41-45 °C. A 2% solution has pH of 4 to 6. Used medicinally as an antineoplastic agent.,CHEMBL88,,
+[C][C@H1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring2][Ring1][Ring1],C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.0,0.0,0.0,1.0,,0.0,,,,0.0,,1.0,YPHMISFOHDHNIV-FSZOTQKASA-N,6197.0,"This molecule appears as colorless crystals. Used as a fungicide and as a anticancer drug. (EPA, 1998)",CHEMBL123292,,71542.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],CCS(=O)(=O)CCSP(=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PZIRJMYRYORVIT-UHFFFAOYSA-N,28213.0,This molecule is a sulfone.,CHEMBL1871365,,
+[C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1],C1CCC2OC2C1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,ZWAJLVLEBYIOTI-UHFFFAOYSA-N,9246.0,This molecule is a natural product found in Mangifera indica with data available.,CHEMBL1361659,,
+[O][=C][C][=C][C][C][C][Ring1][=Branch1],O=C1C=CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FWFSEYBSWVRWGL-UHFFFAOYSA-N,13594.0,"This molecule is a cyclohexenone having its C=C double bond at the 2-position., This molecule is a natural product found in Solanum stuckertii and Lindera glauca with data available.",CHEMBL1439332,,
+[C][C][C][C][C][Ring1][Branch1],C1CCCC1,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGSFGYAAUTVSQA-UHFFFAOYSA-N,9253.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point of -35 °F. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound., This molecule is a natural product found in Oryza sativa and Senna sophera with data available., This molecule is a cyclic hydrocarbon. It is a component of gasoline and is used in the manufacture of synthetic resins and rubber adhesives, and also as a blowing agent in the manufacture of polyurethane insulating foam. (L1298)",CHEMBL1370850,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][O][C][Ring1][=N],c1cc2c3c(c1)ccc1cccc(c13)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,RKZDZWJDQTZDLD-UHFFFAOYSA-N,,,CHEMBL1491899,,
+[C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S],Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,DKYVVNLWACXMDW-UHFFFAOYSA-N,6633.0,"Yellowish-brown fused mass or white crystalline solid. Little or no odor. (NTP, 1992)",CHEMBL1371652,,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],N#Cc1ccccc1C#N,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XQZYPMVTSDWCCE-UHFFFAOYSA-N,7042.0,"This molecule is a chemical compound of cyanide. It is used as a precursor to phthalocyanine pigments (which are precursors to the blue dye in jeans), fluorescent brighteners, and photographic sensitizers. (L611)",CHEMBL3185350,,
+[C][C][=C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC1=CC[C@H](C(C)C)C=C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,OGLDWXZKYODSOB-SNVBAGLBSA-N,442482.0,This molecule is the (R)-(-)-stereoisomer of alpha-phellandrene. It is an enantiomer of a (+)-alpha-phellandrene.,CHEMBL455041,,
+[O][=C][Branch1][C][Cl][O][C][C][O][C][C][O][C][=Branch1][C][=O][Cl],O=C(Cl)OCCOCCOC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFSAZBKSWGOXRH-UHFFFAOYSA-N,,,CHEMBL3188675,,
+[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CC(=O)CCc1ccc(OC(C)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UMIKWXDGXDJQJK-UHFFFAOYSA-N,19137.0,This molecule is a benzoate ester and a member of phenols.,CHEMBL3187562,,
+[O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Ring1][=Branch1][=O],O=c1c(O)c(O)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PWEBUXCTKOWPCW-UHFFFAOYSA-N,17913.0,"This molecule is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.",,O=c1c(O)c(O)c1=O,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1],O=C(O)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SIOXPEMLGUPBBT-UHFFFAOYSA-N,1018.0,This molecule is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate.,CHEMBL72628,,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][C][C],CC1=Nc2ccccc2C1(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FLHJIAFUWHPJRT-UHFFFAOYSA-N,,,CHEMBL2393311,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ZDXUKAKRHYTAKV-UHFFFAOYSA-N,65866.0,This molecule is a diarylmethane.,CHEMBL250270,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O],Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOTYRUGSSMKFNF-UHFFFAOYSA-N,216326.0,"This molecule is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.",CHEMBL848,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,DYLGFOYVTXJFJP-MYYYXRDXSA-N,6437380.0,"This molecule is a member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a tertiary amine, a member of monochlorobenzenes, a secondary alcohol and a member of fluorenes.",CHEMBL38827,,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=N],COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,FFYNAVGJSYHHFO-UHFFFAOYSA-N,5160.0,This molecule is a stilbenoid and a hemisuccinate.,CHEMBL52939,,
+[C][O][C][=N][C][Branch1][C][N][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1],COc1nc(N)nc2nc[nH]c12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BXJHWYVXLGLDMZ-UHFFFAOYSA-N,65275.0,"This molecule is a methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has a role as a mutagen.",CHEMBL226395,,
+[N][C][=N][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C],Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,WBXPDJSOTKVWSJ-ZDUSSCGKSA-L,135916113.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed.,,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1,
+[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,0.0,,,,,0.0,,,,0.0,,0.0,ZBNZXTGUTAYRHI-UHFFFAOYSA-N,3062316.0,"This molecule is a selective tyrosine kinase receptor inhibitor that is used in the therapy of chronic myelogenous leukemia (CML) positive for the Philadelphia chromosome. This molecule is commonly associated with transient elevations in serum aminotransferase levels during treatment, but with only rare instances of clinically apparent acute liver injury.",CHEMBL1421,,
+[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=N][Ring1][=C],CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,QHOQHJPRIBSPCY-UHFFFAOYSA-N,34526.0,This molecule is a yellow liquid. Corrosive to tin and mild steel. Used as an insecticide.,CHEMBL1886047,,
+[O][=P][Branch1][C][O][Branch1][C][O][O],O=P(O)(O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBIIXXVUZAFLBC-UHFFFAOYSA-N,1004.0,This molecule appears as a clear colorless liquid or transparent crystalline solid. The pure solid melts at 42.35 °C and has a density of 1.834 g / cm3. Liquid is usually an 85% aqueous solution. Shipped as both a solid and liquid. Corrosive to metals and tissue. Used in making fertilizers and detergents and in food processing.,CHEMBL1187,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LMNZTLDVJIUSHT-UHFFFAOYSA-N,12901.0,"This molecule is an off-white crystalline solid with an offensive odor. Used as an insecticide and acaricide. (EPA, 1998)",CHEMBL1481873,,
+[C][=C][Branch1][C][C][C][Branch1][C][N][=O],C=C(C)C(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FQPSGWSUVKBHSU-UHFFFAOYSA-N,6595.0,This molecule is a member of acrylamides and a primary carboxamide.,CHEMBL158237,,93804.0
+[C][C][C][C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2],CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,4410.0,"This molecule is a pyridoquinoline, a hydroxypiperidine, a heteroarylpiperidine and a quinolone antibiotic. It has a role as an antibacterial drug.",CHEMBL363449,,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][S][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#C],Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,IVTVGDXNLFLDRM-HNNXBMFYSA-N,135400182.0,"This molecule is a chemotherapy drug manufactured AstraZeneca Company, is an antimetabolite used in chemotherapy. It is an inhibitor of thymidylate synthase.",CHEMBL225071,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,LZCDAPDGXCYOEH-UHFFFAOYSA-N,60164.0,"This molecule is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It is functionally related to a CD437.",CHEMBL1265,,
+[C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][Branch1][C][C][S][Ring1][Branch1][C][C][Ring2][Ring1][Branch2],Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,PWNMXPDKBYZCOO-UHFFFAOYSA-N,65947.0,This molecule is a quinolone antibiotic and a fluoroquinolone antibiotic.,CHEMBL422648,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][P][=Branch1][C][=O][Branch2][Ring1][Branch1][C][O][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,,,,,,,,1.0,,0.0,,,WOZSCQDILHKSGG-UHFFFAOYSA-N,60871.0,This molecule is an orally-administered acyclic nucleotide analog reverse transcriptase inhibitor (ntRTI) used for treatment of hepatitis B. It is ineffective against HIV-1. Adefovir dipivoxil is the diester prodrug of adefovir.,CHEMBL922,,
+[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1],CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JBIMVDZLSHOPLA-LSCVHKIXSA-N,5281071.0,This molecule is a heterotricyclic compound.,CHEMBL1189432,,
+[C][C@@H1][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C@][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BCEHBSKCWLPMDN-MGPLVRAMSA-N,71616.0,"This molecule is a triazole antifungal agent used primarily in the treatment or prevention of aspergillosis and candidal infections. This molecule therapy is associated with transient, asymptomatic serum aminotransferase elevations and is a known cause of clinically apparent acute drug induced liver injury.",CHEMBL638,,
+[C][N+1][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Branch2],C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QDIYJDPBMZUZEH-UHFFFAOYSA-O,71490.0,This molecule is a diarylmethane.,CHEMBL1884833,,
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1],CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TYZROVQLWOKYKF-ZDUSSCGKSA-N,441401.0,This molecule is an oxazolidinone class antibiotic that is used for serious or problematic infections caused by resistant enterococcal or staphylococcal organisms. Prolonged therapy with linezolid has been linked to rare instances of lactic acidosis and liver injury probably as a result of hepatic mitochondrial toxicity.,CHEMBL126,,
+[C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,1.0,,0.0,1.0,1.0,,,,0.0,0.0,,0.0,SEERZIQQUAZTOL-ANMDKAQQSA-M,16760227.0,This molecule is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.,,COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)[O-])c1-c1ccc(F)cc1,
+[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,MQTOSJVFKKJCRP-BICOPXKESA-N,447043.0,This molecule is a semisynthetic macrolide antibiotic which is commonly used for a wide variety of mild-to-moderate bacterial infections. This molecule has been linked to rare instances of acute liver injury.,CHEMBL529,,
+[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZQDWXGKKHFNSQK-UHFFFAOYSA-N,3658.0,"This molecule is a first generation antihistamine that is used largely for symptoms of itching, nausea, anxiety and tension. This molecule has not been linked to instances of clinically apparent acute liver injury.",CHEMBL896,,
+[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][N],CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JNXDCMUUZNIWPQ-UHFFFAOYSA-N,,,CHEMBL3186860,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C],CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GWVUTNGDMGTPFE-UHFFFAOYSA-N,,,CHEMBL3185537,,
+[C][N][Branch2][Ring2][=C][C][C@@H1][Branch2][Ring1][O][C][C][N+1][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][N][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,,0.0,,,,0.0,,0.0,,0.0,,WRDGCEJTVASZOY-ROZQZRAFSA-N,,,CHEMBL3306793,,
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][C][=N][C][=C][Branch1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,NIBCDDKWFDEBEP-UHFFFAOYSA-N,,,CHEMBL1928257,,340569.0
+[C][O][C][C][O][C][C@H1][Branch2][Ring1][S][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][C][C][Ring1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZTWZVMIYIIVABD-OEMFJLHTSA-N,5362417.0,"This molecule is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. This molecule is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a monocarboxylic acid, a dicarboxylic acid monoester and a monocarboxylic acid amide. It is functionally related to an indan-5-ol and a candoxatrilat.",CHEMBL35084,,
+[C][O][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][N][Ring1][N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][=C][=Ring1][Branch2],COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IEMAQDHGZOPMNI-UHFFFAOYSA-N,,,,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,
+[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2],O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IPKZCLGGYKRDES-ZDUSSCGKSA-N,9930121.0,This molecule is a phosphoramide and an organothiophosphorus compound.,CHEMBL214268,,130868.0
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C],C=CC(=O)OCCCC,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CQEYYJKEWSMYFG-UHFFFAOYSA-N,8846.0,"This molecule appears as a clear colorless liquid with a sharp characteristic odor. Very slightly soluble in water and somewhat less dense than water. Hence forms surface slick on water. Flash point 105 °F. Density 7.5 lb / gal. Used for making paints, coatings, caulks, sealants, adhesives.",CHEMBL1546388,,
+[C][C@@H1][Branch2][Ring2][#C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O],C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CNIGFESSDPOCKS-CYBMUJFWSA-N,23529327.0,"cid is 23529327,compound_name is (S)-2-[4-({[2-(Benzo[1,3]dioxol-5-yloxy)-pyridine-3-carbonyl]-amino}-methyl)-3-fluoro-phenoxy]-propionic acid,cid_paras is 23529327,Molecular_Weight is 454.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 454.11762911,Monoisotopic_Mass is 454.11762911,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 683.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182164,,406377.0
+[O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GGAUUQHSCNMCAU-UHFFFAOYSA-N,15560.0,"Leaflets (from water) or white powder. (NTP, 1992)",CHEMBL1574612,,305616.0
+[C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,,,FQEBOQLYHASAOY-UHFFFAOYSA-N,,,CHEMBL488060,,170723.0
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2],CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QYZRHDNGOVTVDB-UHFFFAOYSA-N,,,CHEMBL3185214,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C],CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,,,,,,,,0.0,,,SBQAKZYUNWNIRL-WIPKXTQKSA-N,5282229.0,This molecule is an organic molecular entity.,CHEMBL3188458,,
+[C][C][Branch1][C][C][C][C@@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1],CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1,,,,,,,,0.0,,0.0,,,DQNMZSIJHFEYTM-RTWAWAEBSA-N,,,CHEMBL3303114,,
+[C][N][Branch1][C][C][C@@H1][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,,,,,,,,,,0.0,,,USRHYDPUVLEVMC-FQEVSTJZSA-N,71353.0,This molecule is a member of naphthalenes.,CHEMBL2110900,,
+[C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,,,,,,,,0.0,,,,,HZTMGWSBSDLALI-UHFFFAOYSA-N,3091.0,This molecule is a member of morpholines and a member of ureas.,CHEMBL2104294,,
+[C][C][S][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch1],CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,,,,,,,,0.0,,0.0,,,SUXQDLLXIBLQHW-UHFFFAOYSA-N,124225.0,This molecule is a member of quinolines.,CHEMBL345937,,
+[C][C][C][Branch1][Ring1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CN)=C(c1ccccc1)c1ccccc1,,,,,,,,,,0.0,,,WNKCJOWTKXGERE-UHFFFAOYSA-N,68840.0,This molecule is a diarylmethane.,CHEMBL2104621,,
+[C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C],Cc1ccc(-c2ccccc2C#N)cc1,,,,,,,,0.0,,0.0,,,ZGQVZLSNEBEHFN-UHFFFAOYSA-N,10375407.0,"cid is 10375407,compound_name is CID 10375407,cid_paras is 10375407,Molecular_Weight is 195.24,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 195.09239134,Monoisotopic_Mass is 195.09239134,Topological_Polar_Surface_Area is 23.8,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 241,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3187557,,
+[C][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],COCCc1ccccn1,,,,,,,,0.0,,0.0,,,QRBVCAWHUSTDOT-UHFFFAOYSA-N,66991.0,This molecule is a member of pyridines.,CHEMBL2105211,,
+[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,,,,,,,,,,0.0,,,HJDRXEQUFWLOGJ-AJNGGQMLSA-N,65938.0,"This molecule is a tetrapeptide that is Ser-Asp-Lys-Pro in which the N-terminal amino group carries an acetyl group. It is selective inhibitor of primitive haematopoietic cell proliferation and exhibits anti-inflammatory, anti-fibrotic, and pro-angiogenic properties. It has a role as an anti-inflammatory agent and a pro-angiogenic agent. It is functionally related to a Ser-Asp-Lys-Pro. It is a conjugate acid of a goralatide(1-).",CHEMBL420741,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C],CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,,,,,,,,0.0,,,,,VSLIUWLPFRVCDL-UHFFFAOYSA-N,14652.0,This molecule is a member of imidazoles.,CHEMBL2105534,,
+[C][=C][Branch2][=C][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=C][N][C][=Branch1][C][=O][C][=C][S][C][Branch2][N][S][C][=N][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][=N][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][/C][=Branch1][Ring1][=C][\C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Ring2][Ring2][P][Branch1][=Branch1][C][C][Ring2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Branch1][=Branch2][N][=C][Ring1][=Branch2][C][Ring1][=N][O][C][=Branch1][C][=O][O][C][Ring2][#Branch1][#Branch1][C][=N][Ring2][Branch2][Branch1][C][Branch1][C][N][=O],C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,0.0,0.0,0.0,,0.0,,1.0,,1.0,,,1.0,NSFFHOGKXHRQEW-DVRIZHICSA-N,101290202.0,"This molecule is a natural cyclic oligopeptide antibiotic, derived from several strains of streptomycetes including Streptomyces azureus and Streptomyces laurentii. This molecule is a natural product of the ribosomally synthesized and post-translationally modified peptide class.",CHEMBL410968,,
+[C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C],Cc1ccc(C=O)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POQJHLBMLVTHAU-UHFFFAOYSA-N,22278.0,This molecule is a carbonyl compound.,CHEMBL3187739,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CC(C)NC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FWQYJOPJMIEKHZ-UHFFFAOYSA-N,,,CHEMBL3186283,,
+[O][=C][Branch1][C][O][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)CONC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WDRGQGLIUAMOOC-UHFFFAOYSA-N,,,CHEMBL449455,,
+[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C],CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,FYZBOYWSHKHDMT-UHFFFAOYSA-N,54886.0,"This molecule is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.",CHEMBL2252178,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I],O=C(Nc1ccccc1)c1ccccc1I,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,LJOZMWRYMKECFF-UHFFFAOYSA-N,27195.0,"This molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide.",CHEMBL1357627,,250060.0
+[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O],CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WQRCEBAZAUAUQC-UHFFFAOYSA-N,3034351.0,"This molecule is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organochlorine pesticide and an ethyl ester. It is functionally related to a benazolin.",CHEMBL3188167,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,0.0,0.0,0.0,,1.0,1.0,,1.0,0.0,0.0,,0.0,IKVXBIIHQGXQRQ-UHFFFAOYSA-N,,,CHEMBL3185461,,
+[O][=S][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,SPJOZZSIXXJYBT-UHFFFAOYSA-N,6636.0,This molecule is an arenesulfonic acid.,CHEMBL1495617,,285471.0
+[C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][O],CC12CCC(C1)C(C)(C)C2O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAIHUHQCLTYTSF-UHFFFAOYSA-N,15406.0,"This molecule is a natural product found in Kunzea salina, Hyptis goyazensis, and other organisms with data available.",CHEMBL1907996,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCCCC(CC)C(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KWJPCZGVGLPKMD-UHFFFAOYSA-N,,,CHEMBL3182784,,
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][F],O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,0.0,0.0,0.0,0.0,,0.0,1.0,1.0,0.0,,,,RYLHNOVXKPXDIP-UHFFFAOYSA-N,91766.0,"This molecule is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It is functionally related to a diphenyl ether.",CHEMBL2287680,,
+[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FEZBIKUBAYAZIU-UHFFFAOYSA-N,5577.0,"This molecule is an orally available, antiemetic agent used in the therapy of nausea and vomiting associated with medications and gastrointestinal, viral and other illnesses. This molecule has not been linked convincingly to elevations in serum enzymes during therapy and despite widescale use for almost 50 years, it has rarely been linked to instances of clinically apparent liver injury with jaundice.",CHEMBL1201256,,
+[N][=C][Branch1][C][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2].[N][=C][Branch1][C][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1,,,,,,,,0.0,,0.0,,,KJZSRGHLQWPVCQ-UHFFFAOYSA-N,73707358.0,This molecule is a member of isoquinolines.,,N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SSOLNOMRVKKSON-UHFFFAOYSA-N,6178111.0,"This molecule is a biguanide derivative which is active against several protozoal species and is used in combination with atovaquone and chloroquine for the prevention and therapy of malaria. This molecule has not been evaluated extensively as a single agent, but the combinations of proguanil with atovaquone or chloroquine have been used to treat malaria and have been linked to serum enzyme elevations during therapy and rare instances of clinically apparent acute liver injury.",CHEMBL1377,,
+[C][C][C][C][O][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S],CCCCOc1ccc(OCCCN2CCOCC2)cc1,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,DQKXQSGTHWVTAD-UHFFFAOYSA-N,4886.0,This molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether.,CHEMBL1198,,
+[C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,OWQUZNMMYNAXSL-UHFFFAOYSA-N,3103.0,"This molecule is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine.",CHEMBL1492,,
+[C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UVKZSORBKUEBAZ-UHFFFAOYSA-N,6726.0,"This molecule is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.",CHEMBL648,,
+[C][C][Branch1][C][O][C][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C],CC(O)CN(CCCN(C)C)CCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWDRKFORNVPWLY-UHFFFAOYSA-N,,,CHEMBL3183613,,
+[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,1.0,PHTUQLWOUWZIMZ-BOPFTXTBSA-N,5282426.0,This molecule is a dibenzothiepine. It has a role as an antidepressant and an anticoronaviral agent.,CHEMBL108947,,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][C][C],CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,,,ZOWYFYXTIWQBEP-UHFFFAOYSA-N,3280.0,This molecule is a member of isoquinolines.,CHEMBL1555736,,300715.0
+[C][N][Branch1][C][C][C][C][C][N][C][C][C][N][Branch1][C][C][C],CN(C)CCCNCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BXYVQNNEFZOBOZ-UHFFFAOYSA-N,,,CHEMBL28766,,
+[F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Fc1ccc(Br)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AITNMTXHTIIIBB-UHFFFAOYSA-N,9993.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1876826,,
+[C][=C][NH1][C][=N][Ring1][Branch1],c1c[nH]cn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RAXXELZNTBOGNW-UHFFFAOYSA-N,795.0,"This molecule is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole., This molecule is a natural product found in Lens culinaris and Homo sapiens with data available.",CHEMBL540,,
+[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RGHNJXZEOKUKBD-SQOUGZDYSA-M,6419706.0,This molecule is a gluconate having D-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate base of a D-gluconic acid.,,O=C([O-])C(O)C(O)C(O)C(O)CO,
+[C][C][C][N+1][Branch1][Ring2][C][C][C][Branch1][Ring2][C][C][C][C][C][C],CCC[N+](CCC)(CCC)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OSBSFAARYOCBHB-UHFFFAOYSA-N,9559.0,This molecule is a quarternary ammonium cation with four propyl substituents around the central nitrogen.,CHEMBL2074857,,
+[O][=C][Branch2][Ring1][#Branch1][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AHSGHEXYEABOKT-UHFFFAOYSA-N,,,CHEMBL3182822,,
+[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],C=C(C)C1CC=C(C)CC1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMGQYMWWDOXHJM-UHFFFAOYSA-N,22311.0,"This molecule appears as a colorless liquid with an odor of lemon. Flash point 113 °F. Density about 7.2 lb /gal and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent for rosin, waxes, rubber; as a dispersing agent for oils, resins, paints, lacquers, varnishes, and in floor waxes and furniture polishes.",CHEMBL15799,,
+[N][C][Branch1][=Branch2][C][S][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],NC(CSCC(=O)O)C(=O)O,,,,,,,,0.0,,0.0,,,GBFLZEXEOZUWRN-UHFFFAOYSA-N,15794764.0,"cid is 15794764,compound_name is 2-Azaniumyl-3-(carboxymethylsulfanyl)propanoate,cid_paras is 15794764,Molecular_Weight is 179.20,XLogP3 is -2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 179.02522894,Monoisotopic_Mass is 179.02522894,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 155,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 204-207°C",CHEMBL1447969,,
+[C][N][C][=C][C][=Branch1][C][=O][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=O][C][=C][Ring1][N][C][C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OZCACMPSTYQSMM-UHFFFAOYSA-M,,,,CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][N][=O],C[N+](C)(C)CCOC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,VPJXQGSRWJZDOB-UHFFFAOYSA-O,2551.0,"This molecule is a muscarinic agonist discovered in 1932. Carbamoylcholine was initially used as a treatment for migraines, induction of diuresis, and other parasympathetic effects.  Carbamoylcholine was granted FDA approval on 28 September 1972.",CHEMBL965,,
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],NC(=O)N1c2ccccc2C=Cc2ccccc21,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFGPTBGBLSHEPO-UHFFFAOYSA-N,2554.0,This molecule is an aromatic anticonvulsant that is widely used in therapy of epilepsy and trigeminal neuralgia and is a well established cause of clinically apparent liver injury which can be severe and even fatal.,CHEMBL108,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=S],CCOC(=O)n1ccn(C)c1=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFOYWRHIYXMDOT-UHFFFAOYSA-N,31072.0,"This molecule is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.",CHEMBL508102,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CN(C)c1cccc(O)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,MESJRHHDBDCQTH-UHFFFAOYSA-N,7421.0,"This molecule appears as needles (from ligroin) or a dark gray solid. (NTP, 1992)",CHEMBL225257,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O],CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CFJMRBQWBDQYMK-UHFFFAOYSA-N,2562.0,This molecule is a member of benzenes.,CHEMBL73234,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1].[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MQYLFDNDDBYJJI-QQSJNXHSSA-N,,,,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,
+[C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@@H1][C][Branch1][Ring1][O][C][=C][C][C][C][C][N][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][Ring1][=C][O][C][O][Ring1][Branch2],COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,0.0,0.0,,1.0,,0.0,,,,,,1.0,HYFHYPWGAURHIV-JCNWCSDUSA-N,,,CHEMBL175858,COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4,
+[C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],CC(=O)CCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JOOXCMJARBKPKM-UHFFFAOYSA-N,11579.0,This molecule is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.,CHEMBL1235931,,
+[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C],O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FSVJFNAIGNNGKK-UHFFFAOYSA-N,4891.0,"This molecule is an anthelmintic agent with activity against a broad spectrum of trematodes and cestodes that is used predominantly in the therapy of schistosomiasis, liver flukes, and cysticercosis. This molecule therapy has been reported to cause serum aminotransferase elevations during therapy, but clinically apparent liver injury after its use is rare if it occurs at all., This molecule is a member of isoquinolines., An anthelmintic used in most schistosome and many cestode infestations., This molecule is an Anthelmintic., This molecule is a pyrazinoisoquinoline derivative with anthelminthic property. This molecule increases the permeability of the tegument of susceptible worms, resulting in an influx and increase in intra-tegumental calcium leading to rapid contractions and paralysis of the worm's musculature through a subsequent increase in levels of calcium in the sarcoplasmic reticulum. In addition, vacuolization of the tegumental syncytium and blebbing results in tegument disintegration, leads to antigen exposure and elicit host defense responses to the worm. The result is the formation of granulomas and phagocytosis.",CHEMBL976,,
+[C][C][C][C][C][C][C][C][=O],CCCCCCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUJGJRNETVAIRJ-UHFFFAOYSA-N,454.0,"This molecule is a colorless liquids with a strong fruity odor. Less dense than water and insoluble in water. Flash points 125 °F. Used in making perfumes and flavorings., This molecule is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Thymus zygioides, and other organisms with data available.",CHEMBL18407,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,QIQXTHQIDYTFRH-UHFFFAOYSA-N,5281.0,"This molecule is a white solid with a mild odor. Floats on water. (USCG, 1999)",CHEMBL46403,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FBUKVWPVBMHYJY-UHFFFAOYSA-N,8158.0,"This molecule is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane.",CHEMBL108436,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,BDJRBEYXGGNYIS-UHFFFAOYSA-N,2266.0,"This molecule is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of an azelaate(2-) and an azelaate.",CHEMBL1238,,
+[C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O],CCCC(=O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KDVFRMMRZOCFLS-UHFFFAOYSA-N,74563.0,This molecule is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and an oxopentanoic acid. It is a conjugate acid of a 2-oxopentanoate.,CHEMBL1162544,,
+[O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O],O=C(O)CC(=O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KHPXUQMNIQBQEV-UHFFFAOYSA-N,970.0,This molecule is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite and a geroprotector. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of an oxaloacetate(2-).,CHEMBL1794791,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WWZKQHOCKIZLMA-UHFFFAOYSA-N,379.0,"This molecule appears as a colorless to light yellow liquid with a mild odor. Burns, but may be difficult to ignite. Corrosive to metals and tissue.",CHEMBL324846,,
+[Cl][/C][=Branch1][=Branch2][=C][\N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XGLHZTBDUXXHOM-WMZJFQQLSA-N,3034012.0,This molecule is a dichlorobenzene.,CHEMBL1397886,,260490.0
+[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,1.0,,1.0,,,,0.0,1.0,1.0,0.0,,0.0,SGRYPYWGNKJSDL-UHFFFAOYSA-N,2161.0,"This molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.",CHEMBL1096,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][/C][=N][/N][C][Branch1][C][N][=S][C][=C][Ring1][N],CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SRVJKTDHMYAMHA-WUXMJOGZSA-N,9568512.0,This molecule is a member of acetamides and an anilide.,CHEMBL375492,,
+[N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N],Nc1ccc(C(=O)NCC(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSMNQINEKMPTIC-UHFFFAOYSA-N,2148.0,This molecule is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate.,CHEMBL463,,
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C],Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,,,,QWGDMFLQWFTERH-UHFFFAOYSA-N,2170.0,This molecule is a tetracyclic antidepressant used for relief of symptoms of depression caused by either reactive or psychotic depression. This molecule has been associated with a low rate of minor serum aminotransferase elevations during treatment and to very rare instances of clinically apparent acute liver injury.,CHEMBL1113,,
+[C][C][O][C][=Branch1][C][=O][O][C@][Branch1][Branch2][C][=Branch1][C][=O][O][C][Cl][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][=Branch2][C],CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,,,,,,,1.0,,0.0,,,DMKSVUSAATWOCU-HROMYWEYSA-N,444025.0,"This molecule is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It is functionally related to a loteprednol.",CHEMBL1200865,,
+[C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][=C][Ring1][S],CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TYIYMOAHACZAMQ-CQSZACIVSA-N,180089.0,This molecule is an aromatic ether.,CHEMBL1900438,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O],Cc1cccc(C)c1NC(=O)CN1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NGHTXZCKLWZPGK-UHFFFAOYSA-N,71157.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL260829,,
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1cccc2ccccc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RUFPHBVGCFYCNW-UHFFFAOYSA-N,8640.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Insoluble in water and denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",CHEMBL57394,,30103.0
+[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Nc1ccc2ccccc2c1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBIJLHTVPXGSAM-UHFFFAOYSA-N,7057.0,"This molecule appears as a white to reddish colored solid in the form of flakes. Slightly soluble in hot water and denser than water. Toxic by ingestion, inhalation and skin absorption. Used to make dyes and agricultural chemicals.",CHEMBL278164,,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S][Ni][S][C][=Branch1][C][=S][N][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPOWMHUJHHIQGP-UHFFFAOYSA-L,4523766.0,"This molecule is a chemical compound of nickel. Nickel is a chemical compound with the atomic number 28. It is found abundantly in nature in laterite ore minerals, such as limonite, garnierite, and pentlandite. Nickel has a biological role and is found in certain enzymes, including urease, hydrogenase, methylcoenzyme M reductase, and carbon monoxide dehydrogenase. (L40, L41)",,CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC,
+[Ni+2],[Ni+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VEQPNABPJHWNSG-UHFFFAOYSA-N,934.0,"This molecule is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.",,[Ni+2],
+[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],NC(=O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936.0,"This molecule is a white powder. (NTP, 1992), This molecule is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a human urinary metabolite and a geroprotector. It is a vitamin B3, a pyridinecarboxamide and a pyridine alkaloid. It is functionally related to a nicotinic acid., An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake., This molecule is the active form of vitamin B3 and a component of the coenzyme nicotinamide adenine dinucleotide (NAD). This molecule acts as a chemo- and radio-sensitizing agent by enhancing tumor blood flow, thereby reducing tumor hypoxia.  This agent also inhibits poly(ADP-ribose) polymerases, enzymes involved in the rejoining of DNA strand breaks induced by radiation or chemotherapy., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Mus musculus, Euonymus grandiflorus, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Niacinamide or vitamin B3 is an important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is used to increase the effect of radiation therapy on tumor cells. Niacin (nicotinic acid) and niacinamide, while both labeled as vitamin B3 also have different applications. Niacinamide is useful in arthritis and early-onset type I diabetes while niacin is an effective reducer of high cholesterol levels.",CHEMBL1140,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0.0,0.0,,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,KILNVBDSWZSGLL-LHEWISCISA-N,452110.0,These molecules is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It is functionally related to a hexadecanoic acid.,CHEMBL1724245,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,0.0,,,,,,,,1.0,,1.0,,HXCILVUBKWANLN-UHFFFAOYSA-N,12450.0,"This molecule is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.",CHEMBL1589793,,
+[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][Ring2],c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,1.0,0.0,1.0,,1.0,0.0,0.0,,1.0,0.0,,0.0,WEEYMMXMBFJUAI-UHFFFAOYSA-N,,,CHEMBL1993793,,
+[N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nnnn1-c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULIDRMKBVYYVIQ-UHFFFAOYSA-N,21640.0,This molecule has been investigated for the supportive care of Side Effects and Dental Plaque.,CHEMBL2106224,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][AlH3][Branch1][C][O][O],CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,UGMCXQCYOVCMTB-UHFFFAOYSA-K,,,CHEMBL3185220,,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=N][Ring1][P],CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFJIWWBSBCOKLS-UHFFFAOYSA-N,13755.0,"This molecule is a sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent.",CHEMBL3186751,,
+[C][N][C][C][C][N][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DUDKAZCAISNGQN-UHFFFAOYSA-N,4642.0,This molecule is a monocarboxylic acid.,CHEMBL1495,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C],CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZEMIJUDPLILVNQ-ZXFNITATSA-N,33478.0,This molecule is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It is functionally related to an ampicillin.,CHEMBL3182343,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][Branch1],CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IDYZIJYBMGIQMJ-UHFFFAOYSA-N,3229.0,"This molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL826,,
+[C][O][C@H1][C][C@H1][Branch2][=Branch1][S][O][C@@H1][C][Branch1][C][C][=C][C][C@@H1][C][C@@H1][Branch2][Ring1][=C][C][C@][Branch2][Ring1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=N][O][Ring2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][C][C][/C][=Branch1][Ring1][=N][/O][C@H1][O][C][C][=Branch1][=Branch2][=C][C][=C][C@@H1][Ring2][Ring2][=Branch2][C][C@@][Ring1][P][Ring1][#Branch2][O][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring2][O],CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,AFJYYKSVHJGXSN-QXOQAUICSA-N,,,,COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,
+[C][C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][O][C@@H1][Branch1][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][C][C@@H1][Ring1][N][C][C@H1][O][C@][Branch2][Ring2][=N][C][=C][C@@H1][Branch1][C][O][C@][Branch2][Ring1][#C][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring1][S][O][Ring2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][N][C],CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,,,KQXDHUJYNAXLNZ-XQSDOZFQSA-M,,,,CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC(=O)Oc1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZPKZRHERLGEKA-UHFFFAOYSA-N,5055.0,This molecule is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It is functionally related to a resorcinol.,CHEMBL1593874,,
+[C][N][C][=C][C][=C][Branch2][=Branch2][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][N][C][C][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring2][Branch1][=C][C][O][Ring2][Ring2][=Branch2][C][=C][Ring2][=Branch1][#C],CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,GVEVTKSEPQUIJA-AKZXFYOWSA-N,,,,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(OC4OC(C)C(O)C(N)C4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,CBGUOGMQLZIXBE-XGQKBEPLSA-N,32798.0,"This molecule is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a clobetasol and a propionic acid.",CHEMBL1159650,,
+[C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C],Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOZLRRYPUKAKMU-UHFFFAOYSA-N,5037.0,This molecule is a ring assembly and a member of pyrazoles.,CHEMBL157337,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C@H1][Ring1][=C][S][C][Ring1][P][Branch1][C][C][C],CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NPGNOVNWUSPMDP-HLLBOEOZSA-N,115163.0,"This molecule is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It is functionally related to a mecillinam.",CHEMBL1616433,,
+[C][O][C][=C][C][=C][C][=C][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C],COc1ccc2cc([C@H](C)CO)ccc2c1,0.0,0.0,,,1.0,0.0,0.0,,0.0,,0.0,0.0,LTRANDSQVZFZDG-SNVBAGLBSA-N,3032818.0,"These molecules is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic.",CHEMBL2105135,,
+[C][O][Si][Branch1][=N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Ring1][O][C][O][C],CO[Si](CCCNc1ccccc1)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KBJFYLLAMSZSOG-UHFFFAOYSA-N,,,CHEMBL3187312,,
+[C][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C#CCN(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DPWPWRLQFGFJFI-UHFFFAOYSA-N,4688.0,This molecule is an aromatic amine.,CHEMBL673,,
+[C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],CN1C(=O)CC(c2ccccc2)C1=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WLWFNJKHKGIJNW-UHFFFAOYSA-N,6839.0,This molecule is a member of pyrrolidines.,CHEMBL797,,
+[N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],NC(Cc1ccccc1)C(=O)O,0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,,MRBDMNSDAVCSSF-UHFFFAOYSA-N,5775.0,"These molecules is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.",CHEMBL597,,
+[C][C][C][C][C][C],CCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLKZOEOYAKHREP-UHFFFAOYSA-N,8058.0,"This molecule is a chemical made from crude oil. Pure This molecule is a colorless liquid with a slightly disagreeable odor. It is highly flammable, and its vapors can be explosive. PureThis molecule is used in laboratories. Most of theThis molecule used in industry is mixed with similar chemicals called solvents. The major use for solvents containing This molecule is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain This molecule. Several consumer products containThis molecule, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. ., This molecule is a clear colorless liquids with a petroleum-like odor. Flash points -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium., This molecule is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound., This molecule is used to extract edible oils from seeds and vegetables, as a special-use solvent, and as a cleaning agent. Acute (short-term) inhalation exposure of humans to high levels of hexane causes mild central nervous system (CNS) effects, including dizziness, giddiness, slight nausea, and headache. Chronic (long- term) exposure to hexane in air is associated with polyneuropathy in humans, with numbness in the extremities, muscular weakness, blurred vision, headache, and fatigue observed. Neurotoxic effects have also been exhibited in rats. No information is available on the carcinogenic effects of hexane in humans or animals. EPA has classified hexane as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Perilla frutescens var. frutescens, Aglaia odoratissima, and other organisms with data available., This molecule is found in citrus. This molecule is an extraction solvent used in food production Present in volatile fractions of various plant species e.g. apples, orange juice, guava fruit, roasted filberts, porcini (Boletus edulis), shiitake (Lentinus edodes), heated sweet potato and sage. Also present in scallops. This molecule has been shown to exhibit hepatoprotective, antibiotic, anti-nociceptive, anti-inflammatory and anti-microbial functions (A7812, A7813, A7814, A7815, A7816). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL15939,,
+[C][C][C][C][C][C][Branch1][C][C][=O],CCCCCC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,CATSNJVOTSVZJV-UHFFFAOYSA-N,8051.0,"This molecule appears as a clear colorless liquid. Flash point 126 °F. Less dense than water and only slightly soluble in water. Hence floats on water. Vapors heavier than air. Density 6.8 lb / gal. Used as a synthetic flavoring and in perfumes., This molecule is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Zingiber mioga, and other organisms with data available.",CHEMBL18893,,
+[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ONKUXPIBXRRIDU-UHFFFAOYSA-N,8049.0,This molecule is a fatty acid ester.,CHEMBL1884461,,
+[C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C],CC(=O)CCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFWSICBKRCICMR-UHFFFAOYSA-N,8034.0,"This molecule appears as a colorless liquid with a pleasant fruity odor. Less dense than water. Vapors heavier than air. Used as a solvent and for making other chemicals., This molecule is a ketone., This molecule is a natural product found in Solanum lycopersicum and Zingiber officinale with data available., This molecule is found in animal foods. This molecule is a volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma. This molecule belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the ""Gold Book""). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).",CHEMBL45354,,
+[C][C][Branch1][C][C][C][O][P][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C],CC1(C)COP(Oc2ccccc2)OC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JSVDMQKVGLGYCM-UHFFFAOYSA-N,,,CHEMBL3182054,,
+[O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Fe+3],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3],0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UOMQUZPKALKDCA-UHFFFAOYSA-J,197149.0,This molecule is an iron coordination entity. It contains an EDTA(4-).,,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3],
+[C][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,0.0,0.0,,,,0.0,,,0.0,,1.0,,JQTYAZKTBXWQOM-UHFFFAOYSA-N,,,CHEMBL3188970,,
+[C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O],C=CC(=O)NC(C)(C)CS(=O)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,XHZPRMZZQOIPDS-UHFFFAOYSA-N,65360.0,This molecule is an organosulfonic acid.,CHEMBL1907040,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,0.0,,,,,1.0,,1.0,1.0,,1.0,,DAKWPKUUDNSNPN-UHFFFAOYSA-N,27423.0,This molecule is a carbonyl compound.,CHEMBL1886556,,
+[C][C][Branch1][Ring1][C][N][C][C][C][N],CC(CN)CCCN,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZUHIOJYCPIVLQ-UHFFFAOYSA-N,,,CHEMBL3561766,,
+[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OFVLGDICTFRJMM-WESIUVDSSA-N,,,CHEMBL1440,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2,1.0,0.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,BPEWUONYVDABNZ-DZBHQSCQSA-N,13769.0,"This molecule is a seco-androstane and a 3-oxo-Delta(1),Delta(4)-steroid.",CHEMBL1571,,
+[C][N][Branch1][=C][C][/C][=C][/C][#C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DOMXUEMWDBAQBQ-WEVVVXLNSA-N,1549008.0,This molecule is an orally and topically active allylamine fungicidal agent which is used to treat superficial fungal infections of the skin and nails. This molecule has been clearly linked to rare instances of acute liver injury that can be severe and sometimes fatal.,CHEMBL822,,
+[C][C][Branch1][C][O][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][O],CC1(O)CCC(C(C)(C)O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,RBNWAMSGVWEHFP-UHFFFAOYSA-N,6651.0,This molecule is a p-menthane monoterpenoid.,CHEMBL1651998,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,GUGOEEXESWIERI-UHFFFAOYSA-N,5405.0,This molecule is a diarylmethane.,CHEMBL17157,,
+[O][C][C][O][C][=C][C][=C][C][Branch1][Branch1][O][C][C][O][=C][Ring1][#Branch2],OCCOc1cccc(OCCO)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAXFZZHBFXRZMT-UHFFFAOYSA-N,,,CHEMBL3186062,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][O][O],O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,DVBLPJWQXDCAKU-UHFFFAOYSA-N,,,CHEMBL3185278,,
+[O][=N+1][Branch1][C][O-1][O][Cd][O][N+1][=Branch1][C][=O][O-1],O=[N+]([O-])O[Cd]O[N+](=O)[O-],0.0,,0.0,,0.0,,,,1.0,1.0,0.0,,XIEPJMXMMWZAAV-UHFFFAOYSA-N,25154.0,"This molecule is an odorless white solid. Sinks in water. (USCG, 1999)",,O=[N+]([O-])O[Cd]O[N+](=O)[O-],
+[C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OCCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MDHYEMXUFSJLGV-UHFFFAOYSA-N,7654.0,This molecule is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-phenylethanol.,CHEMBL3184025,,
+[C][N][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CNCCCC12CCC(c3ccccc31)c1ccccc12,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,QSLMDECMDJKHMQ-UHFFFAOYSA-N,4011.0,This molecule is a member of anthracenes.,CHEMBL21731,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CC(C)N1C(=O)c2ccccc2C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VPLDXHDOGVIETL-UHFFFAOYSA-N,,,CHEMBL3185777,,
+[C][C][C][C][N][Branch1][=Branch1][C][C][C][C][O][N][=O],CCCCN(CCCCO)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DIKPQFXYECAYPC-UHFFFAOYSA-N,19665.0,"This molecule is a dark red liquid. (NTP, 1992)",CHEMBL164923,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][O],CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,HNURKXXMYARGAY-UHFFFAOYSA-N,6929.0,This molecule is an alkylbenzene.,CHEMBL225220,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O],Cc1ccc(O)c(C(C)(C)C)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,,IKEHOXWJQXIQAG-UHFFFAOYSA-N,,,CHEMBL281976,,
+[C][C][C][C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1],CCCCN(N=O)C(=N)N[N+](=O)[O-],0.0,0.0,0.0,,,0.0,0.0,,0.0,1.0,0.0,1.0,FJNCPBNCTRDXFB-UHFFFAOYSA-N,9570281.0,"cid is 9570281,compound_name is 1-Butyl-2-nitro-1-nitrosoguanidine,cid_paras is 9570281,Molecular_Weight is 189.17,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 189.08618923,Monoisotopic_Mass is 189.08618923,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 211,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182169,,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O],COc1ccc(O)c(C(C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,MRBKEAMVRSLQPH-UHFFFAOYSA-N,8456.0,"This molecule appears as white, beige or slightly yellow waxy solid with an aromatic odor and a slightly bitter burning taste. (NTP, 1992)",,COc1ccc(O)c(C(C)(C)C)c1,
+[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,NLZUEZXRPGMBCV-UHFFFAOYSA-N,31404.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL146,,
+[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][O][=O],COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,MHKKFFHWMKEBDW-UHFFFAOYSA-N,,,CHEMBL3185753,,
+[C][C][Branch1][C][Cl][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][Branch1][C][C][Cl][O][C][C][Branch1][C][C][Cl],CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTRSAMFYSUBAGN-UHFFFAOYSA-N,,,CHEMBL3182409,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C(O)Cc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GXMWLJKTGBZMBH-UHFFFAOYSA-N,,,CHEMBL3185822,,
+[O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],OCc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBHODFSFBXJZNY-UHFFFAOYSA-N,15684.0,These molecules is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.,CHEMBL3184437,,
+[N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IZEZAMILKKYOPW-UHFFFAOYSA-N,,,CHEMBL3187155,,
+[N][#C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,,0.0,,,1.0,,,0.0,1.0,1.0,,XQDQRCRASHAZBA-UHFFFAOYSA-N,15325.0,"This molecule is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.",CHEMBL3182907,,
+[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVYZVNVPQRKDLW-UHFFFAOYSA-N,8385.0,This molecule is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.,CHEMBL167820,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][Ring1],C[N+](C)(C)CC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LRQFRDLKOBFOSG-UHFFFAOYSA-N,,,CHEMBL3305897,,
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CCC1(C)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VSJRBQDMBFFHMC-UHFFFAOYSA-N,,,CHEMBL3186277,,
+[C][C][C][C][C][C][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1],CCCCCCCCN1C=CN(C)C1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,,KTUWFYALZIAAGE-UHFFFAOYSA-N,,,CHEMBL3301735,,
+[C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IEFUHGXOQSVRDQ-UHFFFAOYSA-N,,,CHEMBL3188491,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][Branch1][C][C][=O],CCOC(=O)C(Cl)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDULEYWUGKOCMR-UHFFFAOYSA-N,6999780.0,"cid is 6999780,compound_name is Ethyl a-chloroacetoacetate,cid_paras is 6999780,Molecular_Weight is 164.59,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 164.0240218,Monoisotopic_Mass is 164.0240218,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 144,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3186400,,
+[O][=C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][N][=O],O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,,UNMYHYODJHKLOC-UHFFFAOYSA-N,4669250.0,This molecule is a member of indoles. It has a role as an anticoronaviral agent.,CHEMBL118305,,70041.0
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],O=c1[nH]c2ccccc2o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ASSKVPFEZFQQNQ-UHFFFAOYSA-N,6043.0,"This molecule is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.",CHEMBL280323,,5423.0
+[C][C][C][C][N+1][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCC[n+]1cccc(C)c1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQEAMJVKASNOMA-UHFFFAOYSA-N,,,CHEMBL3187586,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][=O],COC(=O)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CWKLZLBVOJRSOM-UHFFFAOYSA-N,11748.0,"This molecule is a pyruvate ester resultinf grom the formal condensation of the carboxy group of pyruvic acid with the hydroxy group of methanol. It is a pyruvate ester and a methyl ester. It is functionally related to a pyruvic acid., This molecule is a natural product found in Peristeria elata with data available.",CHEMBL3185405,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(N)cc1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BLFLLBZGZJTVJG-UHFFFAOYSA-N,2337.0,"This molecule is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.",CHEMBL278172,,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],CC(=O)OCC(COC(C)=O)OC(C)=O,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,URAYPUMNDPQOKB-UHFFFAOYSA-N,5541.0,"This molecule is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It is functionally related to an acetic acid.",CHEMBL1489254,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][Branch1][C][C][=O],CCCCC(CC)COC(C)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WOYWLLHHWAMFCB-UHFFFAOYSA-N,7635.0,"This molecule appears as a water-white liquid. Insoluble in water and is less dense than water. Flash point 180 °F. Used as a solvent and in perfumes. Liquid or vapors may irritate skin and eyes. Vapors have a fruity, pleasant odor.",CHEMBL1879713,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDWGXBPVPXVXMQ-UHFFFAOYSA-N,,,CHEMBL3183250,,
+[C][C][N][Branch1][O][S][S][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring1][=C],C1CN(SSN2CCOCC2)CCO1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,HLBZWYXLQJQBKU-UHFFFAOYSA-N,,,CHEMBL582932,,
+[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BMUKKTUHUDJSNZ-UHFFFAOYSA-N,3783.0,This molecule is an alkylbenzene.,CHEMBL1197051,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(=O)C=Cc1ccc2c(c1)OCO2,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,0.0,,XIYPXOFSURQTTJ-UHFFFAOYSA-N,,,CHEMBL3185066,,
+[O][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=Cc1ccc2c(c1)OCO2,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SATCULPHIDQDRE-UHFFFAOYSA-N,8438.0,"This molecule appears as colorless lustrous crystals. (NTP, 1992)",CHEMBL271663,,164304.0
+[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(=O)OCc1ccc2c(c1)OCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PFWYHTORQZAGCA-UHFFFAOYSA-N,9473.0,"This molecule is a clear pale yellow liquid. Insoluble in water. (NTP, 1992)",CHEMBL1366925,,
+[C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C],CC1CCC2CC1C2(C)C,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOKSLPVRUOBDEW-UHFFFAOYSA-N,10129.0,"This molecule is a clear colorless liquid with lint-like particles. Mild odor. (NTP, 1992)",CHEMBL1422299,,
+[C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCNCC(O)c1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SQVIAVUSQAWMKL-UHFFFAOYSA-N,3306.0,This molecule is a member of phenols.,CHEMBL86882,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],Cc1ccc(O)c([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SYDNSSSQVSOXTN-UHFFFAOYSA-N,8391.0,"These molecules are yellow-colored crystals. They are slightly soluble in water and weigh more than water. Contact with the material may cause irritation to skin, eyes, and mucous membranes. They are toxic by ingestion or skin contact. They are used to make other chemicals.",CHEMBL1234658,,
+[O][=C][Branch2][Ring1][Ring2][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NXQMCAOPTPLPRL-UHFFFAOYSA-N,,,CHEMBL2130591,,
+[C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(CNC1CCCCC1)OC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DKLKMKYDWHYZTD-UHFFFAOYSA-N,10770.0,This molecule is a benzoate ester.,CHEMBL1197,,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2][=C][Ring2][Ring2][=Branch1],Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,0.0,0.0,0.0,0.0,1.0,0.0,,,0.0,,,0.0,MFOOVZCXWVAWOV-RUZDIDTESA-M,,,,Cc1cc(C)c(NC(=O)CC(CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][F],O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CJDWRQLODFKPEL-UHFFFAOYSA-N,91734.0,"This molecule is a N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a dichlorobenzene, a N-acylurea and a difluorobenzene. It is functionally related to a N-benzoylurea.",CHEMBL1328219,,
+[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CC(=O)CC(=O)Nc1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TVZIWRMELPWPPR-UHFFFAOYSA-N,,,CHEMBL1893178,,
+[N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O],N[C@@H](COP(=O)(O)O)C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BZQFBWGGLXLEPQ-REOHCLBHSA-N,68841.0,"This molecule is the L-enantiomer of O-phosphoserine. It has a role as an EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, an EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor and a mouse metabolite. It is a conjugate acid of an O-phosphonato-L-serine(2-). It is an enantiomer of an O-phospho-D-serine.",CHEMBL284377,,
+[C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,,,,,,,,0.0,,0.0,,,GEFQWZLICWMTKF-CDUCUWFYSA-N,164739.0,"This molecule is a catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has a role as an alpha-adrenergic agonist, a vasoconstrictor agent and a nasal decongestant.",CHEMBL677,,
+[C][O][C][C][=Branch1][C][=O][O],COCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMIODHQZRUFFFF-UHFFFAOYSA-N,12251.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1697714,,
+[C][C][Branch1][C][C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C],CC(C)c1ncc([N+](=O)[O-])n1C,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,NTAFJUSDNOSFFY-UHFFFAOYSA-N,26951.0,This molecule is a C-nitro compound and a member of imidazoles.,CHEMBL334786,,
+[C][Br].[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CBr.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XLWCXUMAYITRNU-UHFFFAOYSA-N,20056743.0,"cid is 20056743,compound_name is 2-(Diethylamino)ethyl hydroxy(diphenyl)acetate-bromomethane (1:1),cid_paras is 20056743,Molecular_Weight is 422.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 9,Exact_Mass is 421.12526,Monoisotopic_Mass is 421.12526,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 353,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL2360543,,
+[C][N][/C][=Branch1][Ring2][=N][\C][#N][N][C][C][S][C][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2],CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YDDXVAXDYKBWDX-UHFFFAOYSA-N,50287.0,This molecule is a member of thiazoles.,CHEMBL269646,,3937.0
+[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N],ClCc1ccccc1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YSSJFUVKVUPSFE-ZEYGOCRCSA-N,,,CHEMBL3188316,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O],O=C(O)c1cc2ccccc2cc1O,0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,ALKYHXVLJMQRLQ-UHFFFAOYSA-N,7104.0,This molecule is a naphthoic acid.,CHEMBL229301,,
+[C][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNC(C)C(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OXFGTKPPFSCSMA-UHFFFAOYSA-N,,,CHEMBL30400,,
+[N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O],NC(=O)CC[C@@H](N)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDXPYRJPNDTMRX-GSVOUGTGSA-N,145815.0,This molecule is the D-enantiomer of glutamine. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a glutamine. It is a conjugate base of a D-glutaminium. It is a conjugate acid of a D-glutaminate. It is an enantiomer of a L-glutamine. It is a tautomer of a This molecule zwitterion.,CHEMBL1232207,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCCCCCCCCCCCCC[n+]1ccc(C)cc1,0.0,,0.0,,,0.0,,,,,1.0,,JDKRQGOIZPRQRU-UHFFFAOYSA-N,,,CHEMBL1393904,,
+[C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O],CC(C)C[C@@H](N)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ROHFNLRQFUQHCH-RXMQYKEDSA-N,439524.0,This molecule is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a This molecule zwitterion.,CHEMBL1232258,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],O=[N+]([O-])c1ccc(F)cc1F,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RJXOVESYJFXCGI-UHFFFAOYSA-N,,,CHEMBL31425,,14350.0
+[N][N][C][Branch1][C][N][=S],NNC(N)=S,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,BRWIZMBXBAOCCF-UHFFFAOYSA-N,2723789.0,"This molecule is a white crystalline powder and is odorless. This material is used as a reagent for ketones and certain metals, for photography and as a rodenticide. It is also effective for control of bacterial leaf blight of rice. Not a registered pesticide in the U.S. It is a chemical intermediate for herbicides and a reagent for detection of metals. (EPA, 1998)",CHEMBL256250,,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1],C=CC(=O)OCC1CCCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YNXCGLKMOXLBOD-UHFFFAOYSA-N,,,CHEMBL3187472,,
+[O][=C][Branch1][P][N][=N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,IRJKSAIGIYODAN-UHFFFAOYSA-N,,,CHEMBL3182293,,
+[O][=C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1],O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,WKDNYTOXBCRNPV-UHFFFAOYSA-N,,,CHEMBL3185102,,
+[C][O][C][=Branch1][C][=O][N][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],COC(=O)NCCC[Si](OC)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,MVCSJYRFFFDKCX-UHFFFAOYSA-N,,,CHEMBL3187265,,
+[C][C][C][O][C][C][O][C][C][O][C][C][O],CCCOCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KCBPVRDDYVJQHA-UHFFFAOYSA-N,,,CHEMBL3184425,,
+[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][Cl],CCCCS(=O)(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WEDIIKBPDQQQJU-UHFFFAOYSA-N,,,CHEMBL3184302,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCOCCOC(=O)C(=C)C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XFCMNSHQOZQILR-UHFFFAOYSA-N,,,CHEMBL3186638,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1].[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1].[Ba+2],CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,VJFFDDQGMMQGTQ-UHFFFAOYSA-L,,,CHEMBL3185176,,
+[N][C][Branch1][C][N][=S],NC(N)=S,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UMGDCJDMYOKAJW-UHFFFAOYSA-N,2723790.0,"This molecule appears as white or off-white crystals or powder. Sinks and mixes with water. (USCG, 1999)",CHEMBL260876,,162347.0
+[C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][C][C][C],CCC(C)(O)CCCC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLHQZZUEERVIGQ-UHFFFAOYSA-N,6548.0,"This molecule is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.",CHEMBL3183871,,
+[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][C],c1ccc(-c2cccc(-c3ccccc3)c2)cc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,YJTKZCDBKVTVBY-UHFFFAOYSA-N,7076.0,"This molecule is a yellow solid. mp: 86-87 °C, bp: 365 °C. Density: 1.195 g/cm3. Insoluble in water. Usually shipped as a solid mixture with its isomers o-terphenyl and p-terphenyl that is used as a heat-transfer fluid.",CHEMBL3184163,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][=Branch1][C][=O][O],Cc1cc(Cl)ccc1OCCCC(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LLWADFLAOKUBDR-UHFFFAOYSA-N,7207.0,"This molecule is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid.",CHEMBL3187228,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O],Cc1cc(Cl)ccc1OC(C)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNTGYJSOUMFZEP-UHFFFAOYSA-N,7153.0,This molecule appears as colorless crystals. Corrosive to metals. Used as an herbicide.,CHEMBL272942,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],Cc1cc(Cl)ccc1OCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,WHKUVVPPKQRRBV-UHFFFAOYSA-N,7204.0,"This molecule is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.",CHEMBL394657,,
+[O][=C][=N][C][=C][C][=C][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][C][=C][Ring1][S],O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UPMLOUAZCHDJJD-UHFFFAOYSA-N,7570.0,"This molecule is a light yellow colored solid. It is not soluble in water. It may be toxic by ingestion, inhalation, or skin absorption. If in a solution it may or may not burn depending on the nature of the material and/or the solvent. It is used to make plastics.",CHEMBL1488467,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O],CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DDBREPKUVSBGFI-UHFFFAOYSA-N,4763.0,"This molecule appears as odorless white crystalline powder or colorless crystals. A saturated aqueous solution is acid to litmus (approximately pH 5). Slightly bitter taste. (NTP, 1992)",CHEMBL40,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][N][C][Ring1][=C][=O],CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DDBREPKUVSBGFI-UHFFFAOYSA-M,,,,CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O,
+[S][=C][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],S=C=NCCc1ccccc1,0.0,,1.0,,1.0,0.0,0.0,,0.0,1.0,,,IZJDOKYDEWTZSO-UHFFFAOYSA-N,16741.0,"This molecule is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.",CHEMBL151649,,
+[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],C=CCOC(=O)c1ccccc1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UCANFCXAKYMFGA-UHFFFAOYSA-N,24116.0,"This molecule is a clear golden liquid. (NTP, 1992)",CHEMBL1606698,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],c1ccc2c(c1)Nc1ccccc1S2,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WJFKNYWRSNBZNX-UHFFFAOYSA-N,7108.0,"This molecule is a light green to steel-blue powder. Acquires a greenish-brown tint under exposure to sunlight. (NTP, 1992)",CHEMBL828,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,996.0,"This molecule is both a manufactured chemical and a natural substance. It is a colorless-to-white solid when pure. The commercial product is a liquid. This molecule has a distinct odor that is sickeningly sweet and tarry. You can taste and smell phenol at levels lower than those that are associated with harmful effects. This molecule evaporates more slowly than water, and a moderate amount can form a solution with water. This molecule can catch fire. This molecule is used primarily in the production of phenolic resins and in the manufacture of nylon and other synthetic fibers. It is also used in slimicides (chemicals that kill bacteria and fungi in slimes), as a disinfectant and antiseptic, and in medicinal preparations such as mouthwash and sore throat lozenges., This molecule is a white crystalline mass dissolved in an aqueous solution. Solution may be colorless to slightly pink in color with a distinctive phenol odor; sharp burning taste. Aqueous solution will be acidic and act as such. Toxic by ingestion, inhalation and skin absorption; strong irritant to tissues., This molecule appears as a colorless liquid when pure, otherwise pink or red. Combustible. Flash point 175 °F. Must be heated before ignition may occur easily. Vapors are heavier than air. Corrosive to skin but because of anesthetic qualities will numb rather than burn. Upon contact skin may turn white. May be lethal by skin absorption. Does not react with water. Stable in normal transportation. Reactive with various chemicals and may be corrosive to lead, aluminum and its alloys, certain plastics, and rubber. Freezing point about 105 °F. Density 8.9 lb / gal. Used to make plastics, adhesives and other chemicals., This molecule is the white crystalline solid shipped at an elevated temperature to form a semi-solid. It is very hot and may cause burns from contact and also may cause the ignition of combustible materials. It is toxic by ingestion, and inhalation of its fumes, and skin absorption. It may also be very irritating to skin and eyes. It is used to make other chemicals., This molecule appears as a solid melting at 110 °F. Colorless if pure, otherwise pink or red. Flash point 175 °F. Density 9.9 lb / gal. Vapors are heavier than air Corrosive to the skin (turning skin white) but because of its anesthetic quality numbs rather than burn. Lethal amounts can be absorbed through the skin. Used to make plastics and adhesives., This molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate., This molecule is an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. This molecule has been used to disinfect skin and to relieve itching. This molecule is also used as an oral analgesic or anesthetic in products such as Chloraseptic to treat pharyngitis. Additionally, phenol and its related compounds are used in surgical ingrown toenail treatment, a process termed phenolization. Research indicates that parental exposure to phenol and its related compounds are positively associated with spontaneous abortion. During the second world war, phenol injections were used as a means of execution by the Nazis. This molecule is a toxic compound whose vapours are corrosive to the skin, eyes, and respiratory tract., Exposure to phenol may occur from the use of some medicinal products (including throat lozenges and ointments). Phenol is highly irritating to the skin, eyes, and mucous membranes in humans after acute (short-term) inhalation or dermal exposures. Phenol is considered to be quite toxic to humans via oral exposure. Anorexia, progressive weight loss, diarrhea, vertigo, salivation, a dark coloration of the urine, and blood and liver effects have been reported in chronically (long-term) exposed humans. Animal studies have reported reduced fetal body weights, growth retardation, and abnormal development in the offspring of animals exposed to phenol by the oral route. EPA has classified phenol as a Group D, not classifiable as to human carcinogenicity., This molecule is hydroxybenzene; Carbolic Acid. Used as a germicidal agent and as an intermediate in chemical synthesis.  Highly toxic; corrosive to the skin., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].",CHEMBL14060,,
+[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.0,0.0,1.0,0.0,1.0,1.0,,1.0,0.0,0.0,1.0,0.0,KJFMBFZCATUALV-UHFFFAOYSA-N,4764.0,"This molecule appears as white or yellowish-white to pale orange fine crystalline powder. Odorless. Aqueous solution is acidic. Colorless to pH 8.5; pink to deep-red above pH 9. Colorless in presence of large amounts of alkali. Tasteless. (NTP, 1992)",CHEMBL63857,,
+[C][O][C][=C][C][=C][Branch2][Branch1][=N][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=C][Ring2][Ring1][=N][O][C][=C][Ring2][Ring2][Branch2][O],COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITVGXXMINPYUHD-CUVHLRMHSA-N,30231.0,"This molecule appears as off-white crystals or powder. Insoluble in water. (NTP, 1992)",CHEMBL1159645,,
+[C][N][Branch1][C][C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)N=Nc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LLROQAGEAVDYFP-UHFFFAOYSA-N,23654.0,"This molecule is a clear amber liquid. (NTP, 1992)",CHEMBL3188118,,
+[S][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],S=C=Nc1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,,1.0,0.0,QKFJKGMPGYROCL-UHFFFAOYSA-N,7673.0,This molecule is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.,CHEMBL309036,,43555.0
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O],CC(=O)OC(C)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ACKALUBLCWJVNB-UHFFFAOYSA-N,,,CHEMBL3187663,,
+[C][/C][=C][\C][=Branch1][C][=O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C],C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,,,WDXRGPWQVHZTQJ-OSJVMJFVSA-N,6450278.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL410683,,166518.0
+[C][/C][=C][/C][=Branch1][C][=O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C],C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,0.0,0.0,,1.0,0.0,,1.0,0.0,1.0,0.0,1.0,WDXRGPWQVHZTQJ-AUKWTSKRSA-N,6439929.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL402063,,157879.0
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KXUHSQYYJYAXGZ-UHFFFAOYSA-N,10870.0,This molecule is a clear colorless liquids with an aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL195882,,116089.0
+[C][C][O][C][=Branch1][C][=O][Cl],CCOC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RIFGWPKJUGCATF-UHFFFAOYSA-N,10928.0,This molecule appears as a colorless liquid with a pungent odor. Flash point 66 °F. Very toxic by inhalation. Corrosive to metals and tissue. Vapors are heavier than air. Prolonged exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation.,CHEMBL3183406,,
+[C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1],C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XMSXQFUHVRWGNA-UHFFFAOYSA-N,10913.0,"These molecules is member of cyclomethicone, which are a group of liquid methyl siloxanes that have low viscosity and high volatility. Cyclomethicones are cyclic in structure with a monomer backbone of one silicon and two oxygen atoms bonded together. These molecules is used in cosmetic and personal products as a skin emollient.",CHEMBL1885178,,
+[C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring1][O],C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HTDJPCNNEPUOOQ-UHFFFAOYSA-N,10914.0,This molecule is an organosilicon compound.,CHEMBL3182063,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2cc3ccccc3cc2c1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,MWPLVEDNUUSJAV-UHFFFAOYSA-N,8418.0,"These molecules are a group of over 100 different chemicals that are formed during the incomplete burning of coal, oil and gas, garbage, or other organic substances like tobacco or charbroiled meat. PAHs are usually found as a mixture containing two or more of these compounds, such as soot. Some PAHs are manufactured. These pure PAHs usually exist as colorless, white, or pale yellow-green solids. PAHs are found in coal tar, crude oil, creosote, and roofing tar, but a few are used in medicines or to make dyes, plastics, and pesticides.",CHEMBL333179,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C@H1][Ring1][=C][C][=Branch1][C][=O][O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UWWDHYUMIORJTA-HSQYWUDLSA-N,91270.0,"This molecule is an angiotensin-converting enzyme (ACE) inhibitor which is used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations, but has yet to be linked to instances of acute liver injury.",CHEMBL1165,,
+[C][N][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCC[C@@H](Oc1ccccc1C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,VHGCDTVCOLNTBX-QGZVFWFLSA-N,54841.0,"This molecule is a selective norepinephrine reuptake inhibitor used primarily for therapy of attention deficit hyperactivity disorder. This molecule has been linked to a low rate of serum aminotransferase elevations and to rare cases of acute, clinically apparent liver injury.",CHEMBL641,,
+[O][=C][Branch1][C][O][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZKLPARSLTMPFCP-UHFFFAOYSA-N,2678.0,"These molecules is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.",CHEMBL1000,,
+[N][C][=C][C][=N][C][=C][Ring1][=Branch1],Nc1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUKYPUAOHBNCPY-UHFFFAOYSA-N,1727.0,"This molecule is a pyrimidine analogue used in the treatment of relapsing multiple sclerosis. This molecule has had limited clinical use, but has not been linked to serum enzyme elevations during treatment nor to instances of clinically apparent liver injury with jaundice.",CHEMBL284348,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=C][/N][Branch1][C][C][/C][=N][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,QXAITBQSYVNQDR-ZIOPAAQOSA-N,36324.0,"This molecule appears as white monoclinic crystals. Melting point 187-189 °F (86-87 °C). Insoluble in water. Used as an acaricide, insecticide and treatment of demodectic mange in dogs.",CHEMBL1365675,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O-1],NS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IIACRCGMVDHOTQ-UHFFFAOYSA-M,158705119.0,"cid is 158705119,compound_name is CID 158705119,cid_paras is 158705119,Molecular_Weight is 98.990,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 98.9725002,Monoisotopic_Mass is 98.9725002,Topological_Polar_Surface_Area is 91.6,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is -1,Complexity is 79.2,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)[O-],
+[C][O][C][Cl],COCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XJUZRXYOEPSWMB-UHFFFAOYSA-N,7864.0,This molecule appears as a clear colorless liquid. Flash point -4 °F. Irritates the eyes and respiratory system. Very toxic by inhalation and may be toxic by ingestion or skin absorption. Vapors are heavier than air.,CHEMBL3185256,,
+[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RKLNONIVDFXQRX-UHFFFAOYSA-N,2448.0,This molecule is an aromatic ketone.,CHEMBL28218,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][C],Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,0.0,0.0,0.0,,,0.0,0.0,,1.0,,,0.0,UMSGKTJDUHERQW-UHFFFAOYSA-N,2451.0,This molecule is an organic molecular entity.,CHEMBL32479,,
+[C][C][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MAEIEVLCKWDQJH-UHFFFAOYSA-N,2471.0,"These molecules is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. These molecules is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids.",CHEMBL1072,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Cl],C[N+](C)(C)CCCl,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,JUZXDNPBRPUIOR-UHFFFAOYSA-N,13837.0,"This molecule is a quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has a role as a plant growth retardant.",CHEMBL341956,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring1][S],CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CDKCEZNPAYWORX-UHFFFAOYSA-N,,,CHEMBL3187007,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCC(=O)c1ccccc1,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UXMQORVHJMUQFD-UHFFFAOYSA-N,74282.0,This molecule is an aromatic ketone.,CHEMBL3184477,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2],CCC(C)(C)C1CCC(OC)CC1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,AJULSUVNFQEPHC-UHFFFAOYSA-N,,,CHEMBL3187963,,
+[C][C][=C][C][=C][Branch1][C][S][C][=C][Ring1][#Branch1],Cc1ccc(S)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,WLHCBQAPPJAULW-UHFFFAOYSA-N,,,CHEMBL119359,,
+[O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C],O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,0.0,0.0,0.0,,,0.0,,1.0,0.0,,1.0,,PPJYSSNKSXAVDB-UHFFFAOYSA-N,65552.0,"This molecule is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, a human metabolite and an apoptosis inducer. It is an iodophenol, a 2-halophenol, a monocarboxylic acid and an aromatic ether.",CHEMBL549748,,
+[C][C][C][=C][C][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][C][=C][Ring1][O][=C][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][Ring2][N],CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,0.0,0.0,1.0,,,0.0,0.0,,0.0,,,,NWIVYGKSHSJHEF-UHFFFAOYSA-N,,,CHEMBL3183903,,
+[C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCc1ccc(Cl)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKNUPXIXICTRJE-UHFFFAOYSA-N,,,CHEMBL3186333,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,0.0,,0.0,,,,,,0.0,,1.0,1.0,RPWFJAMTCNSJKK-UHFFFAOYSA-N,14425.0,This molecule is a gallate ester.,CHEMBL16121,,5833.0
+[C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@H1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][=Branch2][=C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=C],COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,OVXRPXGVKBHGQO-UYWIDEMCSA-N,173058.0,"This molecule is a natural product found in Pinus sylvestris var. hamata, Picea glehnii, and other organisms with data available.",CHEMBL509586,,
+[C][C@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,,,,,,,,0.0,,0.0,,,FAKRSMQSSFJEIM-RQJHMYQMSA-N,44093.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1560,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][#Branch2],ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OTEKOJQFKOIXMU-UHFFFAOYSA-N,,,CHEMBL3182002,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YGSDEFSMJLZEOE-UHFFFAOYSA-N,338.0,"This molecule is an odorless white to light tan solid. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL424,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Cl],CCOP(=S)(OCC)SCCl,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QGTYWWGEWOBMAK-UHFFFAOYSA-N,32739.0,"This molecule is a colorless liquid. Used as a soil insecticide. Not registered as a pesticide in the U.S. (EPA, 1998)",CHEMBL1882960,,
+[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCNS(=O)(=O)c1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OHPZPBNDOVQJMH-UHFFFAOYSA-N,6637.0,"Platelets (from dilute alcohol or ligroin) or off-white solid. (NTP, 1992)",CHEMBL1492809,,
+[C][C][N][C][C][O][C][C][Ring1][=Branch1],CCN1CCOCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HVCNXQOWACZAFN-UHFFFAOYSA-N,7525.0,"This molecule appears as a colorless liquid with a strong ammonia-like odor. Severely irritates skin, eyes, and mucous membranes. Moderately soluble in water and less dense than water. Flash point 83 °F.",CHEMBL3561880,,
+[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(Cc1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HSZCJVZRHXPCIA-UHFFFAOYSA-N,7098.0,"This molecule appears as a colorless to light colored liquid. Insoluble in water and denser than water. Hence sinks in water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption.",CHEMBL1479610,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,1.0,1.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,5753.0,"This molecule is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. This molecule is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.",CHEMBL110739,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCc1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IXQGCWUGDFDQMF-UHFFFAOYSA-N,6997.0,"This molecule is a yellow liquid. Freezing point -18 °C. Flash point 172 °F., This molecule is a member of phenols., This molecule is a natural product found in Cichorium endivia, Saussurea involucrata, and other organisms with data available.",CHEMBL321029,,
+[C][=C][C][=Branch1][C][=O][C][C],C=CC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JLIDVCMBCGBIEY-UHFFFAOYSA-N,15394.0,"This molecule is an enone that is pent-1-ene substituted by an oxo group at position 3. It has a role as a human metabolite, a flavouring agent, a plant metabolite and a genotoxin.",CHEMBL1506228,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O],CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ALARQZQTBTVLJV-UHFFFAOYSA-N,8271.0,"This molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.",CHEMBL45029,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O],Cc1ccccc1OCC(O)CO,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,JWDYCNIAQWPBHD-UHFFFAOYSA-N,4059.0,This molecule is a glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. It is an aromatic ether and a glycerol ether. It is functionally related to an o-cresol.,CHEMBL229128,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1],COc1ccccc1OCC1CNC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZMNSRFNUONFLSP-UHFFFAOYSA-N,6257.0,This molecule is a member of methoxybenzenes.,CHEMBL2104790,,
+[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GKNPSSNBBWDAGH-UHFFFAOYSA-N,4057.0,This molecule is a diarylmethane.,CHEMBL524004,,
+[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,NYPJDWWKZLNGGM-RPWUZVMVSA-N,10342051.0,This molecule is a fenvalerate. It has a role as a pyrethroid ester insecticide and an agrochemical.,CHEMBL1891190,,
+[C][C][Branch2][Ring1][=Branch2][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,GJJQIGFCGLPOQK-UHFFFAOYSA-N,11832763.0,"cid is 11832763,compound_name is 2,2-Diphenyl-4-(dimethylamino)valeronitrile, (-)-,cid_paras is 11832763,Molecular_Weight is 278.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 278.178298710,Monoisotopic_Mass is 278.178298710,Topological_Polar_Surface_Area is 27,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 335,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2362721,,
+[C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,PDMMFKSKQVNJMI-BLQWBTBKSA-N,5995.0,"This molecule appears as odorless white or yellowish-white crystals or a white or creamy-white crystalline powder. (NTP, 1992)",CHEMBL1170,,
+[C][C][=C][Branch2][Ring1][#C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][N],CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,0.0,0.0,0.0,,,0.0,,,,,1.0,,AKJHMTWEGVYYSE-MLKAIKMRSA-N,,,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1,
+[N][C][=N][C][Branch1][C][N][=C][Branch1][C][N][C][Branch1][C][N][=N][Ring1][=Branch2],Nc1nc(N)c(N)c(N)n1,,0.0,,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,PZRKPUQWIFJRKZ-UHFFFAOYSA-N,,,CHEMBL2151966,,
+[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O],N=C(N)NCCC[C@H](N)C(=O)O,,,,,,,,0.0,,0.0,,,ODKSFYDXXFIFQN-BYPYZUCNSA-N,6322.0,"This molecule is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine.",CHEMBL1485,,
+[C][C][Ge][Branch1][C][Cl][Branch1][Ring1][C][C][C][C],CC[Ge](Cl)(CC)CC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CZKMPDNXOGQMFW-UHFFFAOYSA-N,,,,CC[Ge](Cl)(CC)CC,
+[C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][C],CCN1C=CN(C)C1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WDXRMHIGMAONJV-UHFFFAOYSA-N,15405197.0,"cid is 15405197,compound_name is 1-Ethyl-2,3-dimethyl-2,3-dihydro-1H-imidazole,cid_paras is 15405197,Molecular_Weight is 126.20,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 126.115698455,Monoisotopic_Mass is 126.115698455,Topological_Polar_Surface_Area is 6.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 120,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCN1C=CN(C)C1C,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ITLIBMNUPZGHKJ-UHFFFAOYSA-M,,,CHEMBL3182590,,
+[O][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=Cc1cccc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZETIVVHRRQLWFW-UHFFFAOYSA-N,,,CHEMBL238132,,
+[C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][Ring1][=C],Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,YKWQHMLRAPIWDP-UHFFFAOYSA-N,,,CHEMBL1518149,,291151.0
+[C][C@@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O],C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IAIDUHCBNLFXEF-SNRMKQJTSA-N,,,CHEMBL3183357,,
+[C][O][/N][=C][Branch2][Ring1][N][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NNULBSISHYWZJU-LLKWHZGFSA-M,45266517.0,This molecule is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=CCSC12)c1csc(N)n1,
+[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2],CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,0.0,0.0,0.0,,,0.0,1.0,,,1.0,1.0,1.0,CZCHIEJNWPNBDE-UHFFFAOYSA-N,6237.0,This molecule is an aromatic ketone.,CHEMBL232201,,
+[C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HLZKCDBHBYYCMM-UHFFFAOYSA-M,,,CHEMBL3185169,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],CCN(CC)CCOc1ccccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OTEAKJIIJRDXBV-UHFFFAOYSA-N,,,CHEMBL1617540,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,QMOWPJIFTHVQMB-UHFFFAOYSA-N,,,CHEMBL1338506,,
+[C][=C][/C][=Branch2][Ring2][C][=C][\C][=C][/C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O],C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O,0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,1.0,1.0,,LWQQLNNNIPYSNX-UROSTWAQSA-N,5288783.0,"This molecule is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as a drug allergen and an antipsoriatic. It is a member of cyclopropanes, a secondary alcohol, a triol, a hydroxy seco-steroid and a seco-cholestane.",CHEMBL1200666,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br],COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.0,1.0,0.0,,0.0,1.0,1.0,1.0,1.0,0.0,0.0,1.0,BUYMVQAILCEWRR-UHFFFAOYSA-N,4420.0,"This molecule is a white solid that may be dissolved in a liquid organic carrier with a pungent odor. It is a water emulsifiable liquid. It is insoluble in water and sinks in water. It can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. If it is in liquid form, it can easily penetrate the soil and contaminate groundwater and nearby streams. It is used as a pesticide.",CHEMBL1887067,,
+[N][#C][C][Branch1][Ring1][C][#N][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],N#CC(C#N)=NNc1cccc(Cl)c1,0.0,,0.0,1.0,,,,,,1.0,1.0,,UGTJLJZQQFGTJD-UHFFFAOYSA-N,2603.0,"This molecule is a member of the class of monochlorobenzenes that is benzene substituted by 2-(1,3-dinitrilopropan-2-ylidene)hydrazinyl and chloro groups at positions 1 and 3, respectively. It is a mitochondrial depolarizing agent that induces reactive oxygen species mediated cell death. It has a role as a geroprotector, an antibacterial agent and an ionophore. It is a nitrile, a hydrazone and a member of monochlorobenzenes. It is functionally related to a hydrazonomalononitrile.",CHEMBL224214,,139700.0
+[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Cc1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RLSSMJSEOOYNOY-UHFFFAOYSA-N,342.0,"This molecule is a colorless liquid with a sweet tarry odor. Sinks and mixes slowly with water. (USCG, 1999), This molecule is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nicotiana cavicola, Nicotiana bonariensis, and other organisms with data available., This molecule is an isomer of p-cresol and o-cresol. Cresols are organic compounds which are methylphenols. They are a widely occurring natural and manufactured group of aromatic organic compounds which are categorized as phenols (sometimes called phenolics). Depending on the temperature, cresols can be solid or liquid because they have melting points not far from room temperature. Like other types of phenols, they are slowly oxidized by long exposure to air and the impurities often give cresols a yellowish to brownish red tint. Cresols have an odor characteristic to that of other simple phenols, reminiscent to some of a medicine smell. Cresol solutions are used as household cleaners and disinfectants, perhaps most famously under the trade name Lysol. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Lysol was also advertised as a disinfecting vaginal douche in mid-twentieth century America. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote and cresylic acids, which are wood preservatives. Small organisms in soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting; heart damage; anemia; liver and kidney damage; facial paralysis; coma; and death. Breathing high levels of cresols for a short time results in irritation of the nose and throat. Aside from these effects, very little is known about the effects of breathing cresols, for example, at lower levels over longer times. Ingesting high levels results in kidney problems, mouth and throat burns, abdominal pain, vomiting, and effects on the blood and nervous system. Skin contact with high levels of cresols can burn the skin and damage the kidneys, liver, blood, brain, and lungs. (wikipedia).",CHEMBL298312,,
+[C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][N],CSc1nnc(C(C)(C)C)c(=O)n1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FOXFZRUHNHCZPX-UHFFFAOYSA-N,30479.0,"This molecule is a colorless crystalline solid. Used as an herbicide. (NIOSH, 2022)",CHEMBL1902519,,
+[C][C][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],CCSC(=O)N1CCCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DEDOPGXGGQYYMW-UHFFFAOYSA-N,16653.0,This molecule is a clear liquid with aromatic odor. Non corrosive. Used as an herbicide.,CHEMBL1865916,,
+[C][C][O],CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,702.0,"Ethanol with a small amount of an adulterant added so as to be unfit for use as a beverage., This molecule appears as a clear colorless liquid with a characteristic vinous odor and pungent taste. Flash point 55 °F. Density 6.5 lb / gal. Vapors are heavier than air., This molecule is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide., A clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages., This molecule is a volatile liquid prepared by fermentation of certain carbohydrates. This molecule acts as a central nervous system (CNS) depressant, a diuretic, and a disinfectant. Although the exact mechanism of CNS depression is unknown, alcohol may act by inhibiting the opening of calcium channels, mediated by the binding of the inhibitory neurotransmitter gamma-amino butyric acid (GABA) to GABA-A receptors, or through inhibitory actions at N-methyl-D-aspartate (NMDA)-type glutamate receptors. This molecule inhibits the production of antidiuretic hormone, thereby producing diuresis that may lead to dehydration. This agent kills organisms by denaturing their proteins., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Cinnamomum sieboldii, Thymus longicaulis, and other organisms with data available., This molecule is a clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages. Indeed, ethanol has widespread use as a solvent of substances intended for human contact or consumption, including scents, flavorings, colorings, and medicines. This molecule has a depressive effect on the central nervous system and because of its psychoactive effects, it is considered a drug. This molecule has a complex mode of action and affects multiple systems in the brain, most notably it acts as an agonist to the GABA receptors. Death from ethanol consumption is possible when blood alcohol level reaches 0.4%. A blood level of 0.5% or more is commonly fatal. Levels of even less than 0.1% can cause intoxication, with unconsciousness often occurring at 0.3-0.4 %. This molecule is metabolized by the body as an energy-providing carbohydrate nutrient, as it metabolizes into acetyl CoA, an intermediate common with glucose metabolism, that can be used for energy in the citric acid cycle or for biosynthesis. This molecule within the human body is converted into acetaldehyde by alcohol dehydrogenase and then into acetic acid by acetaldehyde dehydrogenase. The product of the first step of this breakdown, acetaldehyde, is more toxic than ethanol. Acetaldehyde is linked to most of the clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver,[77] multiple forms of cancer, and alcoholism. Industrially, ethanol is produced both as a petrochemical, through the hydration of ethylene, and biologically, by fermenting sugars with yeast. Small amounts of ethanol are endogenously produced by gut microflora through anaerobic fermentation. However most ethanol detected in biofluids and tissues likely comes from consumption of alcoholic beverages. Absolute ethanol or anhydrous alcohol generally refers to purified ethanol, containing no more than one percent water. Absolute alcohol is not intended for human consumption. It often contains trace amounts of toxic benzene (used to remove water by azeotropic distillation). Consumption of this form of ethanol can be fatal over a short time period. Generally absolute or pure ethanol is used as a solvent for lab and industrial settings where water will disrupt a desired reaction. Pure ethanol is classed as 200 proof in the USA and Canada, equivalent to 175 degrees proof in the UK system.",CHEMBL545,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][C][=O],CC(C)=CCC/C(C)=C/COC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FQMZVFJYMPNUCT-YRNVUSSQSA-N,5282109.0,This molecule is the formate ester of geraniol. It has a role as an alarm pheromone and a plant metabolite. It is functionally related to a geraniol.,CHEMBL3182514,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring2][O][C][C][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][Branch1],CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,XWPBINGFFFZAOZ-UUWRZZSWSA-N,,,CHEMBL3185329,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Branch1][C][N][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][=N],CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,0.0,1.0,1.0,,1.0,1.0,,,1.0,0.0,,1.0,GWLFIMOOGVXSMZ-UHFFFAOYSA-N,,,CHEMBL434812,,
+[N][#C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,FEUYWSUGGBUMAB-BOADVZGGSA-N,145785274.0,"cid is 145785274,compound_name is 4,4-difluoro-1-[2-[[(1S,5S)-8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile,cid_paras is 145785274,Molecular_Weight is 376.4,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 376.18231567,Monoisotopic_Mass is 376.18231567,Topological_Polar_Surface_Area is 85.2,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 602.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184798,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][O],CC(C)(CO)C(O)C(=O)NCCCO,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,SNPLKNRPJHDVJA-UHFFFAOYSA-N,4678.0,"This molecule is an alcohol derivative of pantothenic acid, a component of the B complex vitamins and an essential component of a normally functioning epithelium. This molecule exists as a racemic mixture containing both the dextrorotatory form (dexpanthenol) and the levorotatory form (levopanthenol). While pantothenic acid is optically active, only the dextrorotatory form ([DB09357]) is biologically active.  Dexpanthenol, the active form of panthenol, is enzymatically cleaved to form pantothenic acid (Vitamin B5), which is an essential component of Coenzyme A that acts as a cofactor in many enzymatic reactions that are important for protein metabolism in the epithelium.  Due to its good penetration and high local concentrations, dexpanthanol is used in many topical products, such as ointments and lotions for treatment of dermatological conditions to relieve itching or promote healing. Dermatological effects of the topical use of dexpanthenol include increased fibroblast proliferation and accelerated re-epithelialization in wound healing. Furthermore, it acts as a topical protectant, moisturizer, and has demonstrated anti-inflammatory properties.",CHEMBL1371937,,
+[C][C][O][P][=Branch1][C][=O][Branch1][C][Cl][Cl],CCOP(=O)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YZBOZNXACBQJHI-UHFFFAOYSA-N,15158.0,"This molecule is strongly irritating to skin. It may cause visible destruction or irreversible alterations in human skin tissue at the site of contact. It is very toxic by ingestion, inhalation, or by skin absorption. It may be combustible though it may require some effort to ignite.",CHEMBL1334159,,244111.0
+[C][C][C][C][Sn][Branch1][C][Cl][Branch1][Branch1][C][C][C][C][C][C][C][C],CCCC[Sn](Cl)(CCCC)CCCC,0.0,,0.0,,,,1.0,1.0,0.0,,1.0,,GCTFWCDSFPMHHS-UHFFFAOYSA-M,15096.0,This molecule is an inorganic molecular entity.,,CCCC[Sn](Cl)(CCCC)CCCC,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],COC(=O)c1cccc(C(=O)OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VNGOYPQMJFJDLV-UHFFFAOYSA-N,,,CHEMBL2010300,,
+[C][O][C][Branch1][C][C][Branch1][Ring1][O][C][O][C],COC(C)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HDPNBNXLBDFELL-UHFFFAOYSA-N,,,CHEMBL3188558,,
+[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][=Branch1][C][=O][C][=C][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LINVVMHRTUSXHL-GGVPDPBRSA-N,10046567.0,This molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is a 3beta-hydroxy steroid and a 15-oxo steroid.,CHEMBL2104586,,
+[C][C][O][C][C][=Branch1][C][=O][O],CCOCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YZGQDNOIGFBYKF-UHFFFAOYSA-N,12301.0,"This molecule is a liquid. (NTP, 1992)",CHEMBL1159929,,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Branch1][O][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][Ring1][=N][C],CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,FVUGZKDGWGKCFE-UHFFFAOYSA-N,,,CHEMBL1423553,,267076.0
+[O][=C][O][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,ANMLJLFWUCQGKZ-UHFFFAOYSA-N,48229.0,This molecule is a member of benzofurans.,CHEMBL1081506,,
+[C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C],CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,DLZBUNUDESZERL-UHFFFAOYSA-N,,,CHEMBL3183805,,
+[C][C][C][=C][Branch2][Ring2][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][S][C][O][N][=Ring2][Ring1][#Branch2],Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,,,,,,,,0.0,,0.0,,,KQOXLKOJHVFTRN-UHFFFAOYSA-N,1684.0,"This molecule is an antiviral drug from viral capsid inhibitor class, manufactured by Schering-Plough and intended for the prevention of acute asthma exacerbations and common cold symptoms in asthmatic patients who have had exposure to picornavirus. It acts by inhibiting viral replication. The use of pleconaril has not gained approval by the U.S. Food and Drug Administration (FDA) due to the fact that it has been found to induce CYP3A enzyme activity, therefore increasing the risk for serious drug interactions.",CHEMBL29609,,
+[C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],CC(C(=O)c1ccccc1)N(C)C,,,,,,,,0.0,,0.0,,,KBHMHROOFHVLBA-UHFFFAOYSA-N,71872.0,This molecule is an aromatic ketone.,CHEMBL2105245,,
+[C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VONGZNXBKCOUHB-UHFFFAOYSA-N,7650.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3183179,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCCCCCCCCCCCC(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XIRNKXNNONJFQO-UHFFFAOYSA-N,12366.0,This molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a hexadecanoate ester and a long-chain fatty acid ethyl ester.,CHEMBL3561042,,
+[C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N],CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,,,,,,,,0.0,,0.0,,,YLRNESBGEGGQBK-UHFFFAOYSA-N,10839.0,This molecule is a benzoate ester.,CHEMBL127487,,75506.0
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C],Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1,,,,,,,,1.0,,0.0,,,QQKNSPHAFATFNQ-UHFFFAOYSA-N,60870.0,This molecule is an agent belonging to the glitazone class of antidiabetic agents with antihyperglycemic and anti-inflammatory activities. This molecule may be able to abrogate acute cerebral inflammatory responses via its suppression of proinflammatory gene expression.,CHEMBL55624,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,,,,,,,,0.0,,0.0,,,WRNXUQJJCIZICJ-UHFFFAOYSA-N,119369.0,This molecule is a member of benzamides. It has a role as an aquaretic.,CHEMBL420762,,44992.0
+[O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,VGIGHGMPMUCLIQ-UHFFFAOYSA-N,60785.0,This molecule is a sulfonic acid derivative and a member of naphthalenes.,CHEMBL83894,,45856.0
+[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,,,,,,,,0.0,,0.0,,,JLRNKCZRCMIVKA-UHFFFAOYSA-N,5217.0,This molecule is an organic molecular entity.,CHEMBL2105435,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][=N],CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,,,,,,,,0.0,,0.0,,,MGKUHWMKIYHWOJ-AOHZBQACSA-N,216265.0,This molecule is a penicillin.,CHEMBL2105430,,
+[C][=C][C][=C][Branch1][=N][C@H1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C],c1ccc([C@H]2CN3CCSC3=N2)cc1,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,HLFSDGLLUJUHTE-SNVBAGLBSA-N,26879.0,"This molecule is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.",CHEMBL1454,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],CCCCCCOC(=O)C(C)C,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CYHBDKTZDLSRMY-UHFFFAOYSA-N,16872.0,This molecule is a carboxylic ester.,CHEMBL3187477,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=O],COC(C)(C)CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KOKPBCHLPVDQTK-UHFFFAOYSA-N,7884.0,This molecule appears as a clear colorless liquid. Insoluble in water and less dense than water. Vapors heavier than air. Used as a solvent.,CHEMBL3185318,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=C],CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YPDXSCXISVYHOB-UHFFFAOYSA-N,,,CHEMBL3185311,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=O],COc1ccccc1/C=C/C=O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KKVZAVRSVHUSPL-GQCTYLIASA-N,641298.0,This molecule is a member of cinnamaldehydes.,CHEMBL83159,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][P],CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XITRBUPOXXBIJN-UHFFFAOYSA-N,,,CHEMBL1871877,,
+[C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,YKOCPBMVMBUTAX-UHFFFAOYSA-N,7331.0,"This molecule is a light tan solid. (NTP, 1992)",CHEMBL1325964,,241883.0
+[C][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][C][Ring1][P][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QDTMJKXRTWLGGY-VHEBQXMUSA-M,,,,CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1N=Nc1ccccc1,
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O],Cc1ccc(C)c(S(=O)(=O)O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IRLYGRLEBKCYPY-UHFFFAOYSA-N,,,CHEMBL3182118,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=Cc1ccccc1S(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SHHKMWMIKILKQW-UHFFFAOYSA-M,,,,O=Cc1ccccc1S(=O)(=O)[O-],
+[N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O],NCCCC(O)(P(=O)([O-])O)P(=O)(O)O,,,,,,,,0.0,,0.0,,,OGSPWJRAVKPPFI-UHFFFAOYSA-M,17684448.0,This molecule is an organic anion. It is a conjugate base of an alendronic acid.,,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2].[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2],COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OJOOUQMEQYGIDH-WEOKCGDASA-N,,,,COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314.COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZZYHCCDMBJTROG-UHFFFAOYSA-N,,,CHEMBL1586457,,
+[C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][C@H1][Branch1][C][N][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N][=C][S][Ring1][S][=C][S][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1],Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1,1.0,0.0,,,0.0,,0.0,,0.0,,0.0,1.0,NBLHOLNNKJBEDC-XOGQCRKLSA-N,5496540.0,This molecule is a natural product found in Streptomyces verticillus with data available.,CHEMBL1794651,,
+[C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O],CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,0.0,1.0,,1.0,,1.0,,1.0,1.0,0.0,1.0,1.0,XDXDZDZNSLXDNA-TZNDIEGXSA-N,42890.0,"This molecule is a monosaccharide derivative, an anthracycline antibiotic and a deoxy hexoside. It derives from a hydride of a tetracene.",CHEMBL1117,,
+[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,LNEPOXFFQSENCJ-UHFFFAOYSA-N,3559.0,This molecule is a conventional antipsychotic agent used in the treatment of acute and chronic psychosis. This molecule therapy is commonly associated with minor serum aminotransferase elevations and in very rare instances has been linked to clinically apparent acute liver injury.,CHEMBL54,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1],c1ccc2c(c1)CCNC2,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UWYZHKAOTLEWKK-UHFFFAOYSA-N,7046.0,This molecule is a member of isoquinolines.,CHEMBL14346,,5029.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],c1ccc2c(c1)CCCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXWXQJXEFPUFDZ-UHFFFAOYSA-N,8404.0,"This molecule appears as a light colored liquid. May be irritating to skin, eyes and mucous membranes.",CHEMBL1575635,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2],Cc1cc(C)c(C)c(C)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BFIMMTCNYPIMRN-UHFFFAOYSA-N,10695.0,"This molecule appears as a pale yellow to white liquid with a camphor-like odor. Flash point 165 °F. Less dense than water and only negligibly soluble in water. Slightly irritates the skin and eyes. Slightly toxic by ingestion but may irritate the mouth, throat and gastrointestinal tract.",CHEMBL1797133,,
+[C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C][O],COC(C)COC(C)COC(C)CO,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WAEVWDZKMBQDEJ-UHFFFAOYSA-N,25054.0,"This molecule is a colorless liquid with a mild odor. (USCG, 1999)",CHEMBL3183760,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C],COC(=O)CCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTDYIOOONNVFMA-UHFFFAOYSA-N,14242.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL1609626,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WYWZRNAHINYAEF-UHFFFAOYSA-N,30541.0,This molecule is a benzoate ester.,CHEMBL1323699,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C],CCCCCC1C(=O)CCC1CC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVWWIYGFBYDJQC-UHFFFAOYSA-N,102861.0,This molecule is a lipid. It is functionally related to a jasmonic acid.,CHEMBL1530328,,
+[C][=C][C][O][C][=C][Branch1][C][Br][C][=C][Branch2][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][Branch1][Branch1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][Br],C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PWXTUWQHMIFLKL-UHFFFAOYSA-N,,,CHEMBL3185920,,
+[O][C][C][O][C][C][#C][C][O][C][C][O],OCCOCC#CCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,IXAWTPMDMPUGLV-UHFFFAOYSA-N,,,CHEMBL3187230,,
+[N][C][C][O][C][C][N],NCCOCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GXVUZYLYWKWJIM-UHFFFAOYSA-N,75982.0,This molecule is a poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound.,CHEMBL3183428,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)C(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKRZOJADNVOXPM-UHFFFAOYSA-N,16306.0,This molecule is a dicarboxylic acid.,CHEMBL3185643,,
+[O][C][C][N][Branch1][Ring2][C][C][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O],OCCN(CCO)CCN(CCO)CCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BYACHAOCSIPLCM-UHFFFAOYSA-N,,,CHEMBL3187444,,
+[C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1],CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DWRKFAJEBUWTQM-UHFFFAOYSA-N,91673.0,"This molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.",CHEMBL270271,,
+[C][C][C][C][C][C][C][=O],CCCCCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FXHGMKSSBGDXIY-UHFFFAOYSA-N,8130.0,"This molecule appears as a colorless, oily liquid with a penetrating fruity odor. Insoluble in water and less dense than water. Hence floats on water. Used to make perfumes and pharmaceuticals., This molecule is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Castanopsis cuspidata, Peristeria elata, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. This molecule is found in allspice. This molecule is found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. This molecule is a flavouring agent This molecule or heptanaldehyde is an alkyl aldehyde with a strong fruity odor which is used as an ingredient in cosmetics, perfumes, and flavors. It can be obtained from castor oil by distillation under reduced pressure. Industrially, it is used in the manufacture of 1-heptanol and ethyl heptanoate. This molecule belongs to the family of Medium-chain Aldehydes. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms.",CHEMBL18104,,
+[C][C][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2],CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SPFYMRJSYKOXGV-UHFFFAOYSA-N,71188.0,"This molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes.",CHEMBL15511,,
+[C][C][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O],CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQRORFVVSGFNRO-UTINFBMNSA-N,51634.0,"This molecule is an oral inhibitor of glucosylceramide synthase which is used in the therapy of type 1 Gaucher disease. Clinical experience with miglustat is limited, but it has not been linked to serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.",CHEMBL1029,,
+[F][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=N],Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,,SMANXXCATUTDDT-QPJJXVBHSA-N,941361.0,This molecule is a diarylmethane.,CHEMBL30008,,
+[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][N][C][C][Ring1][#Branch1],O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,NGOGFTYYXHNFQH-UHFFFAOYSA-N,3547.0,This molecule has been investigated in Carotid Stenosis.,CHEMBL38380,,
+[C][N][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,LUZRJRNZXALNLM-JGRZULCMSA-N,10531.0,"This molecule is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic, a vasoconstrictor agent, a dopamine agonist and a sympatholytic agent. It is an ergot alkaloid and a semisynthetic derivative.",CHEMBL1732,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O],CC(C)[C@@H]1CC[C@@H](C)CC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NFLGAXVYCFJBMK-BDAKNGLRSA-N,26447.0,"This molecule is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2S,5R-stereoisomer). It is an enantiomer of a (+)-menthone.",CHEMBL276311,,
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch2][C@@H1][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][O][C][O][Ring1][O],COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZUTXVTYJDCMDU-RBUKOAKNSA-N,656743.0,This molecule is a member of isoquinolines.,CHEMBL1441048,,
+[C][C][O][C][=N][C][Branch1][C][F][=C][C][=N][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][Ring2][Ring1][=Branch1][Ring1][P],CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,QNXAVFXEJCPCJO-UHFFFAOYSA-N,3081304.0,This molecule is a sulfonamide.,CHEMBL1873575,,
+[C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O-1][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C],CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,,0.0,HJYYPODYNSCCOU-OSIZACAASA-M,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][C][N][=C][S][C][=Ring1][Branch1][C][C][O],Cc1ncsc1CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BKAWJIRCKVUVED-UHFFFAOYSA-N,1136.0,"This molecule is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It is functionally related to a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.",CHEMBL1236482,,
+[C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],c1ccc(Sc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,LTYMSROWYAPPGB-UHFFFAOYSA-N,8766.0,This molecule is an aryl sulfide that consists of two phenyl groups connected by a sulphur atom.,CHEMBL219876,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,POULHZVOKOAJMA-UHFFFAOYSA-N,3893.0,"This molecule is a white solid with a slight odor of bay oil. (USCG, 1999)",CHEMBL108766,,
+[O][=C][Branch1][C][O][C][Cl],O=C(O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,FOCAUTSVDIKZOP-UHFFFAOYSA-N,300.0,"This molecule is a colorless to light-brown crystalline material. It is soluble in water and sinks in water. Combustible. It is transported as a molten liquid and therefore can cause thermal burns. It is toxic by ingestion, skin absorption and inhalation of dust. It is corrosive to metals and tissue.",CHEMBL14090,,
+[C][C@H1][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][Ring1][Branch1][C][C][O][C@H1][Ring2][Ring1][C][Ring1][#C],C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QVCMHGGNRFRMAD-XFGHUUIASA-N,9415.0,This molecule is a pyrrolizidine alkaloid.,CHEMBL521035,,
+[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QPGGEKPRGVJKQB-UHFFFAOYSA-N,9419.0,This molecule is a dibenzodiazepine.,CHEMBL1442422,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2],O=C(Cl)c1ccc(C(=O)Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LXEJRKJRKIFVNY-UHFFFAOYSA-N,,,CHEMBL1893301,,
+[C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O][=Ring1][=N],COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FABPRXSRWADJSP-MEDUHNTESA-N,152946.0,This molecule is a fourth generation fluoroquinolone with expanded activity against gram-positive bacteria as well as atypical pathogens. This molecule has been linked to mild ALT elevations during therapy and to rare instances of idiosyncratic acute liver injury with symptoms and jaundice.,CHEMBL32,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#C][=O],CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,,,,,,,,,,1.0,,,XPCFTKFZXHTYIP-PMACEKPBSA-N,5362124.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor widely used in the therapy of hypertension. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL838,,
+[C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P],CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,0.0,UQGKUQLKSCSZGY-UHFFFAOYSA-N,130881.0,This molecule is a member of biphenyls.,CHEMBL1200692,,225104.0
+[C][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O],CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UNAANXDKBXWMLN-UHFFFAOYSA-N,5210.0,"This molecule is a serotonin and norepinephrine reuptake inhibitor which has been used for short- and long-term therapy of obesity, but which was withdrawn from use in the United States in 2010 because of increased risk of cardiovascular events. In large clinical trials, sibutramine therapy was not associated with serum enzyme elevations, and it has only rarely been implicated in cases of clinically apparent, acute liver injury.",CHEMBL1419,,
+[C][C@@H1][O][C@@H1][Branch2][=Branch1][#Branch1][O][C][C@H1][O][C@@H1][Branch2][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][Branch1][O][C][C][O][=C][Ring1][=C][O][C][=C][C][Branch1][Branch1][O][C][C][O][=C][C][Branch1][C][O][=C][Ring1][O][C][Ring2][Ring1][=N][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IYVFNTXFRYQLRP-VVSTWUKXSA-N,5486699.0,This molecule has been used in trials studying the treatment of Chronic Venous Insufficiency.,CHEMBL3182320,,
+[C][C][Branch1][C][C][C][C][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2],CC1(C)CC(N)CC(C)(C)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,FTVFPPFZRRKJIH-UHFFFAOYSA-N,,,CHEMBL368366,,
+[C][C][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][S][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][N][C][Ring2][=Branch1][Ring1][=O],CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,DEQANNDTNATYII-RRCPSWKPSA-N,,,CHEMBL3182554,,
+[C][C][C][Branch1][C][C][S][S][C][Branch1][C][C][C][C],CCC(C)SSC(C)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QTWKINKGAHTPFJ-UHFFFAOYSA-N,94314.0,This molecule is a natural product found in Ferula assa-foetida with data available.,CHEMBL3189103,,
+[C][C][=C][C][=C][C][Branch1][S][O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P],Cc1cccc(OCCOc2cccc(C)c2)c1,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,OAGNKYSIOSDNIG-UHFFFAOYSA-N,,,CHEMBL3187070,,
+[C][C][Branch1][C][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C],CC(C)c1ccc2sc3ccccc3c(=O)c2c1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,1.0,,0.0,KTALPKYXQZGAEG-UHFFFAOYSA-N,,,CHEMBL3184930,,
+[O][=C][Branch1][Branch2][C][C][N][C][C][Ring1][Ring1][O][C][C][Branch1][Ring1][C][O][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][N][C][C][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][N][C][C][Ring1][Ring1],O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KAPCRJOPWXUMSQ-UHFFFAOYSA-N,,,CHEMBL3186276,,
+[C][#C][C][Branch1][C][O][C][Branch1][Ring1][C][C][C][C][C][C],C#CC(O)C(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CUUQUEAUUPYEKK-UHFFFAOYSA-N,,,,C#CC(O)C(CC)CCCC,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O],CCCCCCCCCCCCCC=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UHUFTBALEZWWIH-UHFFFAOYSA-N,31291.0,"These molecules is a long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has a role as a bacterial metabolite and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a tetradecane.",CHEMBL2228569,,
+[O][=C][C][Branch1][C][Br][Branch1][C][Br][Br],O=CC(Br)(Br)Br,0.0,,0.0,,,1.0,1.0,1.0,1.0,1.0,,,YTGSYRVSBPFKMQ-UHFFFAOYSA-N,,,CHEMBL3189061,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TUNFSRHWOTWDNC-UHFFFAOYSA-N,11005.0,"This molecule is an oily white crystalline solid. (NTP, 1992)",CHEMBL111077,,
+[Cl][C][=C][Branch1][C][Cl][C][Ring1][Ring2][Branch1][C][Cl][Cl],ClC1=C(Cl)C1(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BLZOHTXDDOAASQ-UHFFFAOYSA-N,,,CHEMBL3560762,,
+[O][=C][Branch1][C][O][C][Branch1][C][Br][Branch1][C][Br][Br],O=C(O)C(Br)(Br)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,QIONYIKHPASLHO-UHFFFAOYSA-N,,,CHEMBL502627,,
+[C][C@H1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1],C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,0.0,0.0,,,1.0,1.0,,,0.0,1.0,1.0,0.0,DWTTZBARDOXEAM-GXTWGEPZSA-N,2999413.0,"This molecule is a white fluffy powder. (NTP, 1992)",CHEMBL450613,,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0.0,,1.0,,1.0,1.0,0.0,,1.0,0.0,,0.0,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,5281708.0,"This molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate acid of a daidzein(1-)., This molecule is an isoflavone extract from soy, which is an inactive analog of the tyrosine kinase inhibitor genistein. It has antioxidant and phytoestrogenic properties. (NCI), This molecule is a natural product found in Pericopsis elata, Thermopsis lanceolata, and other organisms with data available., This molecule is one of several known isoflavones. Isoflavones compounds are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Up until recently, daidzein was considered to be one of the most important and most studied isoflavones, however more recently attention has shifted to isoflavone metabolites. Equol represents the main active product of daidzein metabolism, produced via specific microflora in the gut. The clinical effectiveness of soy isoflavones may be a function of the ability to biotransform soy isoflavones to the more potent estrogenic metabolite, equol, which may enhance the actions of soy isoflavones, owing to its greater affinity for estrogen receptors, unique antiandrogenic properties, and superior antioxidant activity. However, not all individuals consuming daidzein produce equol. Only approximately one-third to one-half of the population is able to metabolize daidzein to equol. This high variability in equol production is presumably attributable to interindividual differences in the composition of the intestinal microflora, which may play an important role in the mechanisms of action of isoflavones. But, the specific bacterial species in the colon involved in the production of equol are yet to be discovered.  (A3191, A3189).",CHEMBL8145,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,,0.0,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,HKQYGTCOTHHOMP-UHFFFAOYSA-N,5280378.0,This molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a phytoestrogen and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is functionally related to a daidzein. It is a conjugate acid of a formononetin(1-).,CHEMBL242341,,
+[C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCCc1ccc(O)cc1,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,,1.0,0.0,NTDQQZYCCIDJRK-UHFFFAOYSA-N,15730.0,"This molecule is a member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. It has a role as a surfactant, a xenoestrogen and a metabolite.",CHEMBL195437,,118714.0
+[C][C][C][C][C][C][C][O],CCCCCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BBMCTIGTTCKYKF-UHFFFAOYSA-N,8129.0,"Watery colorless liquid with a weak alcohol odor. Floats on water. (USCG, 1999), This molecule is a primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol and a heptanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Aspalathus linearis, and other organisms with data available.",CHEMBL273459,,
+[N][#C][C][C][C][C][C][#N],N#CCCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTGRAWJCKBQKAO-UHFFFAOYSA-N,8128.0,"This molecule appears as a colorless to light yellow liquid which is fairly soluble and is less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption., This molecule is a chemical compound of cyanide. It is is an important precursor to the polymer nylon 66. (L584)",CHEMBL2132938,,
+[C][C][C][C][C][C][O],CCCCCCO,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,8103.0,"This molecule appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent., This molecule appears as a clear colorless liquid. Flash point 149 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available., This molecule is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.",CHEMBL14085,,
+[C][C][C][C][C][C][N],CCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,BMVXCPBXGZKUPN-UHFFFAOYSA-N,8102.0,"This molecule appears as a water-white liquid with an amine-like odor. Less dense than water and poorly soluble in water. Hence floats on water. May be toxic by inhalation, ingestion or skin absorption.",CHEMBL1320720,,
+[O][C][C][N][C][C][O],OCCNCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZBCBWPMODOFKDW-UHFFFAOYSA-N,8113.0,"This molecule appears as oily colorless liquid or solid white crystals. Slight rotten fish or ammonia odor. Denser than water. (USCG, 1999)",CHEMBL119604,,
+[C][=C][Branch1][C][C][C][N][C][C],C=C(C)CNCC,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AXTLFVLHXSDZOW-UHFFFAOYSA-N,,,CHEMBL3187873,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GYHPTPQZVBYHLC-UHFFFAOYSA-N,,,CHEMBL3183264,,
+[N][#C][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,0.0,,,,,1.0,,,1.0,,,1.0,KFPBGJYBKSQIAI-UHFFFAOYSA-N,,,CHEMBL3188934,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1],O=C1c2ccccc2C(=O)N1SC1CCCCC1,0.0,,0.0,,0.0,0.0,,0.0,0.0,1.0,1.0,,UEZWYKZHXASYJN-UHFFFAOYSA-N,,,CHEMBL1532794,,294995.0
+[C][C][Si][Branch1][#Branch1][O][C][Branch1][C][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KXJLGCBCRCSXQF-UHFFFAOYSA-N,,,CHEMBL3185159,,
+[C][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O],CCCOCC(C)OCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,WEZPLQKRXDBPEP-UHFFFAOYSA-N,,,CHEMBL1392153,,258938.0
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][Cl],O=C1c2ccccc2C(=O)N1CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JKGLRGGCGUQNEX-UHFFFAOYSA-N,,,CHEMBL369138,,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,1.0,SJDACOMXKWHBOW-UHFFFAOYSA-N,31315.0,This molecule is a member of indoles.,CHEMBL245807,,
+[C][C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][C][=C][Ring1][=N],CCOc1ccc(NC(=O)CC(C)=O)cc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WWROGCAUSKGAMX-UHFFFAOYSA-N,,,CHEMBL3184726,,
+[O][=C][Branch1][Ring1][C][S][O][C][C][O][C][=Branch1][C][=O][C][S],O=C(CS)OCCOC(=O)CS,0.0,0.0,,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,PSYGHMBJXWRQFD-UHFFFAOYSA-N,,,CHEMBL3186931,,
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)C(=O)O[Hg]c1ccccc1,0.0,1.0,,,,1.0,1.0,,,1.0,,1.0,RRFGSWMKSSCUSU-UHFFFAOYSA-M,,,,CC(O)C(=O)O[Hg]c1ccccc1,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C],CCN(CC)C(=O)N(CC)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UWHSPZZUAYSGTB-UHFFFAOYSA-N,,,CHEMBL12024,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O],Cc1ccc(N)cc1S(=O)(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BRKFTWHPLMMNHF-UHFFFAOYSA-N,,,CHEMBL3185619,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,0.0,0.0,0.0,0.0,0.0,,,1.0,,,1.0,,SQFXATUXPUCFFO-UHFFFAOYSA-N,,,CHEMBL3187347,,
+[C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][S][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][#C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][Ring1][C][=O][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][=Branch1][C][Ring2][Branch1][#Branch2],CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,0.0,,,0.0,,,,,1.0,0.0,,,OGWKCGZFUXNPDA-XQKSVPLYSA-N,5978.0,This molecule appears as a white crystalline solid. Melting point 218 °C. Used as an antineoplastic.,CHEMBL90555,,49988.0
+[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],COC(=O)COc1ccc(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HWIGZMADSFQMOI-UHFFFAOYSA-N,,,CHEMBL1327631,,242327.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,0.0,1.0,0.0,,,0.0,,,1.0,,,1.0,VYZAHLCBVHPDDF-UHFFFAOYSA-N,6.0,"This molecule appears as pale yellow needles, almond odor.",CHEMBL292687,,
+[C][=C][Branch1][C][C][C][Cl],C=C(C)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OHXAOPZTJOUYKM-UHFFFAOYSA-N,11241.0,This molecule appears as a colorless to straw-colored liquid with a sharp penetrating odor. Less dense than water and insoluble in water. Flash point below 0 °F. May be toxic by ingestion. Irritating to skin and eyes. Used to make plastics and pharmaceuticals.,CHEMBL157368,,94241.0
+[C][C][=Branch2][Ring1][N][=C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N],CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,,,,,,,,0.0,,0.0,,,BTNNPSLJPBRMLZ-UHFFFAOYSA-N,3032771.0,"This molecule is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It is functionally related to a thiamine(1+).",,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,
+[O][=C][O][C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][=C][Ring1][=Branch2][Cl],O=C1OC(O)C(C(Cl)Cl)=C1Cl,0.0,1.0,0.0,,0.0,,1.0,1.0,1.0,,,1.0,WNTRMRXAGJOLCU-UHFFFAOYSA-N,53665.0,This molecule is a butenolide.,CHEMBL1450607,,
+[C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][#Branch1][C],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,1.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,1.0,QMBJSIBWORFWQT-DFXBJWIESA-N,9324.0,This molecule is a corticosteroid hormone.,CHEMBL110691,,
+[N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],Nc1ccc(Oc2ccc(Cl)cc2)cc1,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,YTISFYMPVILQRL-UHFFFAOYSA-N,,,CHEMBL1521156,,291942.0
+[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N],Cc1cc(O)ccc1N,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,1.0,1.0,,QGNGOGOOPUYKMC-UHFFFAOYSA-N,17819.0,This molecule is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.,CHEMBL3092390,,
+[N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],Nc1ccc2c3c(cccc13)-c1ccccc1-2,0.0,,1.0,,1.0,,,,0.0,,,,VHGJAFIHUSTRGB-UHFFFAOYSA-N,,,CHEMBL103583,,60802.0
+[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N],Cc1cccc(O)c1N,0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,FEDLEBCVFZMHBP-UHFFFAOYSA-N,3014138.0,"CID is 3014138,compound_name is 2-Amino-3-methylphenol,cid_paras is 3014138,Molecular_Weight is 123.15,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 123.068413911,Monoisotopic_Mass is 123.068413911,Topological_Polar_Surface_Area is 46.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 94.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3184934,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,,,1.0,,,,1.0,0.0,,1.0,,WXCIBNGOVJQXTI-UHFFFAOYSA-N,18506491.0,"cid is 18506491,compound_name is 1-Hexadecyl-3-methylimidazolium tetrafluoroborate,cid_paras is 18506491,Molecular_Weight is 394.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 15,Exact_Mass is 394.3142421,Monoisotopic_Mass is 394.3142421,Topological_Polar_Surface_Area is 8.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 249.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3134307,,
+[C][C][C][C][C][C][C][C][C][Cl],CCCCCCCCCCl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RKAMCQVGHFRILV-UHFFFAOYSA-N,,,CHEMBL3182251,,
+[N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],N#Cc1cc2ccccc2c2ccccc12,1.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,CWFIYYOQYVYBPW-UHFFFAOYSA-N,,,CHEMBL3182956,,
+[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0,,,,,,1.0,,0.0,1.0,1.0,,XEFQLINVKFYRCS-UHFFFAOYSA-N,5564.0,"This molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL849,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BAZVSMNPJJMILC-UHFFFAOYSA-N,41368.0,"This molecule is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, a xenobiotic metabolite and an antifungal agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a conazole fungicide, a triazole fungicide, a secondary alcohol and a hemiaminal ether., This molecule is a natural product found in Brassica napus with data available., This molecule is a fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. Its mode of action is selective with curative, protective and eradicant action. It disrupts membrane function.",CHEMBL520275,,
+[O][=C][Branch1][C][O][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=C(O)COc1nc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,REEQLXCGVXDJSQ-UHFFFAOYSA-N,41428.0,"This molecule is a monocarboxylic acid that is (pyridin-2-yloxy)acetic acid substituted by chloro groups at positions 3, 5 and 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is an aromatic ether, a chloropyridine and a monocarboxylic acid.",CHEMBL1865925,,
+[N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],Nc1ccc(N=Nc2ccccc2)c(N)n1,0.0,0.0,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,QPFYXYFORQJZEC-UHFFFAOYSA-N,4756.0,"This molecule is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and a monoazo compound. It is a conjugate base of a phenazopyridine(1+).",CHEMBL1625467,,
+[C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C],Cc1cccc(S(=O)(=O)[O-])c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZZXDRXVIRVJQBT-UHFFFAOYSA-M,22218081.0,This molecule is an organosulfur compound and a sulfonic acid derivative.,,Cc1cccc(S(=O)(=O)[O-])c1C,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][C][O][Ring1][Ring1],CCCCCCCCCCCCOCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VMSIYTPWZLSMOH-UHFFFAOYSA-N,17163.0,"This molecule is a clear colorless viscous liquid. (NTP, 1992)",CHEMBL1574716,,305642.0
+[C][C][C][C][C][C][C][C][C][C][C][C][Cl],CCCCCCCCCCCCCl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,YAYNEUUHHLGGAH-UHFFFAOYSA-N,8192.0,"This molecule is a clear colorless oily liquid. (NTP, 1992)",CHEMBL1472384,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCCCC(=O)N(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,AOMUHOFOVNGZAN-UHFFFAOYSA-N,8430.0,"This molecule is an off-white waxy solid. (NTP, 1992)",CHEMBL1996872,,
+[C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][=N][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][=C],C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,KSFOVUSSGSKXFI-UHFFFAOYSA-L,,,,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C,
+[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C)CCOC(=O)c1ccc(N(C)C)cc1,0.0,0.0,,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,OFSAUHSCHWRZKM-UHFFFAOYSA-N,88836.0,This molecule is a benzoate ester.,CHEMBL1358100,,
+[O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],Oc1cc(O)cc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,QCDYQQDYXPDABM-UHFFFAOYSA-N,359.0,"This molecule is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite. It is a phenolic donor and a benzenetriol., This molecule has been used in trials studying the diagnostic of Colonoscopy., This molecule is a natural product found in Ecklonia cava, Alpinia blepharocalyx, and other organisms with data available.",CHEMBL473159,,
+[O][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],O=c1[nH]c(=O)c2ccccc2o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OAYRYNVEFFWSHK-UHFFFAOYSA-N,16258.0,This molecule is a benzoxazine.,CHEMBL1720051,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VBISQLWPGDULSX-UHFFFAOYSA-N,,,CHEMBL1996738,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][Branch1][C][C][=O],C=CC(C)(CCC=C(C)C)OC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UWKAYLJWKGQEPM-UHFFFAOYSA-N,8294.0,This molecule is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It is functionally related to a linalool.,CHEMBL502773,,
+[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],OCC(CO)(CO)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WXZMFSXDPGVJKK-UHFFFAOYSA-N,8285.0,"This molecule is an odorless white solid. Sinks and mixes slowly with water. (USCG, 1999), These molecules is a tetrol that is neopentane in which one of the methyl hydrogens of all four methyl groups are replaced by hydroxy groups. It is a chemical intermediate used in the production of explosives, plastics, paints, appliances, and cosmetics. It has a role as a flame retardant and a laxative. It is a primary alcohol and a tetrol. It derives from a hydride of a neopentane.",CHEMBL3186112,,
+[O][=C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O],O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VWQZJJZGISNFOE-UHFFFAOYSA-N,2006.0,This molecule is a member of tetrazoles.,CHEMBL2104654,,
+[C][C][C][C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,0.0,,,,,,,,,,1.0,,CYXKNKQEMFBLER-UHFFFAOYSA-N,4746.0,This molecule is a member of piperidines. It has a role as a cardiovascular drug.,CHEMBL75880,,
+[C][C][C][C][C][=Branch1][C][=O][Cl],CCCCC(=O)Cl,,,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,XGISHOFUAFNYQF-UHFFFAOYSA-N,61186.0,This molecule appears as a colorless fuming liquid with a pungent odor. Fumes irritate the eyes and mucous membranes. Corrosive.,CHEMBL1607711,,
+[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O],Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,0.0,0.0,,,,0.0,,,,0.0,,1.0,CUIHSIWYWATEQL-UHFFFAOYSA-N,10113978.0,"This molecule is a multi-kinase inhibitor active against vascular endothelial growth factor receptors-1, -2 and -3 that is used in the therapy of advanced renal cell carcinoma and soft tissue sarcomas. This molecule therapy is commonly associated with transient elevations in serum aminotransferase during therapy and has been linked to rare, but occasionally severe and even fatal cases of clinically apparent acute liver injury.",CHEMBL477772,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][O][P][=Branch1][C][=O][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JFVZFKDSXNQEJW-CQSZACIVSA-N,5481350.0,"This molecule is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is functionally related to a tenofovir (anhydrous).",CHEMBL1538,,
+[C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KBGAYAKRZNYFFG-BOHATCBPSA-N,14017587.0,"This molecule has been used in trials studying the treatment of Distal Myopathy, Nonaka Type, Hereditary Inclusion Body Myopathy, and Distal Myopathy With Rimmed Vacuoles.",CHEMBL2105945,,
+[O][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O],O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,YDDUMTOHNYZQPO-GCBRTHAASA-N,,,CHEMBL2356300,,
+[C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][C][C][=C][C][=C][C][Branch2][Ring2][N][O][C@H1][C][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][#Branch1][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][C@H1][Ring2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring2][=C][O][C@H1][C][C@@H1][Branch2][Ring1][O][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][#C],CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,0.0,,,1.0,,,,,0.0,,1.0,1.0,VWUDFIOZFAFOMW-QUOOOCNJSA-N,20054868.0,"cid is 20054868,compound_name is Dtxcid2026363,cid_paras is 20054868,Molecular_Weight is 1185.2,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 9,Hydrogen_Bond_Acceptor_Count is 27,Rotatable_Bond_Count is 20,Exact_Mass is 1184.48869727,Monoisotopic_Mass is 1184.48869727,Topological_Polar_Surface_Area is 380,""Unit"":""Ų"",Heavy_Atom_Count is 83,Formal_Charge is 0,Complexity is 2190,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 25,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2359512,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][/C][=C][/C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][O],CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZZIKIHCNFWXKDY-GNTQXERDSA-N,6438394.0,"This molecule is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. This molecule also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid, a non-proteinogenic alpha-amino acid and a hydroxy monocarboxylic acid.",CHEMBL55076,,27637.0
+[C][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][C][O][C][Ring1][Ring2][C][Ring2][Ring2][=Branch1][C],CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,1.0,IUPCWCLVECYZRV-DWPVYZNNSA-N,,,,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,
+[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MLLAPOCBLWUFAP-UHFFFAOYSA-N,7193.0,This molecule is a benzoate ester.,CHEMBL2260711,,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2],Cc1cc(C)c(C)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OGRAOKJKVGDSFR-UHFFFAOYSA-N,12769.0,"This molecule is a member of phenols. It derives from a hydride of a 1,2,4-trimethylbenzene.",CHEMBL3182604,,
+[C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],CCC(=O)OCCC(C)CCC=C(C)C,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,POPNTVRHTZDEBW-UHFFFAOYSA-N,8834.0,This molecule is a carboxylic ester.,CHEMBL3185956,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(C)COC(=O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PTXDBYSCVQQBNF-UHFFFAOYSA-N,6873.0,This molecule is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.,CHEMBL2260712,,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][S],CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,FJFYFBRNDHRTHL-UHFFFAOYSA-N,,,CHEMBL3182138,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO,0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,WLMZUANPXHJWCH-UHFFFAOYSA-N,,,CHEMBL3184549,,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C],CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SGRCVQDBWHCTIS-UHFFFAOYSA-N,,,CHEMBL3186089,,
+[C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NUPSHWCALHZGOV-UHFFFAOYSA-N,8167.0,This molecule is a carboxylic ester.,CHEMBL2228458,,
+[C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Ring1][=Branch1],CC(=O)OCCC1CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOTFZGFABLVTIG-UHFFFAOYSA-N,30771.0,This molecule is a carboxylic ester.,CHEMBL3560993,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=Branch1][Ring1][=C][Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,1.0,,,,1.0,,0.0,,,UBCKGWBNUIFUST-UHFFFAOYSA-N,13745.0,"This molecule appears as colorless crystals or white powder. Somewhat corrosive. (NTP, 1992)",CHEMBL3185247,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],CCN(CC)C(=S)SSC(=S)N(CC)CC,0.0,1.0,1.0,,,0.0,1.0,,1.0,1.0,1.0,0.0,AUZONCFQVSMFAP-UHFFFAOYSA-N,3117.0,"This molecule appears as odorless or almost odorless white or almost white to tan powder. Unpleasant taste with metallic or garlic aftertaste. pH of a solution obtained by shaking 1 g with 30 mL of water is 6 to 8. (NTP, 1992)",CHEMBL964,,
+[C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,,,,,,,,0.0,,1.0,,,IEKOTSCYBBDIJC-UHFFFAOYSA-M,92136115.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of (S)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-lorglumide. It is an enantiomer of a (R)-lorglumide(1-).",,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,
+[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][=C][Ring1][#Branch1],CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,0.0,0.0,1.0,1.0,,0.0,0.0,,0.0,,1.0,,CYQFCXCEBYINGO-IAGOWNOFSA-N,16078.0,"This molecule appears as brown amorphous semi-solid, viscous oil or chunky golden yellow solid. (NTP, 1992)",CHEMBL465,,
+[C][C][C][O][C][Ring1][Branch1],C1CCOC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WYURNTSHIVDZCO-UHFFFAOYSA-N,8028.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Less dense than water. Flash point 6 °F. Vapors are heavier than air., This molecule is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound., This molecule is a natural product found in Castanopsis cuspidata and Coffea arabica with data available.",CHEMBL276521,,
+[C][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C],CN1C(C)(C)CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XULIXFLCVXWHRF-UHFFFAOYSA-N,6603.0,This molecule is a member of piperidines.,CHEMBL1617409,,
+[C][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2],CC1=CCC(C(C)(C)O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WUOACPNHFRMFPN-UHFFFAOYSA-N,17100.0,This molecule is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a plant metabolite.,CHEMBL449810,,
+[C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BQGRVFPPZJPWPB-UHFFFAOYSA-N,,,CHEMBL3186007,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TXFPEBPIARQUIG-UHFFFAOYSA-N,7469.0,"This molecule is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite.",CHEMBL201083,,
+[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][O][C][C][=N][C][C][N][Ring1][Branch1],Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HUCJFAOMUPXHDK-UHFFFAOYSA-N,5709.0,This molecule is an alkylbenzene.,CHEMBL312448,,
+[F][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,0.0,,,,,1.0,1.0,1.0,,1.0,1.0,,JBYRKMGOSFMHRL-UHFFFAOYSA-M,,,,F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,
+[C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCOc1ccc(O)cc1,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,LKVFCSWBKOVHAH-UHFFFAOYSA-N,12150.0,This molecule is a member of phenols and an aromatic ether.,CHEMBL225153,,
+[O][=S][=Branch1][C][=O][O][C][C][C][Branch1][Branch1][C][O][Ring1][Branch2][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,,0.0,AAPVQEMYVNZIOO-UHFFFAOYSA-N,13940.0,This molecule is a water solubility - <1 mg/L at 72 °F.,CHEMBL2272380,,
+[C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C],CCSCc1ccccc1OC(=O)NC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HEZNVIYQEUHLNI-UHFFFAOYSA-N,34766.0,"This molecule is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is functionally related to a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol.",CHEMBL493480,,175631.0
+[Br][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Brc1nc2ccccc2s1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DRLMMVPCYXFPEP-UHFFFAOYSA-N,,,CHEMBL3181987,,
+[C][C][C][Branch1][C][C][Br],CCC(C)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UPSXAPQYNGXVBF-UHFFFAOYSA-N,6554.0,This molecule appears as a colorless to pale-yellow colored liquid with a pleasant odor. Flash point 65 °F. Insoluble in water and denser than water. Vapors are heavier than air and may be narcotic in high concentrations. Used to make other chemicals.,CHEMBL156276,,
+[N][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SUSQOBVLVYHIEX-UHFFFAOYSA-N,8794.0,"This molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It is functionally related to an acetonitrile., This molecule is a natural product found in Alyssum turkestanicum, Nicotiana bonariensis, and other organisms with data available., This molecule is found in garden cress. This molecule is isolated from oil of garden cress (Lepidium sativum) and other plant oils.",CHEMBL3560735,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1],O=C(O)c1ccc(CO)o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PCSKKIUURRTAEM-UHFFFAOYSA-N,80642.0,"This molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol.",CHEMBL468037,,174057.0
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],N#Cc1ccccc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JFDZBHWFFUWGJE-UHFFFAOYSA-N,7505.0,"This molecule appears as a clear colorless liquid with an almond-like odor. Flash point 161 °F. Denser (at 8.4 lb / gal) than water and slightly soluble in water. Used as a specialty solvent and to make other chemicals., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile., This molecule is a natural product found in Arctostaphylos uva-ursi with data available., This molecule is a chemical compound of cyanide. It is a useful solvent and a versatile precursor to many derivatives, thus it is often used in organic chemistry. (L588)",CHEMBL15819,,
+[N][#C][C][Br],N#CCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REXUYBKPWIPONM-UHFFFAOYSA-N,11534.0,"This molecule is a pale yellow to light amber liquid. (NTP, 1992)",CHEMBL2139477,,
+[O][=C][Branch1][C][O][C][Br],O=C(O)CBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,KDPAWGWELVVRCH-UHFFFAOYSA-N,6227.0,This molecule appears as colorless crystals. Melting point 51 °C. Density 1.93 g / cm3. Corrosive to metals and tissue. Poisonous by ingestion. Used to cause drop of citrus fruit in harvesting.,CHEMBL60851,,
+[C][N][C][C][Branch1][C][O][C][=C][/C][=Branch1][Branch2][=N][/N][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][Ring1][N][Ring1][S],CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XSXCZNVKFKNLPR-SDQBBNPISA-N,,,CHEMBL2051960,,
+[C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,AGAHNABIDCTLHW-UHFFFAOYSA-N,4249.0,This molecule is an aromatic ketone.,CHEMBL2104700,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][F],O=S(=O)(O)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UQSQSQZYBQSBJZ-UHFFFAOYSA-N,24603.0,"This molecule appears as a fuming liquid. Boiling point 163 °C. Density 1.73 g / cm3. Corrosive to metals and to tissue. Both very short contact and the fumes can cause severe painful burns. Used as a catalyst in organic synthesis, in electroplating and as a fluorinating agent.",CHEMBL1207889,,225994.0
+[C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,1.0,,0.0,,0.0,0.0,0.0,0.0,YLRFCQOZQXIBAB-RBZZARIASA-N,6446.0,"This molecule is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.",CHEMBL1445,,
+[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][Br][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1],N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1,0.0,,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,GMJFVGRUYJHMCO-UHFFFAOYSA-N,11974.0,This molecule is an aromatic ether.,CHEMBL30044,,
+[C][N][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1],CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,MFWNKCLOYSRHCJ-BTTYYORXSA-N,,,CHEMBL1290003,,
+[O][=C][Branch1][C][Cl][/C][=C][/C][=Branch1][C][=O][Cl],O=C(Cl)/C=C/C(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZLYYJUJDFKGVKB-OWOJBTEDSA-N,5325504.0,This molecule appears as a straw colored fuming liquid with a pungent odor. Vapors irritate the eyes and mucous membranes. Corrosive to metals and tissue.,CHEMBL2143883,,
+[C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C@H1][Ring2][Ring1][O][O],Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PMXMIIMHBWHSKN-LJQANCHMSA-N,9802545.0,"This molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one that is the (R)-enantiomer of paliperidone. It is an enantiomer of a (S)-paliperidone.",CHEMBL1621,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,
+[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S],COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,XMXHEBAFVSFQEX-UHFFFAOYSA-N,71360.0,This molecule is a second generation (atypical) antipsychotic agent that is used for treatment of schizophrenia. This molecule is associated with a low rate of serum aminotransferase elevations during therapy and has not been linked to instances of clinically apparent acute liver injury.,CHEMBL14376,,
+[C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I],CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NJKDOADNQSYQEV-UHFFFAOYSA-N,3731.0,"This molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.",CHEMBL2107214,,
+[O][=C][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Ring1][Branch2][I],O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,OALHHIHQOFIMEF-UHFFFAOYSA-N,3259.0,This molecule is a natural product found in Dianthus superbus with data available.,CHEMBL1332616,,243667.0
+[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1].[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,OOOSCOHTSBBOEQ-UHFFFAOYSA-L,,,,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,
+[C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][Ring1][=Branch2][=C][Ring2][Ring1][C][C],COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,1.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,KNWNQAWYVGYXNR-UHFFFAOYSA-N,4659392.0,This molecule is an organic nitrogen anion. It is a conjugate base of a rabeprazole.,,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,
+[C][O][C][C][=Branch1][C][=O][O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][Branch1][C][C][C],COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,0.0,,,,,,,,,0.0,,,HBNPJJILLOYFJU-VMPREFPWSA-N,60663.0,This molecule is a member of tetralins. It has a role as a T-type calcium channel blocker.,CHEMBL45816,,
+[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1],CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,0.0,0.0,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,1.0,0.0,HYAFETHFCAUJAY-UHFFFAOYSA-N,4829.0,This molecule is an insulin sensitizing agent and thiazolidinedione that is indicated for the treatment of type 2 diabetes. This molecule has been linked to rare instances of acute liver injury.,CHEMBL595,,
+[C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLYBTZIQSIBWLI-UHFFFAOYSA-N,8164.0,This molecule is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It is functionally related to an octan-1-ol.,CHEMBL2228456,,
+[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1].[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.0,0.0,0.0,0.0,1.0,0.0,,,0.0,0.0,,0.0,SKQMMYRRRQVSEQ-UHFFFAOYSA-N,,,,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,
+[O][=C][Branch1][C][O][C][C][S][C][C][C][=Branch1][C][=O][O],O=C(O)CCSCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODJQKYXPKWQWNK-UHFFFAOYSA-N,8096.0,This molecule is a dicarboxylic acid.,CHEMBL1569439,,304320.0
+[C][C][N][=C][NH1][C][=Ring1][Branch1][C][N][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O],Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JSWZEAMFRNKZNL-UHFFFAOYSA-N,2099.0,"This molecule is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.",CHEMBL1110,,
+[O][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@H1][Ring1][=Branch2][Ring1][=Branch1],O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,171548.0,"This molecule is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a cofactor and a fundamental metabolite. It is a member of biotins and a vitamin B7. It is a conjugate acid of a biotinate.",CHEMBL857,,
+[C][C@][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,LKJPYSCBVHEWIU-KRWDZBQOSA-N,56069.0,This molecule is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide.,CHEMBL63560,,
+[C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][N][=O],CC(C[N+](C)(C)C)OC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NZUPCNDJBJXXRF-UHFFFAOYSA-O,2370.0,"This molecule is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.",CHEMBL1482,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N],CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWIUTZDMDHAVTP-UHFFFAOYSA-N,2369.0,This molecule is a cardioselective beta-blocker used in the treatment of hypertension. This molecule has not been linked to instances of clinically apparent drug induced liver injury.,CHEMBL423,,
+[C][C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,,0.0,,,0.0,0.0,1.0,0.0,SNHRLVCMMWUAJD-SUYDQAKGSA-N,16533.0,"This molecule is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It is functionally related to a betamethasone.",CHEMBL1497,,
+[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=C][C],CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,0.0,,,0.0,,1.0,0.0,VXOWJCTXWVWLLC-REGDIAEZSA-N,71470.0,This molecule is a corticosteroid hormone.,CHEMBL1697785,,
+[O][=C][Branch1][Ring1][C][Br][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CBr)OCc1ccccc1,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,JHVLLYQQQYIWKX-UHFFFAOYSA-N,,,CHEMBL3184596,,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCCc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GPRIKJSAAYMDPC-UHFFFAOYSA-N,,,CHEMBL3560634,,
+[O][=P][Branch1][C][O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=P(O)(Oc1ccccc1)Oc1ccccc1,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ASMQGLCHMVWBQR-UHFFFAOYSA-N,13282.0,This molecule is an aryl phosphate.,CHEMBL3186576,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],COC(=O)c1ccccc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVWZECQNFWFVFW-UHFFFAOYSA-N,,,CHEMBL3184142,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)C(=O)c1ccccc1,0.0,0.0,,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,OECPUBRNDKXFDX-UHFFFAOYSA-N,,,CHEMBL479495,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Oc1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FCJSHPDYVMKCHI-UHFFFAOYSA-N,7169.0,This molecule is a benzoate ester obtained by the formal condensation of phenol with benzoic acid.,CHEMBL1885870,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NWPWRAWAUYIELB-UHFFFAOYSA-N,,,CHEMBL3186464,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Ring1][Branch2],Cc1cc(C)cc(N)c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,MKARNSWMMBGSHX-UHFFFAOYSA-N,7949.0,"This molecule is a dark brown liquid. (NTP, 1992)",CHEMBL1603782,,
+[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O],CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,0.0,0.0,,1.0,0.0,0.0,,,0.0,0.0,,0.0,XUKUURHRXDUEBC-KAYWLYCHSA-N,60823.0,"This molecule is a commonly used cholesterol lowering agent (statin) that is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy and rarely with clinically apparent acute liver injury.",CHEMBL1487,,
+[C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][S][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][Branch1][C][C][C][=C][Ring2][Ring1][O][O],Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,MGUKYHHAGPFJMC-UHFFFAOYSA-N,,,CHEMBL1613534,,315402.0
+[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C],Cc1ccc(S(=O)(=O)[O-])cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WYCOJIVDCGJKDB-UHFFFAOYSA-M,3623887.0,"cid is 3623887,compound_name is 3,4-Dimethylbenzenesulfonate,cid_paras is 3623887,Molecular_Weight is 185.22,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 185.02724032,Monoisotopic_Mass is 185.02724032,Topological_Polar_Surface_Area is 65.6,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 226,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(S(=O)(=O)[O-])cc1C,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N],Cc1cccc(C)c1N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UFFBMTHBGFGIHF-UHFFFAOYSA-N,6896.0,"This molecule appears as a liquid. Toxic by ingestion, inhalation and skin absorption. Slightly soluble in water. Used in pharmaceuticals, as dye intermediates and organic syntheses., These molecules is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline., This molecule is a metabolite of lidocaine. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery.",CHEMBL1340793,,
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2],Cc1ccc(C)c(N)c1,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,VOWZNBNDMFLQGM-UHFFFAOYSA-N,7259.0,"This molecule is a dark brown liquid. (NTP, 1992), These molecules is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine.",CHEMBL249120,,
+[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C],Cc1cccc(N)c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VVAKEQGKZNKUSU-UHFFFAOYSA-N,6893.0,"This molecule is a dark brown liquid. (NTP, 1992)",CHEMBL1578983,,
+[C][C][=N][C][=C][Branch2][Ring1][Branch1][C][S][S][C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][O][C][Branch1][Ring1][C][O][=C][Ring2][Ring1][=Branch1][O],Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,,,,,,,,0.0,,0.0,,,SIXLXDIJGIWWFU-UHFFFAOYSA-N,14190.0,This molecule is a member of methylpyridines.,CHEMBL488093,,
+[C][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CC=Cc1ccc(O)c(OC)c1,0.0,0.0,,,,,0.0,,0.0,0.0,,0.0,BJIOGJUNALELMI-UHFFFAOYSA-N,7338.0,"This molecule is a natural product found in Chaerophyllum macrospermum, Hedychium spicatum, and other organisms with data available.",CHEMBL2135887,,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br],FC(F)(F)C(Cl)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BCQZXOMGPXTTIC-UHFFFAOYSA-N,3562.0,This molecule is a clear colorless highly volatile liquid with a sweet chloroform-like odor. Density 1.875 g / cm3. Boiling point 122.4 °F (50.2 °C). Noncombustible.,CHEMBL931,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][Cl][Cl][C][=C][Ring1][N],O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,XPDVQPODLRGWPL-UHFFFAOYSA-N,3552.0,"This molecule is a fine white powder with an odor of chlorine. (NTP, 1992)",CHEMBL1368146,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCCCOC(=O)c1ccc(N)cc1,0.0,0.0,1.0,0.0,1.0,0.0,,0.0,1.0,0.0,0.0,0.0,IUWVALYLNVXWKX-UHFFFAOYSA-N,2482.0,"This molecule is a yellow powder. Insoluble in water. (NTP, 1992)",CHEMBL127516,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccc2c(C)cccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,CBMXCNPQDUJNHT-UHFFFAOYSA-N,11328.0,"This molecule is a clear pale yellow liquid. (NTP, 1992)",CHEMBL363803,,
+[C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O],CCC(C)C(C)(COC(N)=O)COC(N)=O,,,,,,,,0.0,,0.0,,,LEROTMJVBFSIMP-UHFFFAOYSA-N,6151.0,This molecule is an organic molecular entity.,CHEMBL1200922,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P],CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,VAYOSLLFUXYJDT-RDTXWAMCSA-N,5761.0,Prismatic crystals (from benzene). Tasteless and odorless. A hallucinogen.,CHEMBL263881,,
+[O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FBPFZTCFMRRESA-KVTDHHQDSA-N,6251.0,"This molecule appears as odorless white crystalline powder or free-flowing granules. Sweet taste. (NTP, 1992)",CHEMBL689,,
+[C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N],CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VZYCZNZBPPHOFY-UHFFFAOYSA-N,9429.0,"This molecule is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.",CHEMBL609109,,
+[C][C][N][C][C].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],CCNCC.O=S(=O)(O)c1cc(O)ccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HBGOLJKPSFNJSD-UHFFFAOYSA-N,17506.0,This molecule is a sulfonic acid derivative and an organosulfur compound.,CHEMBL1514715,,
+[C][C][=N][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][N][Cl][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][Branch1][C][F][F],Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OORLZFUTLGXMEF-UHFFFAOYSA-N,86369.0,"This molecule is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.",CHEMBL1884669,,336771.0
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,0.0,0.0,0.0,1.0,1.0,1.0,,1.0,0.0,0.0,1.0,0.0,NHOWDZOIZKMVAI-UHFFFAOYSA-N,43226.0,Pure white crystalline solid. Used as a fungicide. Irritates skin and mucous membranes.,CHEMBL28971,,13526.0
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][P],CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PQKBPHSEKWERTG-UHFFFAOYSA-N,47938.0,Coarse light beige to brown powder. Selective herbicide.,CHEMBL37932,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,0.0,0.0,0.0,,,,0.0,1.0,0.0,0.0,,0.0,HJUFTIJOISQSKQ-UHFFFAOYSA-N,51605.0,This molecule is a white crystalline solid. Selective insecticide.,CHEMBL15780,,
+[C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=O],COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YWJXCIXBAKGUKZ-HJJNZUOJSA-N,66065.0,This molecule is a trihydroxybenzoic acid. It has a role as a metabolite.,CHEMBL273019,,166464.0
+[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][C@H1][Ring1][=N][Ring1][#Branch2],Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LQOLIRLGBULYKD-JKIFEVAISA-M,6426741.0,This molecule is a penicillinate anion. It is a conjugate base of a cloxacillin.,,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],
+[C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][C@@H1][Branch1][C][O][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Ring2][Ring1][Ring1][C][/C][Ring2][Ring1][#Branch1][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,IECPWNUMDGFDKC-MZJAQBGESA-M,44123551.0,"This molecule is a steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a fusidic acid.",,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)[O-],
+[N][#C][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch1],N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,0.0,0.0,1.0,1.0,0.0,1.0,0.0,,0.0,0.0,,1.0,MUJOIMFVNIBMKC-UHFFFAOYSA-N,86398.0,"This molecule is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor agonist and an antifungal agrochemical. It is a member of benzodioxoles, a member of pyrroles, a nitrile and an organofluorine compound.",CHEMBL485833,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PGNKBEARDDELNB-UHFFFAOYSA-N,15432.0,"This molecule is a crystalline solid, scored white tablets. Used against filariasis in man and animals. (EPA, 1998)",CHEMBL937,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,RBZIGQJSMCOHSS-UHFFFAOYSA-N,,,CHEMBL1448044,,
+[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN1[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,CHQGYMXXKZPWOI-BWSPSPBFSA-N,6604492.0,"This molecule is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.",CHEMBL2107603,,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],COc1ccc(C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZRSNZINYAWTAHE-UHFFFAOYSA-N,31244.0,"This molecule is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite.",CHEMBL161598,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl],COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,0.0,0.0,1.0,0.0,1.0,0.0,,0.0,0.0,0.0,1.0,0.0,OBZIQQJJIKNWNO-UHFFFAOYSA-N,91664.0,"This molecule is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. This molecule is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is an organic thiophosphate and a dichlorobenzene.",CHEMBL2141416,,
+[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring2][Ring1][C],O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,0.0,,0.0,,0.0,,0.0,,0.0,,0.0,,NJPPVKZQTLUDBO-UHFFFAOYSA-N,93541.0,"This molecule is a benzoylurea insecticide, a member of monochlorobenzenes, an aromatic ether and an organofluorine compound.",CHEMBL1869031,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][C][N][=C][Ring1][N],CCCOC(=O)c1ccc(C(=O)OCCC)nc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IITCWRFYJWUUPC-UHFFFAOYSA-N,8693.0,This molecule appears as a solid.,CHEMBL1899338,,
+[C][C][Branch1][C][O][C][C][O],CC(O)CCO,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,PUPZLCDOIYMWBV-UHFFFAOYSA-N,7896.0,"This molecule is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a butanediol and a glycol., This molecule is found in pepper (c. annuum). This molecule is a solvent for flavouring agents This molecule is an organic chemical, an alcohol. It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is one of four stable isomers of butanediol. In biology, 1,3-butanediol is used as a hypoglycaemic agent. This molecule belongs to the family of Secondary Alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).",CHEMBL3186475,,
+[O][=C][Branch1][C][O][C][C][S],O=C(O)CCS,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DKIDEFUBRARXTE-UHFFFAOYSA-N,6514.0,This molecule is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.,CHEMBL358697,,
+[C][C][C][C][N+1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UTVYJPCPEBAGFO-UHFFFAOYSA-M,,,CHEMBL3183949,,
+[C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCC[N+]1(C)CCCCC1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,ZJWDBZZWOVHWQY-UHFFFAOYSA-N,,,CHEMBL3184497,,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=O],CC(=O)C1CCCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OEKATORRSPXJHE-UHFFFAOYSA-N,,,CHEMBL3187909,,
+[C][C][C][C][N+1][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SZBRISJDXSIRRE-UHFFFAOYSA-M,,,CHEMBL3188628,,
+[C][C][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1],CCCCN1C=CN(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KAIPKTYOBMEXRR-UHFFFAOYSA-N,,,CHEMBL3302056,,
+[C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][C][C][C][C][Ring2][Ring1][C],CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,VDLGAVXLJYLFDH-UHFFFAOYSA-N,213031.0,"This molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.",CHEMBL1688541,,
+[C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1],CCC[N+]1(C)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OGLIVJFAKNJZRE-UHFFFAOYSA-N,,,CHEMBL3305969,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCC[N+]1(C)CCCCC1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CGQPPCWBIGFWDL-UHFFFAOYSA-N,,,CHEMBL3185764,,
+[N][=C][Branch1][C][N][N][N+1][=Branch1][C][=O][O-1],N=C(N)N[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IDCPFAYURAQKDZ-UHFFFAOYSA-N,86287517.0,"This molecule is shipped as a slurry or wet mass of pale yellow crystals. If it should dry out it can explode due to shock, heat, flame, or friction. The primary hazard is blast where the entire load can explode instantaneously and not from flying projectiles and fragments. Under prolonged exposure to fire or heat they can explode.",CHEMBL3187135,,
+[C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)OOC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LSXWFXONGKSEMY-UHFFFAOYSA-N,8033.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1558599,,301441.0
+[C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch2][N][C][Branch1][C][C][C][C][C][=C][Ring1][O],CCC(C)Nc1ccc(NC(C)CC)cc1,0.0,,,,,,,,,1.0,1.0,,FSWDLYNGJBGFJH-UHFFFAOYSA-N,7589.0,"This molecule appears as amber to red or dark reddish black liquid. (NTP, 1992)",CHEMBL1409985,,263630.0
+[C][C][C][C][N][C][C][C][C],CCCCNCCCC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,JQVDAXLFBXTEQA-UHFFFAOYSA-N,8148.0,"This molecule appears as a yellow-colored liquid with a amine-like odor. Denser than water. Very corrosive, may burn skin, eyes, and mucous membranes. Flash point 125 °F. Combustible. Produce toxic oxides of nitrogen when burned. Used to make other chemicals.",CHEMBL3184528,,
+[C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][C],CCCCN(CCO)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IWSZDQRGNFLMJS-UHFFFAOYSA-N,7621.0,This molecule is a colorless liquid with a mild fishlike odor. Flash point 200 °F. Toxic by ingestion and skin absorption. Used to make other chemicals.,CHEMBL1447214,,
+[O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AFSOIHMEOKEZJF-UHFFFAOYSA-N,57364.0,"This molecule is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is an indolecarboxylic acid, a tetrahydropyridine and a tertiary amino compound. It is a conjugate base of a carmoxirole(1+).",CHEMBL70159,,
+[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1],CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,0.0,0.0,,,,0.0,,,,,,1.0,OCAXFDULERPAJM-UHFFFAOYSA-N,1687.0,This molecule is a diarylmethane.,CHEMBL310310,,39982.0
+[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2],Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,TVURRHSHRRELCG-UHFFFAOYSA-N,3341.0,"This molecule is a benzazepine. It has a role as a dopaminergic antagonist, a vasodilator agent, an alpha-adrenergic agonist, a dopamine agonist and an antihypertensive agent.",CHEMBL588,,
+[O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,0.0,,,0.0,0.0,0.0,0.0,,,,,0.0,HGEYJZMMUGWEOT-UHFFFAOYSA-N,219050.0,This molecule is a member of indoles. It has a role as an alpha-adrenergic antagonist and a serotonergic drug.,CHEMBL431367,,38420.0
+[C][C@@H1][Branch2][Ring2][Branch2][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][/C][=Branch1][P][=C][/C][=C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][O],C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,1.0,0.0,BPKAHTKRCLCHEA-UBFJEZKGSA-N,5281104.0,This molecule is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It is functionally related to a vitamin D2.,CHEMBL1200622,,
+[C][C][O][C][=Branch1][C][=O][N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCOC(=O)NNc1nncc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WGZDBVOTUVNQFP-UHFFFAOYSA-N,5501.0,This molecule is a member of phthalazines.,CHEMBL1079787,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)NCCNC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,KGHYGBGIWLNFAV-UHFFFAOYSA-N,,,CHEMBL3183882,,
+[C][C][C][C][C][Branch1][C][F][Branch1][C][F][C@@][Branch1][C][O][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][Ring2][Ring1][Ring2],CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,0.0,0.0,0.0,,0.0,,0.0,,0.0,,,0.0,WGFOBBZOWHGYQH-MXHNKVEKSA-N,157920.0,This molecule is an activator of chloride channels (ClC-2) in the intestine and is used for treatment of chronic constipation and irritable bowel syndrome. This molecule has not been linked to serum enzyme elevations during treatment or to episodes of clinically apparent liver injury.,CHEMBL1201134,,
+[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZPACYDRSPFRDHO-ROBAGEODSA-N,5282182.0,This molecule is an organic molecular entity.,CHEMBL2105085,,
+[C][C][N][Branch1][Ring1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WZGBZLHGOVJDET-UHFFFAOYSA-N,4514.0,This molecule is a member of benzophenones.,CHEMBL2106822,,
+[O][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N],OC1CCCCCCCCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,SFVWPXMPRCIVOK-UHFFFAOYSA-N,,,CHEMBL1872732,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,,0.0,0.0,,0.0,,0.0,,0.0,,,0.0,TZIZWYVVGLXXFV-FLRHRWPCSA-N,21826.0,This molecule is a corticosteroid hormone.,CHEMBL1200878,,
+[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O],CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,COKMIXFXJJXBQG-NRFANRHFSA-N,60947.0,"This molecule is a member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has a role as a fibrin modulating drug, a platelet glycoprotein-IIb/IIIa receptor antagonist and an anticoagulant. It is a member of piperidines, a sulfonamide and a L-tyrosine derivative.",CHEMBL916,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],COC(=O)c1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REIDAMBAPLIATC-UHFFFAOYSA-N,,,CHEMBL3560150,,
+[C][N][Branch1][C][C][C][C][O][C][C][O],CN(C)CCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSAANLSYLSUVHB-UHFFFAOYSA-N,,,CHEMBL3188351,,
+[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VOPWPUXOWBDNBN-UHFFFAOYSA-N,6540814.0,"cid is 6540814,compound_name is [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethyl-propan-2-ylazanium,cid_paras is 6540814,Molecular_Weight is 288.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 288.196354072,Monoisotopic_Mass is 288.196354072,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 1,Complexity is 316,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1710851,,
+[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XILWEASNBDKGSA-AWEZNQCLSA-N,,,CHEMBL2105565,,
+[N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P],Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZHKXBELKPQXYEH-UHFFFAOYSA-N,66909.0,"CID is 66909,compound_name is 4-amino-N-benzylbenzenesulfonamide,cid_paras is 66909,Molecular_Weight is 262.33,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 262.07759887,Monoisotopic_Mass is 262.07759887,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 337.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1797554,,
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CC=CC=NNC(=O)c1ccncc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,YLWYNCPRXFCNLQ-UHFFFAOYSA-N,6998831.0,"cid is 6998831,compound_name is N-[[(E)-but-2-enylidene]amino]pyridine-4-carboxamide,cid_paras is 6998831,Molecular_Weight is 189.21,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 189.090211983,Monoisotopic_Mass is 189.090211983,Topological_Polar_Surface_Area is 54.4,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 230,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2358105,,
+[O][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C],O=C1C(=O)c2ncccc2-c2cccnc21,0.0,0.0,1.0,1.0,,0.0,,,0.0,,,1.0,VLPADTBFADIFKG-UHFFFAOYSA-N,6764.0,"This molecule is an orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline. It derives from a hydride of a 4,7-phenanthroline.",CHEMBL531048,,
+[C][C][C][C][C][Branch2][Ring1][=Branch1][C][N+1][Branch1][C][C][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][Ring1][S][Branch1][C][C][C].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZOSQTCOGKFRDET-UHFFFAOYSA-L,,,CHEMBL2107688,,
+[N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S],Nc1ccc(C(=O)Nc2ccccc2N)cc1,1.0,,1.0,,1.0,0.0,1.0,,1.0,0.0,1.0,1.0,QGMGHALXLXKCBD-UHFFFAOYSA-N,42725.0,This molecule is under investigation in clinical trial NCT00005624 (CI-994 in Treating Patients With Advanced Myeloma).,CHEMBL1351761,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IHRPDXFOMLCPIK-UHFFFAOYSA-N,,,CHEMBL1702420,,
+[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ALXRUJOUFGNSHT-UHFFFAOYSA-N,,,,O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][C][I],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CXHFIVFPHDGZIS-UHFFFAOYSA-N,,,CHEMBL3184514,,
+[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C],CC/C=C\CCOC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGTLDEUQCOJGFP-WAYWQWQTSA-N,5365049.0,This molecule is a carboxylic ester.,CHEMBL3188009,,
+[C][O][PH1][=Branch1][C][=O][O][C],CO[PH](=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HZCDANOFLILNSA-UHFFFAOYSA-N,,,CHEMBL3183964,,
+[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C],C=CC(C)(CCC=C(C)C)OC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WAQIIHCCEMGYKP-UHFFFAOYSA-N,61098.0,This molecule is a monoterpenoid.,CHEMBL3186660,,
+[C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1C(=O)CC[C@H]1c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UIKROCXWUNQSPJ-VIFPVBQESA-N,854019.0,"This molecule is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones.",CHEMBL578211,,205279.0
+[C][C@H1][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],C[C@H]1C[C@@H](O)CC(C)(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BRRVXFOKWJKTGG-JGVFFNPUSA-N,8298.0,This molecule is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol.,CHEMBL3182764,,
+[Cl][P][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],ClP(Cl)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IMDXZWRLUZPMDH-UHFFFAOYSA-N,12573.0,"This molecule appears as a colorless, fuming liquid. Density 1.32 g / cm3. Flash point 102 °C. Corrosive to metals and tissue.",CHEMBL1899635,,
+[C][C][O][C][O][Ring1][Branch1],C1COCO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WNXJIVFYUVYPPR-UHFFFAOYSA-N,12586.0,"This molecule appears as a clear colorless liquid. Slightly denser than water. Vapors heavier than air., These molecules is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.",CHEMBL3187281,,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O],Cc1c(O)cccc1O,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZTMADXFOCUXMJE-UHFFFAOYSA-N,11843.0,This molecule is a natural product found in Nigrospora with data available.,CHEMBL2332773,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O-1][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC([O-])C(=O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KZPVFNMCGBWPKR-UHFFFAOYSA-N,,,,CCOC(=O)CC([O-])C(=O)OCC,
+[C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],c1ccc(CCc2ccccc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWUWMCYKGHVNAV-UHFFFAOYSA-N,7647.0,"This molecule is a diphenylethane that is the 1,2-dihydro derivative of stilbene.",CHEMBL440895,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QPJVMBTYPHYUOC-UHFFFAOYSA-N,7150.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",CHEMBL16435,,
+[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C],C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,0.0,1.0,0.0,,,1.0,1.0,,1.0,,,,LJRSZGKUUZPHEB-UHFFFAOYSA-N,,,CHEMBL2145379,,
+[C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],Cc1ccc(CO)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMTDMTZBNYGUNX-UHFFFAOYSA-N,11505.0,"This molecule appears as needles or off-white crystalline powder. (NTP, 1992), This molecule is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance., This molecule is a natural product found in Vitis vinifera with data available.",CHEMBL90100,,
+[C][/C][=C][Branch1][C][/C][C][#N],C/C=C(/C)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IHXNSHZBFXGOJM-HYXAFXHYSA-N,29935.0,"This molecule is a clear amber liquid. (NTP, 1992)",CHEMBL1884429,,
+[C][=C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C=CC(=O)OCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,AIUAMYPYEUQVEM-UHFFFAOYSA-N,,,CHEMBL3306057,,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C=Cc1ccccc1)OCc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,NGHOLYJTSCBCGC-UHFFFAOYSA-N,7652.0,"This molecule is a natural product found in Styrax benzoin, Cornus officinalis, and other organisms with data available.",CHEMBL2361576,,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],N#Cc1ccccc1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CHZCERSEMVWNHL-UHFFFAOYSA-N,11907.0,This molecule is a member of benzenes and a nitrile.,CHEMBL195342,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0.0,,0.0,,,0.0,,,,,1.0,,QDYLMAYUEZBUFO-UHFFFAOYSA-N,31203.0,This molecule is an aromatic amine.,CHEMBL1624075,,
+[C][C][Branch1][C][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],CC(N)C12CC3CC(CC(C3)C1)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,UBCHPRBFMUDMNC-UHFFFAOYSA-N,5071.0,This molecule is an antiviral agent used as therapy for influenza A. This molecule has not been associated with clinically apparent liver injury.,CHEMBL959,,
+[C][C][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)(N)Cc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZCKAMNXUHHNZLN-UHFFFAOYSA-N,10007.0,This molecule is a member of amphetamines.,CHEMBL1201269,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C],CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IDGRPSMONFWWEK-UHFFFAOYSA-N,,,CHEMBL3183385,,
+[C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,,,,,,,,1.0,,0.0,,,NOYPYLRCIDNJJB-UHFFFAOYSA-N,5583.0,"This molecule is a parenterally administered folate antagonist that is used as a second line therapy for severe Pneumocystis jirovecii (previously carinii) pneumonia. This molecule therapy has been associated with transient, mild serum enzyme elevations during therapy, but has not been convincingly linked to instances of acute, clinically apparent liver injury.",CHEMBL119,,
+[C][N][Branch1][C][C][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZDIGNSYAACHWNL-HNNXBMFYSA-N,16960.0,"This molecule is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent.",CHEMBL1201287,,
+[O][C@@H1][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1],O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,0.0,,,,1.0,,,,,0.0,,,XEEQGYMUWCZPDN-DOMZBBRYSA-N,40692.0,"This molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine.",CHEMBL172,,107615.0
+[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O].[C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],O=C(O)CCC(=O)O.c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,XFUIOIWYMHEPIE-UHFFFAOYSA-N,57952.0,This molecule is a diarylmethane.,CHEMBL3189111,,
+[C][C][N][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1NCCOC1c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OOBHFESNSZDWIU-UHFFFAOYSA-N,4762.0,This molecule is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It is functionally related to a morpholine.,CHEMBL1201208,,
+[C][C][C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Ring1][Branch2],CCCc1ncc(C(=O)O)s1,,,,,,,,0.0,,0.0,,,IOSZDNOGOPHEPH-UHFFFAOYSA-N,,,CHEMBL2106500,,
+[O][=C][Branch2][Ring2][#Branch2][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I],O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,,,,,,,,0.0,,0.0,,,WWVAPFRKZMUPHZ-UHFFFAOYSA-N,35740.0,This molecule is an organic molecular entity.,CHEMBL1615487,,
+[C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C],CCCCCC(CO)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLQLIQIAXYRMDL-UHFFFAOYSA-N,,,CHEMBL3186950,,
+[C][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1],Cc1cccc2[nH]nnc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMGDVUCDZOBDNL-UHFFFAOYSA-N,,,CHEMBL3184205,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][O][C][C@H1][Branch1][Branch1][O][C][C][O][C@H1][Ring1][=Branch2][O][C][C][O],CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,CRBBOOXGHMTWOC-NPDDRXJXSA-N,22833389.0,This molecule is a fatty acid ester.,CHEMBL3184465,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Branch1][C][O][C][Branch1][C][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O],CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YCPOZVAOBBQLRI-UHFFFAOYSA-N,9882105.0,"This molecule is an odorless white crystalline powder. (NTP, 1992)",CHEMBL2358556,,
+[C][=C][C][N][Branch1][Ring2][C][C][=C][C][C][=C],C=CCN(CC=C)CC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,VPYJNCGUESNPMV-UHFFFAOYSA-N,7617.0,This molecule appears as a colorless liquid with a fishlike odor. Density 0.800 g / cm3 and insoluble in water. Hence floats on water. Flash point 103 °F. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL3188834,,
+[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][Ring1][=C][=O],C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KOMNUTZXSVSERR-UHFFFAOYSA-N,13931.0,"This molecule is a white crystalline solid. (NTP, 1992)",CHEMBL1327450,,
+[O][=C][Branch1][Ring2][N][C][O][N][C][O],O=C(NCO)NCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QUBQYFYWUJJAAK-UHFFFAOYSA-N,8827.0,This molecule is a member of ureas.,CHEMBL3185052,,
+[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C],Cc1cccc(O)c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QWBBPBRQALCEIZ-UHFFFAOYSA-N,10687.0,"This molecule appears as colorless crystalline solid or brown chunky solid. Taste threshold concentration 0.03 mg/L. Odor threshold concentration 0.5 mg/L. (NTP, 1992)",CHEMBL1490403,,284103.0
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2],Cc1ccc(C)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NKTOLZVEWDHZMU-UHFFFAOYSA-N,7267.0,"This molecule is a colorless to off-white crystalline solid. Odor threshold concentration 0.4 mg/L. Taste threshold concentration 0.5 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 2 and 5. It has a role as a volatile oil component and an animal metabolite. It derives from a hydride of a p-xylene.",CHEMBL192591,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2],Cc1cc(C)cc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TUAMRELNJMMDMT-UHFFFAOYSA-N,7948.0,"This molecule is a colorless to off-white crystalline solid. Odor threshold 1 ppm. Taste threshold 0.001 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.",CHEMBL191740,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CN(C)c1ccc(N)cc1,,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,BZORFPDSXLZWJF-UHFFFAOYSA-N,7472.0,"This molecule is a colorless to reddish-violet solid. Used in the production of methylene blue and photographic developer. Used as a chemical intermediate for dyes and diazonium chloride salts and as an analytical reagent to detect chloroamine in water. (EPA, 1998)",CHEMBL36296,,16253.0
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][N][C@][Ring1][=Branch2][C][S][C@@H1][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][C][=Branch2][Branch1][Ring2][=C][Ring1][O][C@H1][Branch1][Branch2][C][O][C][Ring2][Ring1][Ring1][=O][N][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][#Branch2][C@H1][Branch1][#Branch1][C@H1][Ring2][Ring2][C][Ring1][P][N][Ring1][#C][C][O][C][O][Ring2][Ring1][=C],COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4,0.0,,,,,0.0,,,0.0,,,1.0,PKVRCIRHQMSYJX-AIFWHQITSA-N,108150.0,This molecule is a natural product derived from the Caribbean sea squirt which has antineoplastic activity and is used to treat soft tissue sarcoma. This molecule therapy is associated with a high rate of transient serum enzyme elevations during treatment and with occasional instances of clinically apparent liver injury with jaundice.,CHEMBL450449,,
+[N][C][=C][C][=Branch1][C][=O][N][=C][Branch1][C][N][NH1][Ring1][Branch2],Nc1cc(=O)nc(N)[nH]1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SWELIMKTDYHAOY-UHFFFAOYSA-N,135408763.0,"CID is 135408763,compound_name is 2,4-Diamino-6-hydroxypyrimidine,cid_paras is 135408763,Molecular_Weight is 126.12,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 126.05416083,Monoisotopic_Mass is 126.05416083,Topological_Polar_Surface_Area is 93.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 205.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 286°C",CHEMBL1255934,,
+[C][C][=C][O][C][=C][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1],Cc1coc2c1CCC(C)C2,,,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,YGWKXXYGDYYFJU-UHFFFAOYSA-N,329983.0,"This molecule is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid.",CHEMBL1522900,,
+[N][C][=C][N+1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O],Nc1c[n+](N2CCOCC2)no1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XZYRDNUZENBYFI-UHFFFAOYSA-N,,,,Nc1c[n+](N2CCOCC2)no1,
+[C][C][Branch1][C][C][Branch1][C][Cl][Cl],CC(C)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZEOVXNVKXIPWMS-UHFFFAOYSA-N,,,CHEMBL349587,,
+[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,SRBPKVWITYPHQR-KRWDZBQOSA-N,158794.0,This molecule is an aromatic ether.,CHEMBL1616411,,
+[C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,,WEUCDJCFJHYFRL-UHFFFAOYSA-N,3627.0,This molecule is a diarylmethane.,CHEMBL1515447,,
+[C][N][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][N][C][=O][=C][N][Ring1][Branch2][C][=C][N][Ring1][P][C][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=N][N],Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,UPBAOYRENQEPJO-UHFFFAOYSA-N,3115.0,"This molecule is an oligopeptide antineoplastic antibiotic isolated from the bacterium Streptomyces distallicus.  Distamycin preferentially binds to adenine-thymine (A-T) rich sequences in the minor groove of DNA, thereby inhibiting DNA replication and RNA transcription.  In addition to antitumor effects, distamycin also possesses antiviral and antiprotozoal activities and is used as a chromosome dye. (NCI04)",CHEMBL11252,,3263.0
+[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][S][=C][C][C@H1][C@@H1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@][Ring1][O][Branch1][C][C][C][C][C@@H1][Ring1][S][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2],CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,UVIQSJCZCSLXRZ-UBUQANBQSA-N,9821849.0,"This molecule is a sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo into abiraterone. Used for treatment of metastatic castrate-resistant prostate cancer. It has a role as a prodrug, an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a sterol ester and a member of pyridines. It is functionally related to an abiraterone.",CHEMBL271227,,166063.0
+[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0.0,,1.0,1.0,0.0,,0.0,,0.0,1.0,0.0,,OCAPBUJLXMYKEJ-UHFFFAOYSA-N,2378.0,This molecule is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls.,CHEMBL277535,,
+[C][C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch2][C],CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,1.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,FZCHYNWYXKICIO-FZNHGJLXSA-N,5282494.0,"This molecule is a glucocorticoid, a cortisol ester, a valerate ester and a primary alpha-hydroxy ketone.",CHEMBL1200562,,
+[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GFRUPHOKLBPHTQ-UHFFFAOYSA-N,5749.0,This molecule is an acylcholine.,CHEMBL1201286,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][O][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][=C],O=C(O)c1ccc(OCCn2ccnc2)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XQGZSYKGWHUSDH-UHFFFAOYSA-N,,,CHEMBL267473,,
+[C][C][C][C][C][C][C][C][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,0.0,,0.0,,,,0.0,,,1.0,,,BFCDFTHTSVTWOG-UHFFFAOYSA-N,5354.0,This molecule is an alkylbenzene.,CHEMBL404849,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][O],COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AIMMSOZBPYFASU-UHFFFAOYSA-M,16760197.0,"cid is 16760197,compound_name is N-(4,6-dimethoxypyrimidin-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonylcarbamimidate,cid_paras is 16760197,Molecular_Weight is 436.35,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 8,Exact_Mass is 436.05386381,Monoisotopic_Mass is 436.05386381,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is -1,Complexity is 647,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1,
+[C][N][/C][=Branch1][#Branch1][=N][/N+1][=Branch1][C][=O][O-1][N][C][C][C][C][O][C][Ring1][Branch1],CN/C(=N/[N+](=O)[O-])NCC1CCOC1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YKBZOVFACRVRJN-UHFFFAOYSA-N,135779803.0,This molecule is a member of oxolanes. It has a role as a neonicotinoid insectide. It is functionally related to a 2-nitroguanidine.,CHEMBL2228155,,371455.0
+[C][C][Branch1][C][C][O][C][C@@H1][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch2][C@@H1][Ring1][=N][O][Ring2][Ring1][C],CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FWCBATIDXGJRMF-FLNNQWSLSA-M,21720295.0,"cid is 21720295,compound_name is 4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate,cid_paras is 21720295,Molecular_Weight is 273.26,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 0,Exact_Mass is 273.09742788,Monoisotopic_Mass is 273.09742788,Topological_Polar_Surface_Area is 86.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 413.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C)OCC2OC3(C(=O)[O-])OC(C)(C)OC3C2O1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=Cc1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FPYUJUBAXZAQNL-UHFFFAOYSA-N,6996.0,"This molecule is a clear colorless to yellowish liquid. (NTP, 1992)",CHEMBL1547989,,
+[N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Nc1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PNPCRKVUWYDDST-UHFFFAOYSA-N,7932.0,"This molecule is a colorless to light amber liquid with a sweet odor. (NTP, 1992)",CHEMBL325415,,
+[C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],CCOc1ccc(N)c([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISFYBUAVOZFROB-UHFFFAOYSA-N,,,CHEMBL3185656,,
+[C][C][=C][C][=C][Branch2][Ring1][O][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAFYATHCZYHLPB-UHFFFAOYSA-N,5732.0,"This molecule is a benzodiazepine receptor agonist that is used for the treatment of insomnia. This molecule has rarely been implicated in causing serum enzyme elevations and has not been reported to cause clinically apparent liver injury., This molecule is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has a role as a central nervous system depressant, a GABA agonist and a sedative., This molecule is a hypnotic drug that was initially approved by the FDA in 1992.  Zolpidem improves sleep in patients with insomnia. It is aimed for use in patients with difficulties initiating sleep. This drug decreases the time to fall asleep (sleep latency), increases the duration of sleep, and decreases the number of awakenings during sleep in patients with temporary (transient) insomnia.  It is available in both immediate acting and extended release forms,.   Its tolerability profile is favorable when administered according to the manufacturer’s instructions, with a low risk of drug withdrawal, drug dependence, and drug tolerance. In addition, zolpidem improves sleep quality in patients suffering from chronic insomnia and can show mild muscle relaxant properties. Research also shows that zolpidem is rapid and effective in restoring brain function for patients in a vegetative state following brain injury. This drug has the propensity to completely or partially reverse the abnormal metabolism of damaged brain cells after injury,., This molecule is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of zolpidem is as a GABA A Agonist. The physiologic effect of zolpidem is by means of Central Nervous System Depression., This molecule is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of zolpidem is as a GABA A Agonist. The physiologic effect of zolpidem is by means of Central Nervous System Depression. The chemical classification of zolpidem is Pyridines., This molecule is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce.",CHEMBL911,,
+[C][N][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2],CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MBUVEWMHONZEQD-UHFFFAOYSA-N,2267.0,"This molecule is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes.",CHEMBL639,,
+[O][=C][C][=C][C][=C][C@@H1][C][C@@][Ring1][=Branch1][Branch1][Ring2][O][Ring1][=Branch2][C@H1][C][C][C][C][N][Ring1][#Branch2][Ring1][=Branch1],O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,0.0,0.0,,,,0.0,,,1.0,,0.0,,SWZMSZQQJRKFBP-WZRBSPASSA-N,442872.0,This molecule is a member of indolizines.,CHEMBL303062,,
+[Cl][C][=C][C][=C][Branch2][Ring1][O][C][O][/N][=C][Branch1][=Branch2][\C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2],Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,1.0,0.0,,QRJJEGAJXVEBNE-HKOYGPOVSA-N,5353853.0,"This molecule is an oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is a member of imidazoles, an oxime O-ether, a dichlorobenzene, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of an oxiconazole(1+).",CHEMBL1262,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,PQLXHQMOHUQAKB-UHFFFAOYSA-N,3599.0,"This molecule is an orally available, alkyl phospholipid that is used in the treatment of both cutaneous and visceral leishmaniasis. This molecule therapy is often accompanied by transient mild-to-moderate serum aminotransferase elevations during the first 1 or 2 weeks of treatment, but has not been implicated in cases of clinically apparent liver injury with jaundice.",CHEMBL125,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CC(=O)Nc1ccccc1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ADVGKWPZRIDURE-UHFFFAOYSA-N,11972.0,"This molecule is a member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has a role as a platelet aggregation inhibitor, an anti-inflammatory agent, a xenobiotic metabolite, an apoptosis inducer, an antineoplastic agent and an antirheumatic drug. It is a member of phenols and a member of acetamides.",CHEMBL1456301,,
+[C][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=N][Ring1][=Branch2],CCCc1cc(C(N)=S)ccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VRDIULHPQTYCLN-UHFFFAOYSA-N,666418.0,This molecule is a member of pyridines.,CHEMBL1378024,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC(=O)Nc1cccc(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QLNWXBAGRTUKKI-UHFFFAOYSA-N,12124.0,"This molecule is a light gray solid. (NTP, 1992)",CHEMBL9419,,2038.0
+[C][O][/N][=C][\C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][N],CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,ZRCVYEYHRGVLOC-HYARGMPZSA-N,9571107.0,"This molecule is a fourth generation, oral fluoroquinolone antibiotic used in the therapy of mild-to-moderate respiratory tract infections caused by susceptible organisms. This molecule has been linked to rare instances of acute liver injury.",CHEMBL430,,
+[C][=C][C][C][C][#N],C=CCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CFEYBLWMNFZOPB-UHFFFAOYSA-N,11604.0,This molecule is a natural product found in Brassica napus with data available.,CHEMBL1595985,,
+[C][=C][C][/C][=C][/C],C=CC/C=C/C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,PRBHEGAFLDMLAL-GQCTYLIASA-N,5365552.0,This molecule is a natural product found in Solanum lycopersicum with data available.,CHEMBL3182034,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][C],CCCCOC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BTMVHUNTONAYDX-UHFFFAOYSA-N,11529.0,"This molecule appears as a water-white liquid with an apple-like odor. Less dense than water. Flash point 90 °F. May irritate skin and eyes. Used to make perfumes and flavorings., This molecule is a propanoate ester of butan-1-ol. It has a role as a plant metabolite, a human metabolite, an insect attractant and a flavouring agent. It is functionally related to a butan-1-ol., This molecule is a natural product found in Prunus armeniaca with data available.",CHEMBL3561586,,
+[C][C][=C][C][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C][C][Ring1][=Branch2],CC1=CCC(=C(C)C)CC1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MOYAFQVGZZPNRA-UHFFFAOYSA-N,11463.0,This molecule appears as a water-white to light amber colored liquid. Insoluble in water and less dense than water. Used to make plastics and resins.,CHEMBL454697,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C],CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GOJCZVPJCKEBQV-UHFFFAOYSA-N,6819.0,This molecule is a benzoate ester.,CHEMBL3182027,,
+[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,0.0,0.0,0.0,,,0.0,,,0.0,,,,AHOUBRCZNHFOSL-YOEHRIQHSA-N,43815.0,"This molecule is a selective serotonin reuptake inhibitor (SSRI) used in the therapy of depression, anxiety disorders and obsessive-compulsive disorder. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL490,,
+[C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C],CCSC(=O)N(CC(C)C)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BMTAFVWTTFSTOG-UHFFFAOYSA-N,16181.0,This molecule is a tertiary amine.,CHEMBL1873329,,
+[N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],NC1=NC(=O)C(c2ccccc2)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NRNCYVBFPDDJNE-UHFFFAOYSA-N,4723.0,"This molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.",CHEMBL1177,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(=O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,RARSHUDCJQSEFJ-UHFFFAOYSA-N,6271.0,This molecule is a member of acetophenones.,CHEMBL312311,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][Br],CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,0.0,,0.0,,,0.0,,0.0,,0.0,1.0,0.0,DQKWXTIYGWPGOO-UHFFFAOYSA-N,15533.0,This molecule appears as a solid. Used as a selective contact herbicide.,CHEMBL1903970,,
+[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C],CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1.0,1.0,,,0.0,0.0,0.0,,0.0,,0.0,0.0,HYRKAAMZBDSJFJ-LFDBJOOHSA-N,443928.0,This molecule is a corticosteroid hormone.,CHEMBL1200342,,
+[C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCC,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RSJKGSCJYJTIGS-UHFFFAOYSA-N,14257.0,This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Used to make other chemicals.,CHEMBL132474,,
+[C][C][C][C][C][C][C][C][C][C][C][=O],CCCCCCCCCCC=O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KMPQYAYAQWNLME-UHFFFAOYSA-N,8186.0,"This molecule is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.",CHEMBL1236576,,
+[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O],CC1=CC(=O)CC(C)(C)C1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AYJXHIDNNLJQDT-UHFFFAOYSA-N,62374.0,This molecule is a member of cyclohexenones.,,CC1=CC(=O)CC(C)(C)C1=O,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,SZHOJFHSIKHZHA-UHFFFAOYSA-N,12530.0,This molecule is a C13 straight-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tridecanoate.,CHEMBL107874,,
+[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O],O=C(O)CCCCCCCCCCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DXNCZXXFRKPEPY-UHFFFAOYSA-N,10458.0,"This molecule is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite.",CHEMBL3187746,,
+[O][=C][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][Cl],O=C(CCl)C(Cl)Cl,0.0,1.0,,,1.0,1.0,1.0,1.0,0.0,,,1.0,ZWILTCXCTVMANU-UHFFFAOYSA-N,13530.0,This molecule is a natural product found in Asparagopsis armata with data available.,CHEMBL3183118,,
+[C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCC(C)c1ccc(O)cc1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,ZUTYZAFDFLLILI-UHFFFAOYSA-N,7453.0,This molecule is an alkylbenzene.,CHEMBL29398,,12987.0
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CCCCCCCC(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHRUBWHAOUIMDW-UHFFFAOYSA-N,,,CHEMBL3181960,,
+[C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCC(C)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,NGFPWHGISWUQOI-UHFFFAOYSA-N,6984.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL30193,,
+[C][N][Branch1][C][C][C][C][C][C][C][C][N][Branch1][C][C][C],CN(C)CCCCCCN(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TXXWBTOATXBWDR-UHFFFAOYSA-N,,,CHEMBL118765,,
+[O][=C][Branch1][C][O][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,0.0,,0.0,0.0,1.0,1.0,,1.0,0.0,0.0,0.0,0.0,WDRYRZXSPDWGEB-UHFFFAOYSA-N,39562.0,"This molecule is a member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent, an antineoplastic agent, a geroprotector and an EC 2.7.1.1 (hexokinase) inhibitor. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid.",CHEMBL1257030,,
+[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1],CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,PCZOHLXUXFIOCF-BXMDZJJMSA-N,53232.0,"This molecule is a commonly used cholesterol lowering agent (statin) that is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy and rarely with clinically apparent acute liver injury.",CHEMBL503,,
+[O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O],O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,,1.0,,YZJSKRBKHCLMQC-UHFFFAOYSA-N,,,CHEMBL65374,,34435.0
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYKFCLLONBREIL-KVUCHLLUSA-N,,,CHEMBL1434,,
+[C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1][=O],CCCCCCCC1CCCC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PJXHBTZLHITWFX-UHFFFAOYSA-N,,,CHEMBL3185887,,
+[C][C][=C][C][Branch1][C][C][C][Branch1][Ring1][C][=O][C][Branch1][C][C][C][Ring1][#Branch2],CC1=CC(C)C(C=O)C(C)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YJSUCBQWLKRPDL-UHFFFAOYSA-N,,,CHEMBL3186544,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring1][O][=C][Ring1][#C],O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,USWINTIHFQKJTR-UHFFFAOYSA-L,3740439.0,"cid is 3740439,compound_name is 3-Hydroxynaphthalene-2,7-disulfonate,cid_paras is 3740439,Molecular_Weight is 302.3,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 0,Exact_Mass is 301.95549487,Monoisotopic_Mass is 301.95549487,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -2,Complexity is 501,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1,
+[N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][N][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=N][O],NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NLVFBUXFDBBNBW-PBSUHMDJSA-N,36294.0,"This molecule is a parenterally administered, broad spectrum aminoglycoside antibiotic that is widely used in the treatment of moderate to severe bacterial infections due to sensitive organisms. Despite its wide use, tobramycin has rarely been linked to instances of clinically apparent liver injury.",CHEMBL1747,,
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1],Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,0.0,,,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,MIQPIUSUKVNLNT-UHFFFAOYSA-N,4659569.0,"This molecule is a catechol-O-methyltransferase inhibitor used in the therapy of Parkinson disease as adjunctive therapy in combination with levodopa and carbidopa. This molecule has been associated with serum enzyme elevations during treatment and with several instances of clinically apparent acute liver injury, which can be severe and even fatal.",CHEMBL1324,,
+[N][#C][Au-1][C][#N],N#C[Au-]C#N,0.0,,,,,1.0,,1.0,1.0,1.0,,,MCGDAJGJWGIPGQ-UHFFFAOYSA-N,,,,N#C[Au-]C#N,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][O][C@H1][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OOGJQPCLVADCPB-HXUWFJFHSA-N,443879.0,"This molecule is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It is functionally related to a p-cresol.",CHEMBL1382,,
+[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,,0.0,BLSQLHNBWJLIBQ-OZXSUGGESA-N,441383.0,"This molecule is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.",CHEMBL1714574,CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.0,0.0,0.0,1.0,,,,,0.0,,,,RJCNRVFKCLDBEC-UHFFFAOYSA-N,,,CHEMBL3188591,,
+[C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,0.0,0.0,1.0,,,0.0,1.0,0.0,0.0,1.0,,YFLIZKWXKVXRES-UHFFFAOYSA-M,,,CHEMBL3182886,,
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,1.0,,,AFNXATANNDIXLG-UHFFFAOYSA-N,5318.0,"This molecule is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL1221,,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VCKUSRYTPJJLNI-UHFFFAOYSA-N,5401.0,This molecule is a nonselective alpha-1 adrenergic antagonist used in the therapy of hypertension and benign prostatic hypertrophy. This molecule therapy is associated with a low rate of transient serum aminotransferase elevations and to rare instances of clinically apparent acute liver injury.,CHEMBL611,,
+[O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCOc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QCDWFXQBSFUVSP-UHFFFAOYSA-N,31236.0,"This molecule is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a primary alcohol, a glycol ether and an aromatic ether. It is functionally related to a phenol.",CHEMBL1229846,,
+[C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,OCUJLLGVOUDECM-UHFFFAOYSA-N,3105.0,"This molecule is the dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as a prodrug, an adrenergic agonist, a sympathomimetic agent, an antiglaucoma drug and an ophthalmology drug. It is a member of ethanolamines and a pivalate ester. It is functionally related to an adrenaline. It is a conjugate base of a dipivefrin(1+).",CHEMBL1201262,,
+[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.0,0.0,,,0.0,0.0,0.0,1.0,0.0,1.0,,0.0,GWOFUCIGLDBNKM-UHFFFAOYSA-N,3474.0,"This molecule is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It is functionally related to a glycerol and an anthranilic acid.",CHEMBL146095,,
+[C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OZGNYLLQHRPOBR-DHZHZOJOSA-N,47641.0,"This molecule is a tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a member of naphthalenes, a tertiary amine and an allylamine antifungal drug.",CHEMBL626,,8694.0
+[O][=N][N][C][C][N][Branch1][Ring1][N][=O][C][C][Ring1][Branch2],O=NN1CCN(N=O)CC1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WNSYEWGYAFFSSQ-UHFFFAOYSA-N,8819.0,"This molecule is any chemical, biological or physical agents that increase the risk of neoplasms in humans or animals.  This molecules include natural or synthesized compounds, certain viruses, and various sources of radiation.  A carcinogen may directly alter the genetic material of cells (genotoxic), thereby initiating or promoting the process of malignant transformation; it also may induce cancers by mechanisms that do not involve a direct alteration of cellular genetic material (non-genotoxic). (NCI04)",CHEMBL1332,,
+[C][=C][Branch1][C][C][C@H1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],C=C(C)[C@H]1CC=C(C)C(=O)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ULDHMXUKGWMISQ-VIFPVBQESA-N,16724.0,"This molecule appears as pale yellow or colorless liquid. (NTP, 1992)",CHEMBL501949,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Oc1ccccc1O,0.0,0.0,1.0,,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,YCIMNLLNPGFGHC-UHFFFAOYSA-N,289.0,"Solid; white; odorless. Sinks and mixes with water. (USCG, 1999), This molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-)., Exposure to catechol may occur during its manufacture and use. Skin contact with catechol causes eczematous dermatitis in humans. In humans, absorption through the skin results in an illness resembling that induced by phenol, except convulsions are more pronounced. Large doses of catechol can cause depression of the central nervous system (CNS) and a prolonged rise of blood pressure in animals. Due to the lack of information regarding the duration of exposure in the above studies, it is not clear whether these health effects were observed following acute (short-term) or chronic (long-term) exposure. Tumors in the glandular stomach were observed in orally exposed rats. The International Agency for Research on Cancer (IARC) has classified catechol as a Group 2B, possible human carcinogen. EPA has not classified catechol with respect to potential carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Populus tremula, Aloe ferox, and other organisms with data available., This molecule is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 oC and boils at 250 oC. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application.",CHEMBL280998,,
+[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],ClC(Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZGDMQKNWNREIO-UHFFFAOYSA-N,5943.0,"This molecule is a manufactured chemical that does not occur naturally. It is a clear liquid with a sweet smell that can be detected at low levels. It is also called carbon chloride, methane tetrachloride, perchloromethane, tetrachloroethane, or benziform. This molecule is most often found in the air as a colorless gas. It is not flammable and does not dissolve in water very easily. It was used in the production of refrigeration fluid and propellants for aerosol cans, as a pesticide, as a cleaning fluid and degreasing agent, in fire extinguishers, and in spot removers. Because of its harmful effects, these uses are now banned and it is only used in some industrial applications.",CHEMBL44814,,22403.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0.0,,,0.0,,0.0,,1.0,,0.0,1.0,0.0,UFBJCMHMOXMLKC-UHFFFAOYSA-N,1493.0,"These molecules are a class of manufactured chemicals that do not occur naturally in the environment. There are six different dinitrophenols. The most commercially important dinitrophenol, 2,4-di-nitrophenol (DNP), is a yellow solid with no smell. It is used in making dyes, wood preservatives, explosives, insect control substances, and other chemicals, and as a photographic developer. It was used in diet pills in the 1930s but was banned for this use in 1938. It may be sold under several trade names, including Caswell No. 392, Sulfo Black B, and Nitro Kleenup. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services.",CHEMBL273386,,
+[C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],CCC(Br)(CC)C(=O)NC(N)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OPNPQXLQERQBBV-UHFFFAOYSA-N,6488.0,"This molecule is an odorless tasteless white crystalline powder. Saturated solution in water neutral to litmus. (NTP, 1992)",CHEMBL1697828,,
+[C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,OENHQHLEOONYIE-BPYFYYBTSA-N,12305639.0,This molecule is a natural product found in Psidium guajava and Daucus carota with data available.,,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XTRDKALNCIHHNI-UHFFFAOYSA-N,11813.0,"This molecule appears as yellow to red solid or heated liquid with a slight odor. Solidifies in cool water. Solid and liquid sink in water. (USCG, 1999)",CHEMBL1328508,,242552.0
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMBFBMJGBANMMK-UHFFFAOYSA-N,8461.0,"Heated yellow liquid. Solidifies if allowed to cool. Insoluble in water and more dense than water. Toxic by skin absorption, inhalation and ingestion. Easily absorbed through the skin. Produces toxic oxides of nitrogen during combustion. Used to make dyes and other chemicals.",CHEMBL259865,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RDLPVSKMFDYCOR-UEKVPHQBSA-N,38103.0,"This molecule is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.",CHEMBL1604,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MNELUOHPQMJXGU-UHFFFAOYSA-N,,,CHEMBL3184920,,
+[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GLDWASBMYWLQGG-UHFFFAOYSA-N,,,CHEMBL3186220,,
+[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],O=C(O)c1cccnc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GJAWHXHKYYXBSV-UHFFFAOYSA-N,1066.0,"This molecule is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.",CHEMBL286204,,
+[C][C][Branch1][C][O][C][Branch1][C][C][O],CC(O)C(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OWBTYPJTUOEWEK-UHFFFAOYSA-N,262.0,"This molecule is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Bacillus subtilis, Vitis vinifera, and other organisms with data available.",CHEMBL2312529,,
+[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCC[N+]1(C)CCCC1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PGCVCJOPLBWQHU-UHFFFAOYSA-N,,,CHEMBL3183672,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CCC(=O)c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PQWGFUFROKIJBO-UHFFFAOYSA-N,,,CHEMBL2251583,,
+[C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1],CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VRFOKYHDLYBVAL-UHFFFAOYSA-M,12095229.0,"cid is 12095229,compound_name is 1-Ethyl-3-Methylimidazolium Ethylsulfate,cid_paras is 12095229,Molecular_Weight is 236.29,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 236.08307817,Monoisotopic_Mass is 236.08307817,Topological_Polar_Surface_Area is 83.6,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 177,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL3183527,,
+[C][C][C][C][N+1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CCCC[n+]1ccc(C)cc1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,VISYYHYJMCAKAF-UHFFFAOYSA-N,,,CHEMBL3184234,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,HHSDZLLPIXMEIU-UHFFFAOYSA-N,,,CHEMBL3182248,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],O=[N+]([O-])c1ccc(F)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DPHCXXYPSYMICK-UHFFFAOYSA-N,11499302.0,"cid is 11499302,compound_name is 2-chloro-1-(18F)fluoranyl-4-nitrobenzene,cid_paras is 11499302,Molecular_Weight is 174.55,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 173.986168,Monoisotopic_Mass is 173.986168,Topological_Polar_Surface_Area is 45.8,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 161,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL167472,,
+[C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F],CC[n+]1ccccc1.F[B-](F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JAKIITPDQKZZMZ-UHFFFAOYSA-N,12077313.0,"cid is 12077313,compound_name is 1-Ethylpyridinium tetrafluoroborate,cid_paras is 12077313,Molecular_Weight is 194.97,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 195.0842421,Monoisotopic_Mass is 195.0842421,Topological_Polar_Surface_Area is 3.9,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 74.5,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",CHEMBL3182366,,
+[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[Cl][Fe-1][Branch1][C][Cl][Branch1][C][Cl][Cl],CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,FYHLFBVHUIJIII-UHFFFAOYSA-J,11674455.0,"cid is 11674455,compound_name is 1-Butyl-3-methylimidazolium Tetrachloroferrate,cid_paras is 11674455,Molecular_Weight is 336.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 336.930920,Monoisotopic_Mass is 334.933870,Topological_Polar_Surface_Area is 8.8,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 112,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl,
+[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WYEHFWKAOXOVJD-UHFFFAOYSA-N,91735.0,"This molecule is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ether, a member of (trifluoromethyl)benzenes and a pyridinecarboxamide.",CHEMBL1425995,,
+[O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC=Cc1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OOCCDEMITAIZTP-UHFFFAOYSA-N,308.0,"This molecule is a natural product found in Nicotiana bonariensis, Cinnamomum burmanni, and other organisms with data available.",CHEMBL3183153,,
+[C][/C][=C][Branch1][C][\C][C][Branch1][C][C][=O],C/C=C(\C)C(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZAMCMCQRTZKGDX-SNAWJCMRSA-N,79048.0,This molecule is a natural product found in Terminalia chebula and Cornus officinalis with data available.,CHEMBL3184903,,
+[C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(CC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SLVCCWGFGQVDMN-UHFFFAOYSA-N,12411130.0,"cid is 12411130,compound_name is [(3S)-hexan-3-yl]benzene,cid_paras is 12411130,Molecular_Weight is 162.27,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 4,Exact_Mass is 162.140850574,Monoisotopic_Mass is 162.140850574,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 101,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3182272,,
+[C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,,,,,,,,,,0.0,,,SJCRQMUYEQHNTC-UHFFFAOYSA-N,39299.0,This molecule is a member of pyrroles.,CHEMBL1718918,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C],CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FRQDZJMEHSJOPU-UHFFFAOYSA-N,7185.0,This molecule is a fatty acid ester.,CHEMBL3185676,,
+[O][=P][Branch1][C][O-1][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O],O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O,,,,,,,,0.0,,0.0,,,IIDJRNMFWXDHID-UHFFFAOYSA-L,,,,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O,
+[C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O],Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,0.0,,0.0,,1.0,1.0,,,0.0,0.0,,1.0,ODJUOZPKKHIEOZ-UHFFFAOYSA-N,,,CHEMBL480406,,
+[C][C][C][S][C][=Branch1][C][=O][Cl],CCCSC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FYOPSYJKEHWOBR-UHFFFAOYSA-N,26323.0,"Blackish-brown liquid. (NTP, 1992)",CHEMBL1469099,,278668.0
+[O][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,IKYIXZSIKOYSLD-UHFFFAOYSA-N,11350.0,This molecule is a stilbenoid.,CHEMBL83906,,
+[C][C][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][C],CC(O)COC(C)(C)C,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GQCZPFJGIXHZMB-UHFFFAOYSA-N,92629.0,"This molecule is a clear colorless liquid with an ethereal odor. (NTP, 1992), This molecule is a secondary alcohol.",CHEMBL1456695,,
+[C][C][O][C][Ring1][Ring2],C1COC1,,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AHHWIHXENZJRFG-UHFFFAOYSA-N,10423.0,"This molecule is a clear, colorless liquid with an agreeable aromatic odor. (NTP, 1992), This molecule is a saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxetanes.",CHEMBL1538076,,
+[C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)/C=C/c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,BWHOZHOGCMHOBV-BQYQJAHWSA-N,637759.0,"This molecule is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor.",CHEMBL73639,,40588.0
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][Br],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTWWXOGTJWMJHI-UHFFFAOYSA-N,9873.0,"This molecule is a haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has a role as a radioopaque medium and a blood substitute. It is a perfluorinated compound, an organobromine compound and a haloalkane. It derives from a hydride of an octane.",CHEMBL1200866,,
+[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O],NCc1ccccc1Sc1ccccc1CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HLAFSNJRKZLMPT-UHFFFAOYSA-N,,,CHEMBL310160,,
+[C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],c1ccc(CNCCNCc2ccccc2)cc1,,,,,,,,0.0,,0.0,,,JUHORIMYRDESRB-UHFFFAOYSA-N,8793.0,This molecule is a diamine. It is a conjugate base of a benzathine(1+).,CHEMBL193646,,117481.0
+[C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CCCc1ccc(C(=O)O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ATZHGRNFEFVDDJ-UHFFFAOYSA-N,137601.0,This molecule is an alkylbenzene.,CHEMBL116159,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,IQOMYCGTGFGDFN-UHFFFAOYSA-N,10423134.0,"cid is 10423134,compound_name is CID 10423134,cid_paras is 10423134,Molecular_Weight is 268.21,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 268.05870600,Monoisotopic_Mass is 268.05870600,Topological_Polar_Surface_Area is 37.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 319,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2104509,,
+[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],C=CCCCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KISVAASFGZJBCY-UHFFFAOYSA-N,8138.0,This molecule is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It is functionally related to a 10-undecenoic acid.,CHEMBL1591973,,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC(=O)Oc1ccc(C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CDJJKTLOZJAGIZ-UHFFFAOYSA-N,8797.0,This molecule is a member of phenols and a benzoate ester.,CHEMBL501246,,
+[O][=C][Branch1][C][O-1][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2],O=C([O-])c1nc(O)nc(O)n1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,RYYCJUAHISIHTL-UHFFFAOYSA-M,3748774.0,"cid is 3748774,compound_name is 4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate,cid_paras is 3748774,Molecular_Weight is 156.08,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 156.00453055,Monoisotopic_Mass is 156.00453055,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 263,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1nc(O)nc(O)n1,
+[O-1][N+1][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2],[O-][n+]1cccc(CO)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LQYJAVWWKTWWKN-UHFFFAOYSA-N,,,CHEMBL1985503,,
+[O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GUBGYTABKSRVRQ-DCSYEGIMSA-N,6134.0,This molecule is the beta-anomer of lactose.,,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2],CNc1c2c(nn1C)CCCC2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NKDJNEGDJVXHKM-UHFFFAOYSA-N,,,CHEMBL1509115,,
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O],CC(O)C(=O)O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,612.0,"This molecule appears as a colorless to yellow odorless syrupy liquid. Corrosive to metals and tissue. Used to make cultured dairy products, as a food preservative, and to make chemicals.",CHEMBL1200559,,
+[N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C],Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PYZRQGJRPPTADH-UHFFFAOYSA-N,3878.0,"This molecule is a widely used antiseizure medication that is a rare but well known cause of idiosyncratic liver injury, that can be severe and even fatal., This molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a geroprotector. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene., This molecule is an antiepileptic drug belonging in the phenyltriazine class. It is used in the treatment of both epilepsy and as a mood stabilizer in bipolar disorder. This molecule is the first medication since lithium granted Food and Drug Administration (FDA) approval for the maintenance treatment of bipolar type I. It is approved for use in more than 30 countries.  This molecule has relatively few side-effects and does not require laboratory monitoring. While it is indicated for epilepsy and bipolar disorders, there is evidence that lamotrigine could have some clinical efficacy in certain neuropathic pain states., This molecule is an Anti-epileptic Agent and Mood Stabilizer. The mechanism of action of lamotrigine is as an Organic Cation Transporter 2 Inhibitor and Dihydrofolate Reductase Inhibitor. The physiologic effect of lamotrigine is by means of Decreased Central Nervous System Disorganized Electrical Activity., This molecule is a synthetic phenyltriazine with antiepileptic and analgesic properties.  This molecule enhances the action of gamma-aminobutyric acid, an inhibitory neurotransmitter, which may result in a reduction of pain-related transmission of signals along nerve fibers. This agent may also inhibit voltage-gated sodium channels, suppress glutamate release, and inhibit serotonin reuptake. (NCI04), This molecule is an anticonvulsant drug used in the treatment of epilepsy and bipolar disorder. For epilepsy it is used to treat partial seizures, primary and secondary tonic-clonic seizures, and seizures associated with Lennox-Gastaut syndrome. This molecule also acts as a mood stabilizer. It is the first medication since lithium granted Food and Drug Administration (FDA) approval for the maintenance treatment of bipolar type I. Chemically unrelated to other anticonvulsants, lamotrigine has relatively few side-effects and does not require blood monitoring. The exact way lamotrigine works is unknown.",CHEMBL741,,
+[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N],O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NBDAHKQJXVLAID-UHFFFAOYSA-N,,,CHEMBL2179899,,
+[C][C][O][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C],CCOCN(C(=O)CCl)c1c(C)cccc1CC,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,1.0,,0.0,VTNQPKFIQCLBDU-UHFFFAOYSA-N,1988.0,"This molecule is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and an aromatic amide. It is functionally related to a N-phenylacetamide.",CHEMBL1517425,,290981.0
+[C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@][Ring1][P][Ring1][=N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,,0.0,,,0.0,1.0,,,,1.0,1.0,XVAPNQFQPDAROQ-KBADXSOQSA-N,,,,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch2][Branch1][=N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][Ring2][Ring2][S],COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,PYWYBTRACMRUQV-UHFFFAOYSA-N,,,CHEMBL1557889,,301267.0
+[C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][N][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2],COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,YFEDJMLMWJSRJJ-UHFFFAOYSA-N,,,CHEMBL414636,,
+[C][N][C][C][C][Branch2][Ring2][C][N][C][=N][C][=C][N][=C][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2],CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,0.0,1.0,1.0,,0.0,,1.0,1.0,1.0,1.0,,1.0,FTFRZXFNZVCRSK-UHFFFAOYSA-N,6918508.0,This molecule is a substituted aniline.,CHEMBL258940,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LLECMGGNFBKPRH-UHFFFAOYSA-N,,,CHEMBL1308252,,
+[O][B][Branch1][C][O][O][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1],OB(O)O[Hg]c1ccccc1,0.0,1.0,,,,1.0,,,1.0,,,1.0,VUXSPDNLYQTOSY-UHFFFAOYSA-N,,,,OB(O)O[Hg]c1ccccc1,
+[C][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C],CC(=O)c1sc(C)nc1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BLQOKWQUTLNKON-UHFFFAOYSA-N,520888.0,This molecule is a member of thiazoles.,CHEMBL3185257,,
+[C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C],CCC(=O)C(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KVFQMAZOBTXCAZ-UHFFFAOYSA-N,62539.0,This molecule is an alpha-diketone.,CHEMBL1812853,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,OPYGFNJSCUDTBT-PMLPCWDUSA-N,444022.0,This molecule is a penicillanic acid ester. It is functionally related to an ampicillin and a sulbactam.,CHEMBL506110,,
+[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@@H1][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O].[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@@H1][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,,0.0,DLNWBHHJUACHNB-XZQQZIICSA-N,,,,CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O,
+[C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)[C@H](O)c1ccccc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KWGRBVOPPLSCSI-WPRPVWTQSA-N,9294.0,"This molecule is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.",CHEMBL211456,,
+[C][N][C][=Branch1][C][=O][C][Branch1][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SEQDDYPDSLOBDC-UHFFFAOYSA-N,5391.0,"This molecule is an orally available benzodiazepine used in the therapy of insomnia. As with most benzodiazepines, temazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from temazepam has not been reported and must be very rare, if it occurs at all., This molecule is a benzodiazepine., This molecule is capable of eliciting a variety of actions including sedation, hypnosis, skeletal muscle relaxation, anticonvulsant activity, and anxiolytic action.  Although the chemical synthesis of temazepam was established by 1965, mainstream contemporary use of the medication did not occur until it's legitimate use as treatment for insomnia was accepted and approved later on. In particular, before temazepam saw regular prescription use in civilians it was - and still is - employed by the US military as a sedative-hypnotic medication to be taken by soldiers, pilots, etc. to obtain the necessary rest required for medical recovery or scheduled maneuvers and operations. Regardless, temazepam has become one of the most frequently prescribed medications internationally and sees millions of prescriptions every year. Unfortunately, however, given its frequent use and the inherent nature of its pharmacological effects, temazepam - like many other benzodiazepines - possesses a high potential for misuse and is genuinely capable of developing drug tolerance, physical dependence, and addiction in users., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with antidepressant, sedative, hypnotic and anticonvulsant properties. This molecule potentiates the inhibitory activities of gamma-aminobutyric acid (GABA) by binding to the GABA receptor, located in the limbic, neocortical and mesencephalic reticular system. This increases the frequency of chloride channel opening events, allowing the flow of chloride ions into the neuron leading to membrane hyperpolarization and decreases neuronal excitability., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine that acts as a gamma-aminobutyric acid modulator and anti-anxiety agent. [PubChem]Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA<sub>A</sub>) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.",CHEMBL967,,
+[C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][O][N][=Ring2][Ring1][C],CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,0.0,0.0,1.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,PMHURSZHKKJGBM-UHFFFAOYSA-N,73672.0,"This molecule is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.",CHEMBL2142789,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ONUFESLQCSAYKA-UHFFFAOYSA-N,37517.0,"This molecule is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.",CHEMBL1862887,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],,,,,,,,0.0,,0.0,,,FPPNZSSZRUTDAP-UWFZAAFLSA-L,21680713.0,This molecule is a penicillinate anion. It is a conjugate base of a carbenicillin.,,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-],
+[C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,1.0,,1.0,0.0,,0.0,,,,FQZYTYWMLGAPFJ-OQKDUQJOSA-N,25010734.0,This molecule is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen.,CHEMBL786,,16099.0
+[Cl][C][=C][C][Cl],ClC=CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UOORRWUZONOOLO-UHFFFAOYSA-N,24883.0,This molecule appears as a clear colorless liquid. Flash point 95 °F. Denser (at 10.2 lb / gal) than water and insoluble in water. Vapors are heavier than air. Used to make other chemicals and as soil fumigant.,CHEMBL3561804,,
+[N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O],NCCS(=O)(=O)O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,XOAAWQZATWQOTB-UHFFFAOYSA-N,1123.0,Large white crystals or white powder.,CHEMBL239243,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][N][F],O=c1[nH]c(=O)n(C2CCCO2)cc1F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WFWLQNSHRPWKFK-UHFFFAOYSA-N,5386.0,This molecule is an organohalogen compound and a member of pyrimidines.,CHEMBL20883,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][#Branch2][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][Branch2][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][Branch2][Ring2][Branch2][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][=Branch1][S][O],CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0.0,0.0,,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,BGYHLZZASRKEJE-UHFFFAOYSA-N,,,CHEMBL3187856,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,OMVSWZDEEGIJJI-UHFFFAOYSA-N,23284.0,This molecule is a diester.,CHEMBL3183335,,
+[C][C][C][C][C][C][C][N],CCCCCCCN,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WJYIASZWHGOTOU-UHFFFAOYSA-N,8127.0,This molecule is an alkylamine.,CHEMBL3561940,,
+[C][C][=C][C][=C][C][S][C][Branch1][C][N][=N][C][Ring1][#Branch2][=Ring1][=Branch1],Cc1cccc2sc(N)nc12,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,GRIATXVEXOFBGO-UHFFFAOYSA-N,15132.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1343355,,
+[C][O][C][=C][C][=C][C][S][C][Branch1][C][N][=N][C][Ring1][#Branch2][=Ring1][=Branch1],COc1cccc2sc(N)nc12,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,YEBCRAVYUWNFQT-UHFFFAOYSA-N,21622.0,"This molecule is a beige chunky solid. (NTP, 1992)",CHEMBL1487454,,283341.0
+[C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],COc1ccc2nc(N)sc2c1,0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KZHGPDSVHSDCMX-UHFFFAOYSA-N,15630.0,"This molecule is a fine off-white to light tan powder. (NTP, 1992)",CHEMBL97797,,
+[C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCOc1ccc2nc(N)sc2c1,0.0,0.0,1.0,,1.0,0.0,0.0,,1.0,0.0,,0.0,KOYJWFGMEBETBU-UHFFFAOYSA-N,7192.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL565755,,
+[Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Cl],ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,JLYXXMFPNIAWKQ-UHFFFAOYSA-N,727.0,"This molecule is a manufactured chemical that exists in eight chemical forms called isomers. One of these forms, gamma-HCH (or γ-HCH, commonly called lindane) is produced and used as an insecticide on fruit, vegetables, and forest crops. It is a white solid that may evaporate into the air as a colorless vapor with a slightly musty odor. It is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. Lindane has not been produced in the United States since 1976, but is imported for insecticide use. Technical-grade HCH was used as an insecticide in the United States and typically contained 10-15% gamma-HCH as well as the alpha (α), beta (β), delta (δ), and epsilon (ε) forms of HCH. Virtually all the insecticidal properties resided in gamma-HCH. Technical-grade HCH has not been produced or used in the United States in over 20 years.",CHEMBL1200921,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2],Cc1ccc(O)c(N)c1,0.0,0.0,1.0,,,0.0,1.0,1.0,1.0,0.0,,0.0,ZMXYNJXDULEQCK-UHFFFAOYSA-N,7264.0,"This molecule is a brown powder. (NTP, 1992)",CHEMBL224282,,
+[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O],Cc1ccc(N)cc1O,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,DBFYESDCPWWCHN-UHFFFAOYSA-N,17818.0,"This molecule is a brown powder. (NTP, 1992)",CHEMBL1446372,,
+[Cl][C@H1][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@@H1][Ring1][#Branch2][Cl],Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,JLYXXMFPNIAWKQ-CDRYSYESSA-N,727.0,"This molecule is a manufactured chemical that exists in eight chemical forms called isomers. One of these forms, gamma-HCH (or γ-HCH, commonly called lindane) is produced and used as an insecticide on fruit, vegetables, and forest crops. It is a white solid that may evaporate into the air as a colorless vapor with a slightly musty odor. It is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. Lindane has not been produced in the United States since 1976, but is imported for insecticide use. Technical-grade HCH was used as an insecticide in the United States and typically contained 10-15% gamma-HCH as well as the alpha (α), beta (β), delta (δ), and epsilon (ε) forms of HCH. Virtually all the insecticidal properties resided in gamma-HCH. Technical-grade HCH has not been produced or used in the United States in over 20 years.",CHEMBL389022,,
+[Cl][C@H1][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@H1][Ring1][#Branch2][Cl],Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,JLYXXMFPNIAWKQ-SHFUYGGZSA-N,727.0,"This molecule is a manufactured chemical that exists in eight chemical forms called isomers. One of these forms, gamma-HCH (or γ-HCH, commonly called lindane) is produced and used as an insecticide on fruit, vegetables, and forest crops. It is a white solid that may evaporate into the air as a colorless vapor with a slightly musty odor. It is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. Lindane has not been produced in the United States since 1976, but is imported for insecticide use. Technical-grade HCH was used as an insecticide in the United States and typically contained 10-15% gamma-HCH as well as the alpha (α), beta (β), delta (δ), and epsilon (ε) forms of HCH. Virtually all the insecticidal properties resided in gamma-HCH. Technical-grade HCH has not been produced or used in the United States in over 20 years.",CHEMBL1714528,,
+[C][C][O][P][Branch1][C][O][O][C][C],CCOP(O)OCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SULWMEGSVQCTSK-UHFFFAOYSA-N,,,CHEMBL3185923,,
+[C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][O][Branch1][C][O][O],C[Si](C)(C)O[Si](O)(O)O,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MNTALGTVSQTALQ-UHFFFAOYSA-N,,,CHEMBL3181894,,
+[O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],OCCc1ccncc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DWPYQDGDWBKJQL-UHFFFAOYSA-N,72921.0,"CID is 72921,compound_name is 4-Pyridineethanol,cid_paras is 72921,Molecular_Weight is 123.15,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 123.068413911,Monoisotopic_Mass is 123.068413911,Topological_Polar_Surface_Area is 33.1,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 69.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",CHEMBL2251609,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O],C=C(C)C(=O)OCCOP(=O)(O)O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SEILKFZTLVMHRR-UHFFFAOYSA-N,,,CHEMBL3186093,,
+[O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O],O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,1.0,1.0,XEDWWPGWIXPVRQ-UHFFFAOYSA-N,40399.0,This molecule is a member of benzophenones.,CHEMBL329522,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CBVCZFGXHXORBI-PXQQMZJSSA-N,5362440.0,"This molecule is an antiretroviral protease inhibitor used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and mild elevations in indirect bilirubin concentration. This molecule is a rare cause of clinically apparent, acute liver injury. In HBV or HCV coinfected patients, antiretroviral therapy with indinavir may result in an exacerbation of the underlying chronic hepatitis B or C.",CHEMBL115,,
+[O][=C][C@H1][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,OLNTVTPDXPETLC-XPWALMASSA-N,150311.0,"This molecule is an inhibitor of intestinal cholesterol absorption that is widely used in the therapy of hypercholesterolemia, usually in combination with other agents. This molecule therapy is associated with a low rate of serum aminotransferase elevations and clinically apparent liver injury due to ezetimibe occurs, but is rare.",CHEMBL1138,,
+[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,XQTLDIFVVHJORV-UHFFFAOYSA-N,8330.0,"This molecule appears as pale yellow crystals. (NTP, 1992)",CHEMBL1420059,,
+[F][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl],FC(Cl)(Cl)C(F)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UGCSPKPEHQEOSR-UHFFFAOYSA-N,6427.0,"This molecule appears as colorless low-melting solid or liquid with a slight ethereal odor. Mp: 26.5 °C; bp: 92.5 °C. Density (of liquid): 1.64 g cm-3 at 30 °C. Used as a refrigerant, a solvent extractant, and in dry cleaning.",CHEMBL3186694,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,0.0,1.0,0.0,,0.0,0.0,0.0,1.0,1.0,,,,MTBYTWZDRVOMBR-UHFFFAOYSA-N,13428.0,"This molecule appears as pale yellow crystals. (NTP, 1992)",CHEMBL1418603,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][C][=Branch1][C][=O][=O],NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NDTSRXAMMQDVSW-UHFFFAOYSA-N,2343.0,"This molecule is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.",CHEMBL1201039,,
+[C][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,SUAUILGSCPYJCS-UHFFFAOYSA-N,6753.0,"This molecule is a pale yellow liquid. Insoluble in water. (NTP, 1992)",CHEMBL1373568,,254291.0
+[C][C][O][C][C][N][Ring1][=Branch1],C1COCCN1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YNAVUWVOSKDBBP-UHFFFAOYSA-N,8083.0,"This molecule appears as a colorless liquid with a fishlike odor. Flash point 100 °F. Corrosive to tissue. Less dense than water and soluble in water. Vapors heavier than air. Used to make other chemicals, as a corrosion inhibitor, and in detergents.",CHEMBL276518,,
+[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCCC(CC)COC(=O)c1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,DJDSLBVSSOQSLW-UHFFFAOYSA-N,20393.0,"This molecule is a clear colorless to cloudy white viscous liquid. (NTP, 1992)",CHEMBL1867438,,
+[C][C][C][C][N][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][=C][Ring2][Ring2][Branch1],CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,MAFMQEKGGFWBAB-UHFFFAOYSA-N,7699.0,"This molecule is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It is functionally related to a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether.",CHEMBL1374379,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][C][O][C][Branch1][C][C][=O],CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,,,,,,,,0.0,,0.0,,,JSZILQVIPPROJI-UHFFFAOYSA-N,2342.0,"This molecule is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.",CHEMBL1201250,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],COc1ccc(NC(C)=O)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XVAIDCNLVLTVFM-UHFFFAOYSA-N,5827.0,This molecule is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It is functionally related to a p-anisidine and a paracetamol.,CHEMBL3183230,,
+[Br][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],BrCc1ccc(Br)cc1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YLRBJYMANQKEAW-UHFFFAOYSA-N,,,CHEMBL3185105,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O].[O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O],O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,0.0,0.0,1.0,,,0.0,,0.0,0.0,0.0,,0.0,XTZNCVSCVHTPAI-UHFFFAOYSA-N,56801.0,This molecule is a naphthoic acid.,CHEMBL1082607,,
+[C][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SNTQPLDRUZOSDP-UHFFFAOYSA-N,4910.0,This molecule is a diarylmethane.,CHEMBL282567,,11921.0
+[C][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,0.0,0.0,,,0.0,0.0,,,0.0,,,,XRYLGRGAWQSVQW-UHFFFAOYSA-N,1238.0,This molecule is a dibenzothiepine.,CHEMBL64249,,
+[C][C][C][N][C][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N],CCCN1CCC[C@@H](c2cccc(O)c2)C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HTSNFXAICLXZMA-CYBMUJFWSA-N,55445.0,This molecule is a member of piperidines.,CHEMBL7549,,1053.0
+[C][C][C][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][=O],CCC(CC)C(C)CCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NCHJIJCRXQRDGU-UHFFFAOYSA-N,,,CHEMBL3186967,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C].[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C],CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QBTVIXAPCFNMDR-UHFFFAOYSA-N,69806974.0,This molecule is a benzyl ether.,,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,
+[C][C@@H1][C][=Branch1][C][=O][N][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][Ring1][O][Ring1][#C],C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BHZFZYLBVSWUMT-ZCFIWIBFSA-N,,,CHEMBL320341,,65322.0
+[O][=C][C][C][C][C][=O],O=CCCCC=O,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,SXRSQZLOMIGNAQ-UHFFFAOYSA-N,3485.0,"This molecule is a colorless, oily liquid with a sharp, pungent odor. This molecule is used for industrial, laboratory, agricultural, medical, and some household purposes, primarily for disinfecting and sterilization of surfaces and equipment. For example, it is used in oil and gas recovery operations and pipelines, waste water treatment, x-ray processing, embalming fluid, leather tanning, paper industry, in fogging and cleaning of poultry houses, and as a chemical intermediate in the production of various materials. It may be used in select goods, such as paint and laundry detergent., This molecule is a light yellow liquid. Mixes with water. (USCG, 1999), This molecule is a dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has a role as a cross-linking reagent, a disinfectant and a fixative., This molecule is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative., This molecule is a water-soluble oily liquid, C5H8O2, containing two aldehyde groups, used as a disinfectant and as a fixative for biological tissues., This molecule is used as an antimicrobial agent in sugar mills and as a fixing agent in the immobilisation of glucose isomerase enzyme preparations for use in the manufacture of high fructose corn syrup A polymerized isomer of glutaraldehyde known as polycycloglutaracetal is a fertilizer for aquatic plants. It is claimed that it provides a bioavailable source of carbon for higher plants that is not available to algae. Though not marketed as such due to federal regulations, the biocidal effect of glutaraldehyde kills most algae at concentrations of 0.5 - 5.0 ppm. These levels are not harmful to most aquatic fauna and flora. Adverse reactions have been observed by some aquarists at these concentrations in some aquatic mosses, liverworts, and vascular plants. This moleculedehyde is a colorless liquid with a pungent odor used to disinfect medical and dental equipment. It is also used for industrial water treatment and as a chemical preservative. This moleculedehyde is an oily liquid at room temperature (density 1.06 g/mL), and miscible with water, alcohol, and benzene. It is used as a tissue fixative in electron microscopy. It is employed as an embalming fluid, is a component of leather tanning solutions, and occurs as an intermediate in the production of certain industrial chemicals. This moleculedehyde is frequently used in biochemistry applications as an amine-reactive homobifunctional crosslinker. The oligomeric state of proteins can be examined through this application. However, it is toxic, causing severe eye, nose, throat and lung irritation, along with headaches, drowsiness and dizziness. It is a main source of occupational asthma among health care providers. This molecule has been shown to exhibit antibiotic function (A7907). This molecule belongs to the family of Aldehydes. These are organic compounds containing the aldehyde functional group.",CHEMBL1235482,,
+[C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0.0,0.0,,0.0,,1.0,,0.0,0.0,1.0,1.0,,HCZKYJDFEPMADG-UHFFFAOYSA-N,4534.0,"This molecule is a tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor. It has a role as an antioxidant, a plant metabolite, a ferroptosis inhibitor and a geroprotector. It is a member of catechols, a tetrol and a lignan.",CHEMBL52,,1327.0
+[N][#C][Fe-2][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][N][=O],N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ASPOIVQEUUCDQT-UHFFFAOYSA-N,,,,N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2],c1ccc2c(c1)ccc1c3ccccc3ccc21,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,WDECIBYCCFPHNR-UHFFFAOYSA-N,9171.0,This molecule appears as a crystalline solid. Denser than water and insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Toxic by ingestion. Used to make other chemicals.,CHEMBL85685,,47886.0
+[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FFFPYJTVNSSLBQ-UHFFFAOYSA-N,66494.0,This molecule is a member of benzoic acids.,CHEMBL1528560,,293873.0
+[C][N][S][C][Branch1][C][Cl][=C][C][Ring1][=Branch1][=O],Cn1sc(Cl)cc1=O,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,DHNRXBZYEKSXIM-UHFFFAOYSA-N,33344.0,"This molecule is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It is functionally related to a methylisothiazolinone.",CHEMBL1738962,,
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],CCCCCCCC1CCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PHXATPHONSXBIL-UHFFFAOYSA-N,7714.0,This molecule is a lactone.,CHEMBL195827,,
+[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(O)COc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SODPIMGUZLOIPE-UHFFFAOYSA-N,26229.0,This molecule is a chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4. It has a role as a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes. It is a conjugate acid of a (4-chlorophenoxy)acetate.,CHEMBL178018,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,,,1.0,,,,1.0,,,1.0,,RSNWMNCQEJIOHL-UHFFFAOYSA-M,,,CHEMBL3187296,,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][C],COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,QCAWEPFNJXQPAN-UHFFFAOYSA-N,105010.0,"This molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively. It has a role as an environmental contaminant, a xenobiotic and an insecticide. It is a carbohydrazide and a monomethoxybenzene. It is functionally related to a N'-benzoyl-N-(tert-butyl)benzohydrazide.",CHEMBL55772,,28249.0
+[C][#C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C],C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FZRBKIRIBLNOAM-WHVZTFIZSA-N,6434236.0,This molecule is a farnesane sesquiterpenoid and a terminal acetylenic compound. It has a role as a juvenile hormone mimic.,CHEMBL38226,,
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C],COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,0.0,0.0,1.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,NFGXHKASABOEEW-LDRANXPESA-N,5366546.0,"This molecule is an isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate and an isopropyl ester. It has a role as a juvenile hormone mimic.",CHEMBL291057,,17500.0
+[C][C][=C][C][=Branch1][C][=O][NH1][O][Ring1][=Branch1],Cc1cc(=O)[nH]o1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KGVPNLBXJKTABS-UHFFFAOYSA-N,24781.0,"This molecule is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound.",CHEMBL244877,,
+[O][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C(O)CCCc1c[nH]c2ccccc12,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTEDVYBZBROSJT-UHFFFAOYSA-N,8617.0,"This molecule is a indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has a role as a plant hormone, a plant metabolite and an auxin. It is functionally related to a butyric acid. It is a conjugate acid of an indole-3-butyrate.",CHEMBL582878,,
+[O][=C][Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C][C][C@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][Ring2][Ring1][=Branch1],O=C(O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AADVZSXPNRLYLV-GKMXPDSGSA-N,72131.0,This molecule is a yohimban alkaloid. It is functionally related to a 17alpha-yohimbol.,CHEMBL148824,,
+[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][O][=C][Ring1][#C],COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CMWTZPSULFXXJA-VIFPVBQESA-M,6925666.0,This molecule is the anion formed from naproxen by loss of a proton from the carboxy group. It is a conjugate base of a naproxen.,,COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,UQLLWWBDSUHNEB-CZUORRHYSA-M,21680724.0,This molecule is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is a conjugate base of a cephapirin.,,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,
+[C][C][C][=C][S][C][=Ring1][Branch1][/C][=C][/C][=N][C][C][C][N][Ring1][=Branch1][C],Cc1ccsc1/C=C/C1=NCCCN1C,,,,,,,,0.0,,0.0,,,NVEPPWDVLBMNMB-SNAWJCMRSA-N,5353792.0,This molecule is a member of pyrimidines.,CHEMBL1240978,,
+[C][C][Branch1][C][C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][C][C@@][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C],CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OBZHEBDUNPOCJG-WBXJDKIVSA-L,24776149.0,"cid is 24776149,compound_name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate,cid_paras is 24776149,Molecular_Weight is 568.7,XLogP3 is 7.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 568.34000387,Monoisotopic_Mass is 568.34000387,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is -2,Complexity is 1190.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C(=O)[O-])CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)[O-])C(C)(C)C5CCC43C)C2C1,
+[C][C][C@@][Branch2][Ring1][#C][C@@H1][O][C@@H1][Branch2][Ring1][Ring2][C@H1][O][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C][C][C@@H1][Ring1][S][C][C][C][C@H1][Branch2][Branch1][C][C@][Branch1][C][C][C][C][C@][Branch2][Ring2][Ring2][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][O][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1][O][Ring2][Ring2][=N],CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,GAOZTHIDHYLHMS-KEOBGNEYSA-M,21637995.0,"cid is 21637995,compound_name is (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate,cid_paras is 21637995,Molecular_Weight is 669.9,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 9,Exact_Mass is 669.42138776,Monoisotopic_Mass is 669.42138776,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 47,Formal_Charge is -1,Complexity is 1100.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 17,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)[O-])O3)O2)O1,
+[C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][C@H1][Ring1][=N][Ring1][#Branch2],CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,GPXLMGHLHQJAGZ-JTDSTZFVSA-M,5289006.0,This molecule is a penicillinate anion. It is a conjugate base of a nafcillin.,,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],
+[C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HUYWAWARQUIQLE-UHFFFAOYSA-N,3762.0,This molecule is a catecholamine.,CHEMBL1201213,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring2][N][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,RDUJRVXKAIVTDH-UHFFFAOYSA-M,3664740.0,"cid is 3664740,compound_name is 4-[(2-Hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate,cid_paras is 3664740,Molecular_Weight is 327.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 327.04395301,Monoisotopic_Mass is 327.04395301,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is -1,Complexity is 509,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,
+[O][=C][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,0.0,,0.0,0.0,1.0,0.0,,,0.0,,1.0,,GNBHRKFJIUUOQI-UHFFFAOYSA-N,16850.0,"This molecule appears as yellow amorphous solid or orange-red crystals. Latter have greenish-yellow fluorescence by reflected light. Insoluble in water. Soluble in dilute aqueous bases. Very dilute alkaline solutions exhibit intense, greenish-yellow fluorescence by reflected light. Low toxicity. May be sensitive to prolonged exposure to light.",CHEMBL1057,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,0.0,0.0,,1.0,,1.0,,,0.0,,1.0,,OTMOUPHCTWPNSL-UHFFFAOYSA-N,21804.0,"This molecule examines the risk of acute toxicity in soil microbes by comparing data on environmental concentrations of these pesticides to toxic concentrations. In animals, chlorpyrifos transforms to chlorpyrifos-oxon, which is about 3000 times as potent against the nervous system as chlorpyrifos itself.",CHEMBL444970,,171250.0
+[C][C][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][P][Ring1][=Branch1],CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,0.0,,,1.0,,,,0.0,,1.0,1.0,,ALMMLSQBERCMRB-UHFFFAOYSA-O,,,CHEMBL3306208,,
+[C][O][C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C],COc1cc(/C=C/c2ccccc2)oc(=O)c1,,0.0,,,1.0,0.0,0.0,,1.0,0.0,,0.0,DKKJNZYHGRUXBS-BQYQJAHWSA-N,5273621.0,This molecule is an aromatic ether and a member of 2-pyranones.,CHEMBL254218,,
+[C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][C][C],CCCCCCCCCCC(CO)CCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LEACJMVNYZDSKR-UHFFFAOYSA-N,,,CHEMBL1572050,,
+[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1],CN(C)C(=S)[S-],0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,0.0,0.0,MZGNSEAPZQGJRB-UHFFFAOYSA-M,3566770.0,This molecule is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is a conjugate base of a dimethyldithiocarbamic acid.,,CN(C)C(=S)[S-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][O],CC(C)(C)c1cccc(C(C)(C)C)c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,DKCPKDPYUFEZCP-UHFFFAOYSA-N,31405.0,"This molecule appears as odorless colorless to light yellow solid or liquid. Floats on water. Freezing point is 97 °F. (USCG, 1999)",CHEMBL281071,,13166.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][O],Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MTZBBNMLMNBNJL-UHFFFAOYSA-N,26618.0,This molecule is a member of benzamides.,CHEMBL517199,,
+[O][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],OC1OC[C@@H](O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SRBFZHDQGSBBOR-IOVATXLUSA-N,135191.0,This molecule is d-Xylose in its pyranose form.,CHEMBL14343,OC1COC(O)C(O)C1O,
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#C],COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,,YEEZWCHGZNKEEK-UHFFFAOYSA-N,5717.0,"This molecule is an orally available leukotriene receptor antagonist which is widely used for the prophylaxis and chronic treatment of asthma. This molecule has been linked to rare, but occasionally severe cases of acute liver injury.",CHEMBL603,,
+[N][C][C][=C][N][Branch1][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C],Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WREGKURFCTUGRC-POYBYMJQSA-N,24066.0,"This molecule is a white crystalline powder. Odorless. (NTP, 1992)",CHEMBL853,,
+[N][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,AUYYCJSJGJYCDS-LBPRGKRZSA-N,5920.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the This molecule in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a This molecule zwitterion.",CHEMBL1544,,
+[N][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XUIIKFGFIJCVMT-LBPRGKRZSA-N,5819.0,"This molecule is the L-enantiomer of thyroxine. It has a role as a thyroid hormone, an antithyroid drug, a human metabolite and a mouse metabolite. It is a thyroxine, an iodophenol, a 2-halophenol, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a This molecule(1-). It is an enantiomer of a D-thyroxine. It is a tautomer of a This molecule zwitterion.",CHEMBL1624,,
+[C][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C].[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1],CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GEPMAHVDJHFBJI-UHFFFAOYSA-N,,,CHEMBL1560089,,
+[C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][O][Ring1][#Branch1][=C][Ring1][P],CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HUNXMJYCHXQEGX-UHFFFAOYSA-N,5719.0,"This molecule is a benzodiazepine receptor agonist and hypnotic that is used as a sleeping pill. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury., This molecule is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile., This molecule is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. This molecule interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. This molecule is a schedule IV drug in the United States., This molecule is a gamma-Aminobutyric Acid A Receptor Agonist. The mechanism of action of zaleplon is as a GABA A Agonist. The physiologic effect of zaleplon is by means of Central Nervous System Depression., This molecule is a nonbenzodiazepine from the pyrazolopyrimidine class with hypnotic, sedative, anxiolytic, and muscle relaxant properties. This molecule interacts with the gamma-aminobutyric acid (GABA) -A receptor, thereby affecting the chloride channel ionophore complex and potentiating the inhibitory effects of GABA. In addition, zaleplon binds selectively to the brain omega-1 receptor situated on the alpha subunit of the GABA-A/chloride ion channel receptor complex and potentiates t-butyl-bicyclophosphorothionate (TBPS) binding., This molecule is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. This molecule interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. This molecule is a schedule IV drug in the United States.",CHEMBL1521,,
+[C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring1][=N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ARAIBEBZBOPLMB-UFGQHTETSA-N,60855.0,"This molecule is an inhibitor of the influenza neuraminidase enzyme and is given by inhalation as therapy and prophylaxis against influenza A and B. This molecule has not been associated with clinically apparent liver injury, at least when given by inhalation.",CHEMBL222813,,
+[C][C][N+1][Branch2][Ring1][=C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2],CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,1.0,1.0,0.0,,1.0,,0.0,,0.0,0.0,0.0,0.0,OHEDKBMQRCAABJ-UHFFFAOYSA-N,,,CHEMBL1889399,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N],c1ccc2c(c1)CCc1ccccc1N2,0.0,0.0,1.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,ZSMRRZONCYIFNB-UHFFFAOYSA-N,,,CHEMBL63054,,32969.0
+[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],O=C(O)c1cc(Cl)ccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QVTQYSFCFOGITD-UHFFFAOYSA-N,5784.0,"This molecule appears as needles (from water) or white powder. (NTP, 1992)",CHEMBL326312,,
+[O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(O)c1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MRUDNSFOFOQZDA-UHFFFAOYSA-N,5758.0,"This molecule appears as needles (from ethanol) or white solid. (NTP, 1992)",CHEMBL114828,,
+[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],O=C(O)c1cccc(Cl)c1Cl,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QAOJBHRZQQDFHA-UHFFFAOYSA-N,5765.0,"These molecules is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.",CHEMBL1353833,,
+[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C(O)c1ccc(Cl)cc1Cl,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ATCRIUVQKHMXSH-UHFFFAOYSA-N,5787.0,"This molecule is a white to slightly yellowish powder. (NTP, 1992)",CHEMBL1492029,,
+[O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1],O=C1C=CC(=O)N1,0.0,,0.0,,0.0,0.0,0.0,0.0,,1.0,,,PEEHTFAAVSWFBL-UHFFFAOYSA-N,10935.0,"This molecule is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It is functionally related to a maleic acid. It derives from a hydride of a 1H-pyrrole.",CHEMBL387762,,140084.0
+[O][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=Cc1c(Cl)cccc1Cl,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DMIYKWPEFRFTPY-UHFFFAOYSA-N,6737.0,"Yellowish flakes or fine off-white powder. Pungent odor. (NTP, 1992)",CHEMBL1442731,,271979.0
+[O][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=Cc1ccc(Cl)c(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,ZWUSBSHBFFPRNE-UHFFFAOYSA-N,22710.0,"This molecule appears as white crystalline solid or chunky powder. (NTP, 1992)",CHEMBL1528012,,
+[C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O][O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][#C][N][Branch1][C][C][C].[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O],CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,AWMFUEJKWXESNL-JZBHMOKNSA-N,441371.0,This molecule is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.,CHEMBL2218877,,371417.0
+[C][C@H1][C][C][C@@H1][C@@H1][Branch1][C][C][C@H1][C@H1][Branch2][#Branch1][=C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][C][C@][Ring2][Ring2][#Branch1][Branch1][C][C][C@H1][Ring2][Ring2][N][C][C][C@@][Ring2][Ring2][S][Ring2][Branch1][Ring1][C][N][Ring2][Branch1][Branch2][C][Ring2][Branch1][N],C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1,0.0,0.0,0.0,,0.0,,0.0,,0.0,,,,ZGVSETXHNHBTRK-WWELWOLRSA-N,6537493.0,"This molecule is a natural product found in Solanum, Solanum melongena, and other organisms with data available.",CHEMBL2357167,,
+[C][=C][C][=Branch1][C][=O][N][C][O][C][C][C][C],C=CC(=O)NCOCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,UTSYWKJYFPPRAP-UHFFFAOYSA-N,,,CHEMBL3187607,,
+[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][#C],CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QUAMTGJKVDWJEQ-UHFFFAOYSA-N,15797.0,This molecule is a member of benzophenones.,CHEMBL1977129,,
+[C][C][C][C][C][C][C][C][C][C][#N],CCCCCCCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,HBZDPWBWBJMYRY-UHFFFAOYSA-N,,,CHEMBL3185975,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring1][Ring1][O],O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,CXSJGNHRBWJXEA-UHFFFAOYSA-N,,,CHEMBL1536675,,
+[Cl][C][C][C][C][Br],ClCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,NIDSRGCVYOEDFW-UHFFFAOYSA-N,,,CHEMBL350215,,
+[C][C][C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCCCBr,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,IKPSIIAXIDAQLG-UHFFFAOYSA-N,,,CHEMBL3188046,,
+[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KXRZBTAEDBELFD-UHFFFAOYSA-N,9047.0,"This molecule is a member of pyrazines, a sulfonamide and a sulfonamide antibiotic.",CHEMBL1525826,,
+[C][C][C][O][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][S][C][Ring1][#Branch2][=C][Ring1][=C],CCCOc1ccc2nc(NC(=O)OC)sc2c1,0.0,0.0,1.0,,1.0,0.0,0.0,,1.0,,1.0,1.0,HLLICFJUWSZHRJ-UHFFFAOYSA-N,72157.0,This molecule is a member of benzothiazoles.,CHEMBL1371412,,
+[C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1],CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,0.0,0.0,,,0.0,0.0,,,0.0,,,0.0,CBHCDHNUZWWAPP-UHFFFAOYSA-N,6075.0,This molecule is a member of phenothiazines.,CHEMBL395110,,147255.0
+[O][=C][Branch1][S][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C],O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,KRMKBOUUDPUIDK-UHFFFAOYSA-N,219081.0,This molecule is a member of phenothiazines.,CHEMBL1617772,,
+[C][C][C][C][C][C][C][C][C][Br],CCCCCCCCCBr,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AYMUQTNXKPEMLM-UHFFFAOYSA-N,,,CHEMBL3188426,,
+[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C(Cl)c1ccc(F)c(Cl)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLZUHSFUBZTBQZ-UHFFFAOYSA-N,,,CHEMBL3187775,,
+[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=S(=O)(Cl)c1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WGGKQIKICKLWGN-UHFFFAOYSA-N,,,CHEMBL3186764,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C],CCCCCCOC(=O)CCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NCDCLPBOMHPFCV-UHFFFAOYSA-N,22873.0,"This molecule is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a plant metabolite, a volatile oil component, a flavouring agent and a fragrance. It is functionally related to a hexan-1-ol.",CHEMBL3187323,,
+[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,,0.0,SIDINRCMMRKXGQ-UHFFFAOYSA-N,77222.0,This molecule is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It is functionally related to an undecanoic acid.,CHEMBL3188332,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][Branch2],CCCCC1CCCCC(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,YKVIWISPFDZYOW-UHFFFAOYSA-N,62583.0,This molecule is a lactone.,CHEMBL3185668,,
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],CC=C(C)C(=O)OCCC(C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UCFQYMKLDPWFHZ-UHFFFAOYSA-N,6386037.0,This molecule is a natural product found in Pelargonium ternifolium and Geranium with data available.,CHEMBL3184967,,
+[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC/C=C\CCOC(=O)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BCOXBEHFBZOJJZ-ARJAWSKDSA-N,5367706.0,This molecule is the benzoate ester of (3Z)-hex-3-en-1-ol.,CHEMBL3182851,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CDXFIRXEAJABAZ-UHFFFAOYSA-N,,,CHEMBL3183267,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C],CCCCCCOC(=O)CCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XAPCMTMQBXLDBB-UHFFFAOYSA-N,17525.0,This molecule is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It is functionally related to a butyric acid and a hexan-1-ol.,CHEMBL3182794,,
+[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][Ring1][C][Br][C][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,DAASOABUJRMZAD-UHFFFAOYSA-N,15583.0,This molecule is an organochlorine compound.,CHEMBL1437390,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][O][/N][=C][/C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,0.0,,,0.0,,,0.0,,0.0,1.0,1.0,,XTFNPKDYCLFGPV-OMCISZLKSA-N,86287521.0,This molecule is a C-nitro compound. It has a role as a phenoxy herbicide.,CHEMBL1863271,,
+[O][=S][=Branch1][C][=O][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,0.0,0.0,0.0,,,0.0,,0.0,,0.0,,0.0,UDSAIICHUKSCKT-UHFFFAOYSA-N,8272.0,"This molecule is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has a role as a two-colour indicator, an acid-base indicator and a dye. It is a sultone, an arenesulfonate ester, a 2,1-benzoxathiole, a member of phenols and an organobromine compound.",CHEMBL2103765,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl],CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,KWGUFOITWDSNQY-UHFFFAOYSA-N,20965.0,This molecule is an organic thiophosphate.,CHEMBL3189138,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1].[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,0.0,,1.0,,,0.0,,,0.0,1.0,1.0,,QOOSIADKMRVAID-UHFFFAOYSA-N,,,,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2][O],CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LVVXOXRUTDAKFE-UHFFFAOYSA-N,,,CHEMBL584852,,
+[C][#C][C][O][S][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,0.0,,0.0,,,0.0,,1.0,0.0,0.0,1.0,,ZYHMJXZULPZUED-UHFFFAOYSA-N,4936.0,"This molecule is a dark colored liquid. It is a wettable powder or water emulsifiable liquid. It can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is used as a pesticide. Practically insoluble in water (10.5 mg/L). Used as an acaricide.",CHEMBL1416084,,265224.0
+[O][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][NH1][Ring1][Branch2],O=c1cc(O)c(Cl)c[nH]1,,,,,,,,0.0,,0.0,,,ZPLQIPFOCGIIHV-UHFFFAOYSA-N,54679224.0,This molecule is an organic molecular entity.,CHEMBL1730601,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JSJCTEKTBOKRST-UHFFFAOYSA-N,3995.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL86749,,
+[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][C@@][Ring1][Branch2][Ring1][N][C][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O],C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O,1.0,1.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,OSVMTWJCGUFAOD-KZQROQTASA-N,11273.0,"This molecule is a 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. This molecule was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. This molecule is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, a hydroxy steroid and an enol. It derives from a hydride of an androstane.",CHEMBL132530,,
+[C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,0.0,,0.0,,,,,,,,,,VDHAWDNDOKGFTD-MRXNPFEDSA-N,156419.0,"This molecule is a secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has a role as a calcimimetic and a P450 inhibitor. It is a member of naphthalenes, a secondary amino compound and a member of (trifluoromethyl)benzenes.",CHEMBL1201284,,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O],CCCCCc1ccc(C)cc1O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,1.0,0.0,CKGWFZQGEQJZIL-UHFFFAOYSA-N,14759.0,This molecule is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It is functionally related to a m-cresol.,CHEMBL1512677,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCOC(=O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LZFIOSVZIQOVFW-UHFFFAOYSA-N,69092.0,This molecule is a natural product found in Solanum lycopersicum with data available.,CHEMBL1986011,,
+[C][O][/N][=C][Branch2][Ring2][=C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#C][C][N+1][=C][C][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][O][C][S][C@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,BHXLLRXDAYEMPP-SBGRAJFYSA-N,,,CHEMBL2105940,,
+[C][C][C][C][C][C][C][C][C][C][C][C][S][C][#N],CCCCCCCCCCCCSC#N,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,RYZZMYXTNUJGMU-UHFFFAOYSA-N,,,CHEMBL3183269,,
+[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Ring2][/C][=C][\C][C][S][C][Ring1][Branch1][=O],CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,,,,UGWALRUNBSBTGI-QJLCOAGJSA-N,16722125.0,"This molecule is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylic acid with the hydroxy group of (5-benzylfuran-3-yl)methanol. It is a pyrethroid ester insecticide used for the control of household pests, particularly houseflies, mosquitoes and cockroaches. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a member of furans, a member of tetrahydrothiophenes and a cyclopropanecarboxylate ester. It is functionally related to a (+)-cis-chrysanthemic acid.",CHEMBL3188909,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,SDMSCIWHRZJSRN-UHFFFAOYSA-N,29307.0,"This molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It is functionally related to a 5-phenylisoxazol-3-ol.",CHEMBL3182191,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O],CCCCCCCCCCCCN1CCCCCC1=O,0.0,0.0,0.0,,0.0,0.0,,,,,,,AXTGDCSMTYGJND-UHFFFAOYSA-N,42981.0,"This molecule is a percutaneous enhancer. Upon application to the skin, laurocapram interacts with lipids in the stratum corneum and may enhance the ability of the skin to absorb a hydrophilic chemical.",CHEMBL76591,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,OWNAXTAAAQTBSP-UHFFFAOYSA-N,312440.0,"This molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",CHEMBL2252176,,
+[Cl][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl],Cl[Sn](Cl)(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HPGGPRDJHPYFRM-UHFFFAOYSA-J,24287.0,This molecule is a colorless fuming liquid with a pungent odor. It is soluble in cold water and decomposed by hot water to form hydrochloric acid with the evolution of heat. It is corrosive to metals and tissue.,,Cl[Sn](Cl)(Cl)Cl,
+[N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],NCc1ccc(S(N)(=O)=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TYMRLRRVMHJFTF-UHFFFAOYSA-N,3998.0,This molecule is an aromatic amine.,CHEMBL419,,
+[C][C][C][C][Branch1][S][C][C][C][C][C][Branch1][C][N][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][#C][N],CC1CC(CC2CCC(N)C(C)C2)CCC1N,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,IGSBHTZEJMPDSZ-UHFFFAOYSA-N,,,CHEMBL3189048,,
+[C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O],CC(O)(P(=O)([O-])O)P(=O)([O-])O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DBVJJBKOTRCVKF-UHFFFAOYSA-L,5053503.0,This molecule is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is a conjugate base of an etidronic acid.,,CC(O)(P(=O)([O-])O)P(=O)([O-])O,
+[O][=Si][=O],O=[Si]=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VYPSYNLAJGMNEJ-UHFFFAOYSA-N,24261.0,"This molecule is another name for the chemical compound composed of silicon and oxygen with the chemical formula SiO2, or silicon dioxide. There are many forms of silica. All silica forms are identical in chemical composition, but have different atom arrangements. This molecule compounds can be divided into two groups, crystalline (or c-silica) and amorphous silica (a-silica or non-crystalline silica). c-This molecule compounds have structures with repeating patterns of silicon and oxygen. a-This molecule chemical structures are more randomly linked when compared to c-silica. All forms of silica are odorless solids composed of silicon and oxygen atoms. This molecule particles become suspended in air and form non-explosive dusts. This molecule may combine with other metallic elements and oxides to form silicates.",,O=[Si]=O,
+[C][O][Si][Branch1][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CO[Si](C)(OC)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CVQVSVBUMVSJES-UHFFFAOYSA-N,,,CHEMBL3185862,,
+[C][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][Cl][C][=C][Ring1][O],Cc1ccc(S(=O)(=O)[N-]Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RVUJJZCNKLABMP-UHFFFAOYSA-N,3393610.0,This molecule is an organic nitrogen anion. It is a conjugate base of a N-chlorotoluene-p-sulfonamide.,,Cc1ccc(S(=O)(=O)[N-]Cl)cc1,
+[O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[O-]c1ccccc1-c1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,LLEMOWNGBBNAJR-UHFFFAOYSA-M,,,,[O-]c1ccccc1-c1ccccc1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][Ring1][=Branch2],O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,0.0,,1.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,AVCSMMMOCOTIHF-UHFFFAOYSA-N,11764.0,"This molecule appears as yellow crystals. (NTP, 1992)",CHEMBL167529,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][#Branch2][=C][Ring1][P][O],O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FCQJEPASRCXVCB-UHFFFAOYSA-N,10226.0,"This molecule is a naphthalenesulfonic acid that is naphthalene-2-sulfonic acid substituted by nitro groups at positions 5 and 7 as well as a hydroxy group at position 8. The disodium salt is the biological stain 'naphthol yellow S'. It has a role as a histological dye. It is a member of naphthols, a naphthalenesulfonic acid and a C-nitro compound. It is a conjugate acid of a flavianate.",CHEMBL1461018,,276690.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N],O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,ULALSFRIGPMWRS-UHFFFAOYSA-N,11818.0,"This molecule is a beige powder. (NTP, 1992)",CHEMBL163970,,98528.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=N][Ring1][=Branch2],O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,ZUTCJXFCHHDFJS-UHFFFAOYSA-N,11803.0,"Yellowish white needles or light yellow fluffy solid. (NTP, 1992)",CHEMBL167316,,98612.0
+[N][C][=C][C][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][#C][Cl],Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,1.0,,IBOFVQJTBBUKMU-UHFFFAOYSA-N,7543.0,"This molecule is a synthetic chemical used primarily to make polyurethane products. Pure This molecule is a colorless, crystalline solid, but the commonly used form is usually yellow, tan, or brown pellets. It has no smell or taste. Examples of these products include gears, gaskets, sport boots, roller skate wheels, shoe soles, rolls and belt drives in cameras, computers and copy machines, wheels and pulleys for escalators and elevators, components in home appliances, and various military applications. It is also used as a coating in chemical reactions to ""set"" glues, plastics, and adhesives. Because plastics have many uses, This molecule is widely used. Other names for This molecule include 4,4'-methylenebis(2-chloroaniline), methylene-bis-ortho-chloro-aniline, bis-amine, DACPM, MCA, and MOCA.",CHEMBL82846,,
+[C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O],CCCCOC(=O)[C@H](C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MRABAEUHTLLEML-LURJTMIESA-N,6999977.0,"cid is 6999977,compound_name is Propanoic acid, 2-hydroxy-, butyl ester, (2S)-,cid_paras is 6999977,Molecular_Weight is 146.18,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 146.094294304,Monoisotopic_Mass is 146.094294304,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 101,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3183988,CCCCOC(=O)C(C)O,
+[C][C][C][O][C][=Branch1][C][=O][C][C],CCCOC(=O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MCSINKKTEDDPNK-UHFFFAOYSA-N,7803.0,"This molecule is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It is functionally related to a propan-1-ol., This molecule is a natural product found in Tagetes minuta, Carica papaya, and Solanum lycopersicum with data available.",CHEMBL3185284,,
+[C][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][O][C][C][C][O],CC(COC(C)(C)C)OCCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OYBCJPZUEMNMGD-UHFFFAOYSA-N,,,CHEMBL3183218,,
+[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,MVGSNCBCUWPVDA-MFOYZWKCSA-N,5472495.0,"This molecule is a sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an apoptosis inducer. It is a sulfone, a monocarboxylic acid and an organofluorine compound. It is functionally related to a sulindac.",CHEMBL488025,,
+[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][Cl][O][C@H1][Branch1][Ring1][C][Cl][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][Cl],OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BAQAVOSOZGMPRM-QBMZZYIRSA-N,71485.0,"This molecule is a disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent. It is a disaccharide derivative and an organochlorine compound.",CHEMBL3185084,,
+[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][NH2+1][C][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.O=C([O-])c1ccccc1,0.0,,0.0,,,,,,,,1.0,,GCKZANITAMOIAR-FKSGJERMSA-N,,,,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C([NH2+]C)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2.O=C([O-])c1ccccc1,
+[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0.0,0.0,0.0,,,0.0,,,,,,,VGKDLMBJGBXTGI-SJCJKPOMSA-N,68617.0,"This molecule is a selective serotonin reuptake inhibitor (SSRI) used in the therapy of depression, anxiety disorders and obsessive-compulsive disorder. This molecule therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL809,,
+[O][=C][Branch2][=Branch1][N][N][C][=C][C][=C][Branch2][Branch1][Branch1][/C][=C][/C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=C][O][C][=C][Ring2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch2][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=C][O],O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,NNHYHQPZMITHQP-AATRIKPKSA-N,,,CHEMBL1092086,,218598.0
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C],CCOP(=S)(OCC)SCSC(C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,XLNZEKHULJKQBA-UHFFFAOYSA-N,25670.0,"This molecule is a clear, colorless to pale yellow liquid. Used as a soil insecticide. (EPA, 1998)",CHEMBL1406292,,
+[C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,KSNNEUZOAFRTDS-UHFFFAOYSA-N,3407.0,This molecule is a member of benzamides.,CHEMBL1697837,,
+[C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,PWRPUAKXMQAFCJ-UHFFFAOYSA-N,16106.0,This molecule is an organic molecular entity.,CHEMBL340801,,75751.0
+[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,HTJXMOGUGMSZOG-UHFFFAOYSA-N,5469.0,This molecule is a member of benzothiazoles.,CHEMBL274239,,
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][C@@H1][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,RGVPOXRFEPSFGH-AWEZNQCLSA-N,65772.0,This molecule is a member of isoquinolines.,CHEMBL174984,,
+[O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C],O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UEJJHQNACJXSKW-UHFFFAOYSA-N,5426.0,"This molecule appears as needles or white powder. (NTP, 1992)",CHEMBL468,,
+[C][C][C][C][O][C][C][O][C][C][O],CCCCOCCOCCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OAYXUHPQHDHDDZ-UHFFFAOYSA-N,8177.0,"This molecule is a colorless liquid with a mild pleasant odor. Mixes with water. (USCG, 1999)",CHEMBL1904721,,
+[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O],O=C(O)/C=C/C(=O)O,0.0,0.0,,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,VZCYOOQTPOCHFL-OWOJBTEDSA-N,444972.0,"This molecule appears as a colorless crystalline solid. The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Combustible, though may be difficult to ignite. Used to make paints and plastics, in food processing and preservation, and for other uses.",CHEMBL503160,,
+[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O],O=C(O)/C=C\C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VZCYOOQTPOCHFL-UPHRSURJSA-N,444266.0,This molecule is a colorless crystalline solid having a faint odor. It is combustible though it may take some effort to ignite. It is soluble in water. It is used to make other chemicals and for dyeing and finishing naturally occurring fibers.,CHEMBL539648,,
+[C][C][C][Branch1][C][C][=O],CCC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZWEHNKRNPOVVGH-UHFFFAOYSA-N,6569.0,"This molecule is a manufactured chemical but it is also present in the environment from natural sources. It is a colorless liquid with a sharp, sweet odor. It is also known as methyl ethyl ketone (MEK). This molecule is produced in large quantities. Nearly half of its use is in paints and other coatings because it will quickly evaporate into the air and it dissolves many substances. It is also used in glues and as a cleaning agent. This molecule occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts., This molecule appears as colorless fairly volatile liquid with a pleasant pungent odor. Flash point 20 °F. Vapors heavier than air. Does not react with water or many common materials. Stable in normal transportation. Irritates the nose, eyes, and throat. Combustion may produce toxic materials. Density 6.7 lb / gal. Used as a solvent, for making other chemicals, and for production of wax from petroleum., This molecule is a dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a dialkyl ketone, a methyl ketone, a volatile organic compound and a butanone., This molecule is used as a solvent. Acute (short-term) inhalation exposure to methyl ethyl ketone in humans results in irritation to the eyes, nose, and throat. Limited information is available on the chronic (long-term) effects of methyl ethyl ketone in humans. Chronic inhalation studies in animals have reported slight neurological, liver, kidney, and respiratory effects. No information is available on the developmental, reproductive, or carcinogenic effects of methyl ethyl ketone in humans. Developmental effects, including decreased fetal weight and fetal malformations, have been reported in mice and rats exposed to methyl ethyl ketone via inhalation and ingestion. EPA has classified methyl ethyl ketone as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available., This molecule occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia).",CHEMBL15849,,5783.0
+[C][C][C][C][=Branch1][C][=O][O],CCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FERIUCNNQQJTOY-UHFFFAOYSA-N,264.0,This molecule appears as a colorless liquid with a penetrating and unpleasant odor. Flash point 170 °F. Corrosive to metals and tissue. Density 8.0 lb /gal.,CHEMBL14227,,
+[C][C][C][C][=O],CCCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZTQSAGDEMFDKMZ-UHFFFAOYSA-N,261.0,"This molecule appears as a clear liquid with a pungent odor. Flash point 20 °F. Boiling point 75.7 °F (Hawley's). Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Coffea arabica, Parkia speciosa, and other organisms with data available.",CHEMBL1478334,,
+[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1][Branch1][C][C][C],CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,1.0,,0.0,VEMKTZHHVJILDY-UHFFFAOYSA-N,5053.0,This molecule appears as colorless crystals or waxy solid. Insoluble in water. Used as an insecticide.,CHEMBL1879822,,
+[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][#C][Branch1][C][C][O],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,,0.0,0.0,ULGZDMOVFRHVEP-RWJQBGPGSA-N,12560.0,"This molecule is an oral macrolide antibiotic that has been in common use since the 1950s. This molecule has been linked to rare instances of acute liver injury that are usually self-limited, but can result in severe injury and death.",CHEMBL532,,
+[C][C][C][=Branch1][C][=O][O][C],CCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RJUFJBKOKNCXHH-UHFFFAOYSA-N,11124.0,"This molecule appears as a clear colorless liquid. Flash point 28 °F. Density about the same as water. Vapors heavier than air. May irritate skin, eyes, and mucous membranes. Used for flavoring and as a solvent., This molecule is a carboxylic ester., This molecule is a natural product found in Coffea arabica, Actinidia chinensis, and other organisms with data available.",CHEMBL3183973,,
+[C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N],c1cc(-c2ccncc2)ccn1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MWVTWFVJZLCBMC-UHFFFAOYSA-N,11107.0,These molecules is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'.,CHEMBL1374568,,254571.0
+[C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring1][#C],C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HMMGMWAXVFQUOA-UHFFFAOYSA-N,11169.0,This molecule is a cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. It is an organosilicon compound and a cyclosiloxane. It derives from a hydride of a cyclotetrasiloxane.,CHEMBL1869229,,
+[C][N][=C][=S],CN=C=S,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LGDSHSYDSCRFAB-UHFFFAOYSA-N,11167.0,"This molecule appears as a colorless liquid with a sharp odor. Lethal by inhalation of even small quantities of vapor. Does not have odor warning characteristics at low concentrations. Do not rely on the sense of smell to warn about the presence of vapors. Denser than water. May cause tearing and irritate the eyes, skin, nose and throat.",CHEMBL396000,,
+[C][C][Branch1][C][C][=C][C][O],CC(C)=CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ASUAYTHWZCLXAN-UHFFFAOYSA-N,11173.0,This molecule is an alkenyl alcohol and a member of prenols.,CHEMBL3184952,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C],COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,VEENJGZXVHKXNB-VOTSOKGWSA-N,5371560.0,"This molecule appears as a yellow to brown liquid with a mild ester odor. Used to control sucking, boring, and chewing pests on rice, cotton, coffee, apples, and other crops. Effective on ornamentals, trees, and shrubs for aphids, leaf hoppers, and scale insects. (EPA, 1998)",CHEMBL1876467,,
+[Cl][C][C][O][C][O][C][C][Cl],ClCCOCOCCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NLXGURFLBLRZRO-UHFFFAOYSA-N,8147.0,"This molecule appears as a colorless liquid. Boiling point 217.5 °C, Flash point 230 °F. Density 1.23 g / cm3. May be toxic by ingestion or inhalation. Severely irritates skin, eyes, and mucous membranes. Used as a solvent.",CHEMBL1893366,,
+[C][C][Branch1][C][C][=C][Cl],CC(C)=CCl,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,KWISWUFGPUHDRY-UHFFFAOYSA-N,10555.0,"This molecule is a clear dark yellow to pale orange liquid. (NTP, 1992)",CHEMBL160508,,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2][=C][Ring1][P][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring2][Ring1][=C],O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,0.0,,1.0,,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,VOCYGZAHYQXJOF-UHFFFAOYSA-N,5360487.0,"This molecule is a dark blue to black powder. (NTP, 1992)",CHEMBL3188093,,
+[O][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,0.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,1.0,KUCQYCKVKVOKAY-CTYIDZIISA-N,,,CHEMBL1450,,
+[O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N],Oc1ccc(-c2ccccc2)c(Cl)c1,1.0,0.0,,0.0,1.0,,0.0,1.0,0.0,0.0,1.0,,MXORDJXBRHNWBE-UHFFFAOYSA-N,79688.0,This molecule is a member of biphenyls and an organochlorine compound.,CHEMBL3187101,,
+[O][=C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][Ring1][P],O=C1CCCCCCCCCCC(=O)OCCO1,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GJJSUPSPZIZYPM-UHFFFAOYSA-N,,,CHEMBL3186723,,
+[O][=PH1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],O=[PH]1Oc2ccccc2-c2ccccc21,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VBQRUYIOTHNGOP-UHFFFAOYSA-N,,,,O=[PH]1Oc2ccccc2-c2ccccc21,
+[O][=N+1][Branch1][C][O-1][C][Branch1][C][Br][C][O][C][O][C][Ring1][#Branch1],O=[N+]([O-])C1(Br)COCOC1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,XVBRCOKDZVQYAY-UHFFFAOYSA-N,1807.0,"This molecule is an organobromide that is a nitrobromo derivative of dioxane. It is used as a stabilizer, surfacant, bactericide, and a preservative in immunology and cosmetics. It is corrosive to metals. This molecule has been used in cosmetics since the mid-1970s as preservative for shampoos and foam baths.",CHEMBL3185787,,
+[C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SNPPWIUOZRMYNY-UHFFFAOYSA-N,444.0,"This molecule is an aminoketone antidepressant that is widely used in therapy of depression and smoking cessation. This molecule therapy can be associated with transient, usually asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.",CHEMBL894,,
+[C][C][#C][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C][C@H1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O][C][C@H1][Ring1][N][C][C@H1][Ring1][#C][O],CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,HIFJCPQKFCZDDL-SGSAMSKHSA-N,,,,CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21,
+[C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][Ring1][=C],CC(C)Cn1cnc2c(N)nc3ccccc3c21,0.0,0.0,1.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,DOUYETYNHWVLEO-UHFFFAOYSA-N,57469.0,"This molecule is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.",CHEMBL1282,,
+[C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C],CN(C)CCCN(C)CCCN(C)C,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKCNNQDRNPQEFU-UHFFFAOYSA-N,,,CHEMBL3183623,,
+[N][C][C][C][O][C][C][O][C][C][O][C][C][C][N],NCCCOCCOCCOCCCN,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,JCEZOHLWDIONSP-UHFFFAOYSA-N,,,CHEMBL3187499,,
+[N][#C][S][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],N#CSc1ccc(N)c([N+](=O)[O-])c1,0.0,0.0,,,0.0,0.0,,,0.0,,1.0,0.0,QUWHIBBGKKRYFW-UHFFFAOYSA-N,,,CHEMBL3183259,,
+[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch2][Branch2][=Branch1][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch2][=Branch1][=C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Branch1][Ring2][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][Branch2][Ring1][N][O][C][C@H1][C][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Ring2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][=Branch1][=N][O],CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])C[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OC4C(C(=O)[O-])O[C@@H](OC5[C@H]6CO[C@H](O6)[C@H](NS(=O)(=O)[O-])[C@H]5O)[C@H](O)[C@H]4O)[C@H](NC(C)=O)[C@H]3C)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,PYAHGCWYQOISIP-OXDKKKEHSA-J,,,,CC(=O)NC1C(OC2C(C(=O)[O-])OC(OC3C4COC(O4)C(NS(=O)(=O)[O-])C3O)C(O)C2O)OC(CO)C(OC2CC(C(=O)[O-])C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)[O-])=CC(O)C4O)C(O)C3NC(C)=O)C(O)C2O)C1C,
+[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][O][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12,1.0,1.0,,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,NSBRKSWSLRQPJW-WWLNLUSPSA-N,6975516.0,"cid is 6975516,compound_name is Quinine ethylcarbonate,cid_paras is 6975516,Molecular_Weight is 396.5,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 396.20490738,Monoisotopic_Mass is 396.20490738,Topological_Polar_Surface_Area is 60.9,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 585,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3138665,,
+[C][C][Branch1][C][C][=C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1,,,,,,,,0.0,,0.0,,,RGZSQWQPBWRIAQ-LSDHHAIUSA-N,1549992.0,This molecule is a sesquiterpenoid.,CHEMBL1171719,,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N],O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,1.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,AFHJQYHRLPMKHU-OSYMLPPYSA-N,12305761.0,"This molecule is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.",CHEMBL2103763,,359259.0
+[C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(N)Cc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GIKNHHRFLCDOEU-UHFFFAOYSA-N,3651.0,This molecule is a member of amphetamines.,CHEMBL1546,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0.0,0.0,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,RGCKGOZRHPZPFP-UHFFFAOYSA-N,6293.0,"These molecules is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite.",CHEMBL55814,,27381.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],COc1cc(OC)cc(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LKUDPHPHKOZXCD-UHFFFAOYSA-N,69301.0,"This molecule is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.",CHEMBL1605492,,
+[C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,USSIQXCVUWKGNF-UHFFFAOYSA-N,4095.0,"This molecule is a synthetic opioid which is used widely as an analgesic as well as maintenance therapy for persons with opioid dependency. Patients on chronic methadone therapy for opioid dependency often have underlying chronic viral hepatitis, but methadone itself has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL651,,
+[C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C],Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RMMXTBMQSGEXHJ-UHFFFAOYSA-N,6009.0,"Small colorless crystals or white crystalline powder. Aqueous solution slightly alkaline to litmus. pH (5% water solution) 7.5-9. Odorless. Slightly bitter taste. (NTP, 1992)",CHEMBL288470,,
+[C][N][Branch1][C][C][C][C][O],CN(C)CCO,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,UEEJHVSXFDXPFK-UHFFFAOYSA-N,7902.0,This molecule appears as a clear colorless liquid with a fishlike odor. Flash point 105 °F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used to make other chemicals.,CHEMBL1135,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLTDJTHDQAWBAV-UHFFFAOYSA-N,949.0,"This molecule appears as a yellow to brown colored oily liquid with a fishlike odor. Less dense than water and insoluble in water. Flash point 150 °F. Toxic by ingestion, inhalation, and skin absorption. Used to make dyes and as a solvent., These molecules is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline., This molecule is used as an intermediate in the manufacture of dyes and other substances. Acute (short-term) inhalation exposure to N,N-dimethylaniline has resulted in effects on the central nervous system (CNS) and circulatory system, with headache, cyanosis, and dizziness in humans. Effects on the blood have been reported in exposed workers. Chronic (long-term) inhalation exposure of animals resulted in effects on the CNS, blood, and liver. No information is available on the reproductive, developmental, or carcinogenic effects of N,N-dimethylaniline in humans. In a National Toxicology Program (NTP) study of rats and mice exposed via gavage, increased incidences of tumors of the spleen and forestomach were observed. EPA has not classified N,N-dimethylaniline for potential carcinogenicity.",CHEMBL371654,,
+[C][As][Branch1][C][C][=Branch1][C][=O][O],C[As](C)(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,OGGXGZAMXPVRFZ-UHFFFAOYSA-N,2513.0,"This molecule appears as a colorless, odorless crystalline solid. Melting point 195-196 °C. Toxic by ingestion and irritating to skin and eyes.",CHEMBL1231644,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],CC1(C)C(=O)NC(=O)NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LAOZSCRCYVBSJA-UHFFFAOYSA-N,,,CHEMBL15771,,
+[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,WXNRYSGJLQFHBR-UHFFFAOYSA-N,,,CHEMBL3185091,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][C][Ring1][Branch2][Ring1][Branch1],C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YSAZPIOUAPMLDG-UHFFFAOYSA-N,,,CHEMBL3188646,,
+[O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,,ZVIDYKRNLNAXFT-UHFFFAOYSA-N,17533.0,"This molecule is a organochlorine compound that is 4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has a role as a xenobiotic metabolite. It is a primary alcohol and a member of monochlorobenzenes. It is functionally related to a 4,4'-dichlorodiphenylmethane.",CHEMBL3182945,,
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl],CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,VDANGULDQQJODZ-UHFFFAOYSA-N,8612.0,"This molecule is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It is a benzoate ester and a member of monochlorobenzenes. It is functionally related to a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid.",CHEMBL1179047,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CCN(CC)C(=O)c1ccc(O)c(OC)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BQJODPIMMWWMFC-UHFFFAOYSA-N,9363.0,"This molecule is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes.",CHEMBL1229908,,
+[C][C][N][C][C][N][Ring1][=Branch1].[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O],C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,HZEQBCVBILBTEP-ZFINNJDLSA-N,5284555.0,This molecule is a steroid sulfate and a piperazinium salt. It is functionally related to an estrone.,CHEMBL1200980,,
+[C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C],CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,,0.0,RSEPBGGWRJCQGY-RBRWEJTLSA-N,13791.0,This molecule is a steroid ester.,CHEMBL1511,,
+[C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ALIVXCSEERJYHU-UHFFFAOYSA-N,3395.0,This molecule is an organic molecular entity.,CHEMBL3183067,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C],CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,,0.0,RFWTZQAOOLFXAY-BZDYCCQFSA-N,21070.0,This molecule is a steroid ester.,CHEMBL1697792,,
+[C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][#C][Ring1][O],CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,,JQIYNMYZKRGDFK-RUFWAXPRSA-N,8225.0,This molecule is a steroid ester.,CHEMBL1697791,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JTVPZMFULRWINT-UHFFFAOYSA-N,5467.0,This molecule is a member of benzamides.,CHEMBL84158,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],FC(F)(F)c1ccccc1-n1ccnc1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZBWBNCQUTXYEL-UHFFFAOYSA-N,1359.0,This molecule is a member of imidazoles.,CHEMBL277525,,5762.0
+[N][#C][C][Branch1][Ring1][C][#N][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,YZOFLYUAQDJWKV-UHFFFAOYSA-N,2061.0,This molecule is a benzenetriol.,CHEMBL310798,,42558.0
+[N][#C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],N#CC(C#N)=Cc1ccc(O)c(O)c1,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,VTJXFTPMFYAJJU-UHFFFAOYSA-N,2052.0,This molecule is a member of catechols.,CHEMBL76904,,42591.0
+[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,,,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,UZUFPBIDKMEQEQ-UHFFFAOYSA-N,67821.0,"These molecules is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It is functionally related to a nonanoic acid.",CHEMBL426404,,
+[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PXUULQAPEKKVAH-UHFFFAOYSA-N,67542.0,This molecule is a monocarboxylic acid that is perfluorinated hexanoic acid. It has a role as an environmental contaminant and a xenobiotic. It is functionally related to a hexanoic acid.,CHEMBL3183213,,
+[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PCIUEQPBYFRTEM-UHFFFAOYSA-N,9555.0,"This molecule is a liquid. (NTP, 1992)",CHEMBL1885037,,
+[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,SNGREZUHAYWORS-UHFFFAOYSA-N,9554.0,"This molecule is a fluoroalkanoic acid that is perfluorinated octanoic acid. It has a role as an environmental contaminant, a xenobiotic, a carcinogenic agent, a surfactant and an endocrine disruptor. It is functionally related to a perfluorooctane and an octanoic acid.",CHEMBL172988,,
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,YFSUTJLHUFNCNZ-UHFFFAOYSA-N,74483.0,"These molecules are stable, synthetic chemicals. These molecules are unique because they repel oil, grease, and water. The two perfluoroalkyls made in the largest amounts in the U.S. are perflurooctanoic acid (PFOA) and perfluorooctane sulfonic acid (PFOS). These molecules have been used in surface protection products such as carpet and clothing treatments and coating for paper and cardboard packaging. They have also been used in fire-fighting foams.",CHEMBL1876554,,
+[C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][Ring1][S],COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JUKPWJGBANNWMW-VWBFHTRKSA-N,443872.0,"This molecule is an aldosterone receptor antagonist and potassium-sparing diuretic used in the therapy of hypertension. This molecule therapy has been associated with transient elevations in serum aminotransferase levels, but has yet to be linked to cases of clinically apparent drug induced liver disease.",CHEMBL1095097,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FAXGPCHRFPCXOO-LXTPJMTPSA-N,5478883.0,This molecule is a pentapeptide isolated from Streptomyces testaceus. It is a potent inhibitor of aspartyl proteases. It has a role as a bacterial metabolite and an EC 3.4.23.* (aspartic endopeptidase) inhibitor. It is a pentapeptide and a secondary carboxamide. It is a conjugate acid of a pepstatin A(1-).,CHEMBL296588,,25212.0
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CN(C)CCc1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KUBCEEMXQZUPDQ-UHFFFAOYSA-N,68313.0,This molecule is a phenethylamine alkaloid. It has a role as a human metabolite and a mouse metabolite.,CHEMBL505789,,
+[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O],CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,NGHVIOIJCVXTGV-ALEPSDHESA-N,11082.0,"This molecule is a penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It is functionally related to a penicillanic acid. It is a conjugate base of a 6-aminopenicillanate. It is a tautomer of a This molecule zwitterion.",CHEMBL1236749,,
+[C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][O][C][C][O][Ring1][=C],c1cc2c(c(N3CCNCC3)c1)OCCO2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WVLHGCRWEHCIOT-UHFFFAOYSA-N,65853.0,This molecule has been used in trials studying the treatment of Schizophrenia and Cognitive Impairment.,CHEMBL282614,,
+[C][C][Branch2][Ring1][N][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring2][Ring1][#C],CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,0.0,0.0,0.0,1.0,,0.0,,,,0.0,,0.0,HTGCJAAPDHZCHL-UHFFFAOYSA-N,65909.0,This molecule is a member of benzimidazoles.,CHEMBL1474352,,279990.0
+[C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C],CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,0.0,0.0,1.0,1.0,,0.0,,1.0,1.0,,1.0,,NFHRQQKPEBFUJK-HSZRJFAPSA-N,443375.0,"This molecule is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.",CHEMBL9506,,2035.0
+[O][=C][NH1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][N][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring2][Ring1][=Branch2][=O],O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WZMQMKNCWDCCMT-UHFFFAOYSA-N,208953.0,This molecule has been investigated for the treatment of Visual Acuity.,CHEMBL19892,,
+[C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][Branch1][#Branch1][C][C][N][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][=Branch2],COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,FQXXSQDCDRQNQE-VMDGZTHMSA-N,5324289.0,This molecule is a morphinane alkaloid and an organic heteropentacyclic compound. It is functionally related to an oripavine. It is a conjugate base of a thebaine(1+).,CHEMBL403893,,160666.0
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,ZJIJAJXFLBMLCK-UHFFFAOYSA-N,9639.0,"This molecule is a fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane.",CHEMBL1200607,,
+[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][Cl][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][C],Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,0.0,,0.0,1.0,,0.0,,,0.0,,1.0,,HYVWIQDYBVKITD-UHFFFAOYSA-N,12898.0,"This molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It is functionally related to a sulfamide.",CHEMBL3189057,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2],CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GRDXCFKBQWDAJH-UHFFFAOYSA-N,8481.0,This molecule has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.,CHEMBL3185390,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],Cc1ccc([N+](=O)[O-])cc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,LLYXJBROWQDVMI-UHFFFAOYSA-N,8491.0,"This molecule is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene.",CHEMBL3184617,,
+[C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][O][C],COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,HMCCXLBXIJMERM-UHFFFAOYSA-N,135449328.0,This molecule is an aryl sulfide.,CHEMBL1080983,,
+[C][C][Branch1][C][C][C@@][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring2][=Branch2][=O],CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,DEQITUUQPICUMR-HJPBWRTMSA-N,107715.0,This molecule is ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has a role as an adrenergic antagonist and a vasodilator agent. It is functionally related to an ergocristine. It derives from a hydride of an ergotaman.,CHEMBL601773,,
+[C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P],C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,1.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,WVVSZNPYNCNODU-XTQGRXLLSA-N,443884.0,"This molecule is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.",CHEMBL119443,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P],CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,BKRGVLQUQGGVSM-KDOFPFPSSA-N,,,CHEMBL1489822,,
+[C][=C][C][N][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][C][Ring1][O],C=CCN1CCc2nc(N)sc2CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DHSSDEDRBUKTQY-UHFFFAOYSA-N,5374.0,This molecule is an azepine.,CHEMBL279085,,7557.0
+[C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,PGZRDDYTKFZSFR-ONTIZHBOSA-N,105104.0,"This molecule is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide.",CHEMBL440765,,5404.0
+[C][N][C][C@@H1][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][Ring2][Ring1][Branch2],CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JLVHTNZNKOSCNB-YSVLISHTSA-N,68848.0,"This molecule is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.",CHEMBL12314,,4053.0
+[C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S].[C][I],C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CI,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,DNRDQDFJZUHVNJ-STHHAXOLSA-N,,,CHEMBL3186613,,
+[C][C][Branch1][C][C][Branch1][C][C][N][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],CC(C)(C)NSc1nc2ccccc2s1,0.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,1.0,1.0,0.0,IUJLOAKJZQBENM-UHFFFAOYSA-N,,,CHEMBL3182037,,
+[C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O],C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,0.0,0.0,0.0,,,0.0,,,0.0,1.0,,,ZCVAOQKBXKSDMS-UHFFFAOYSA-N,11442.0,"This molecule appears as a clear amber-colored viscous liquid. Insoluble and denser than water. Toxic by ingestion, inhalation, and skin absorption. A synthetic household insecticide that kills flies, mosquitoes, garden insects, etc.",CHEMBL1872535,,
+[C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1],CC1=CC(=O)CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IITQJMYAYSNIMI-UHFFFAOYSA-N,14511.0,"This molecule is a cyclic olefin., This molecule is a natural product found in Mentha pulegium and Nicotiana tabacum with data available.",CHEMBL3139347,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)c1ccccc1C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OKIRBHVFJGXOIS-UHFFFAOYSA-N,,,CHEMBL3188905,,
+[O][=C][=N][C][C][C][C][Branch1][#C][C][C][C][C][C][Branch1][Ring2][N][=C][=O][C][C][Ring1][=Branch2][C][C][Ring1][S],O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KORSJDCBLAPZEQ-UHFFFAOYSA-N,21202.0,"This molecule is a clear, colorless to light-yellow liquid. (NIOSH, 2022)",CHEMBL1878565,,
+[C][C][C][C][O][C][C][Branch1][C][C][O],CCCCOCC(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,RWNUSVWFHDHRCJ-UHFFFAOYSA-N,21210.0,This molecule is a natural product found in Cedronella canariensis with data available.,CHEMBL1903014,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C=C(C)C(=O)OCC[N+](C)(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,USFMMZYROHDWPJ-UHFFFAOYSA-N,,,CHEMBL3305914,,
+[C][=C][C][=C][S][C][Branch2][Ring1][Branch1][S][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,CMAUJSNXENPPOF-UHFFFAOYSA-N,,,CHEMBL3186869,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C],CC(C)C(=O)OCC(C)(C)C(O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DAFHKNAQFPVRKR-UHFFFAOYSA-N,6490.0,"This molecule is a colorless liquid with a mild characteristic odor. Floats on water. (USCG, 1999)",CHEMBL3184970,,
+[C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Cc1cccc(Cl)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OSOUNOBYRMOXQQ-UHFFFAOYSA-N,7931.0,"This molecule is a colorless liquid. Specific gravity 1.072. Denser than water, thus sinks in water. Flash point less than 141 °F. Vapors irritating and narcotic in high concentrations. Used as solvents and as an intermediate for making other chemicals and dyes.",CHEMBL1797289,,
+[C][=C][C][C][C][=C][C][C][C][=C][C][C][Ring1][N],C1=CCCC=CCCC=CCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOLLIQAKMYWTBR-UHFFFAOYSA-N,12668.0,This molecule appears as a colorless liquid. Toxic by skin absorption and ingestion and irritating to skin and eyes. Used to make other chemicals.,,C1=CCCC=CCCC=CCC1,
+[C][=C][Branch1][C][C][C][#N],C=C(C)C#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GYCMBHHDWRMZGG-UHFFFAOYSA-N,31368.0,"This molecule appears as a clear colorless liquid. Less dense than water. Flash point 55 °F. Boiling point 195 °F. Very be toxic by ingestion, inhalation and skin absorption. Used to make plastics and coatings.",CHEMBL1529759,,294181.0
+[C][O][P][Branch1][C][N][=Branch1][C][=O][S][C],COP(N)(=O)SC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NNKVPIKMPCQWCG-UHFFFAOYSA-N,4096.0,"This molecule is a crystalline solid, technical product is off-white with a pungent odor. Used as an insecticide on a number of vegetables and on cotton. (EPA, 1998)",CHEMBL504888,,
+[C][C][C][C][S][P][=Branch1][C][=O][Branch1][=Branch1][S][C][C][C][C][S][C][C][C][C],CCCCSP(=O)(SCCCC)SCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZOKXUAHZSKEQSS-UHFFFAOYSA-N,5125.0,This molecule is a colorless to pale yellow liquid with a skunk-like odor; it is used only as a defoliant (a chemical that removes leaves) for cotton plants. Removing the leaves keeps certain pests that may be found on the leaves from damaging the cotton before it is picked.,CHEMBL1901047,,
+[C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C],COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ZQEIXNIJLIKNTD-UHFFFAOYSA-N,42586.0,"This molecule is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester., This molecule is a natural product found in Ganoderma lucidum with data available., This molecule is a systemic agricultural fungicide belonging to the family of Depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually I-amino and I-hydroxy acids), commonly but not necessarily regularly alternating.",CHEMBL105809,,
+[C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1],C[N+]1(C)CCCCC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NNCAWEWCFVZOGF-UHFFFAOYSA-N,18743.0,"This molecule is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.",CHEMBL2220867,,
+[C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][Branch1][C][=C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=Branch1],Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,AXRCEOKUDYDWLF-UHFFFAOYSA-N,176167.0,This molecule is a member of indoles and a member of maleimides.,CHEMBL300138,,
+[O][=C][Branch1][#Branch2][N][O][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F],O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,SUDAHWBOROXANE-SECBINFHSA-N,9826528.0,"This molecule is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and an antineoplastic agent. It is a hydroxamic acid ester, a secondary amino compound, a member of monofluorobenzenes, an organoiodine compound, a member of propane-1,2-diols and a difluorobenzene.",CHEMBL507361,,
+[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1],O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,1.0,MWQCHHACWWAQLJ-UHFFFAOYSA-N,4890.0,This molecule is a benzodiazepine.,CHEMBL969,,
+[N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KHCZSJXTDDHLGJ-UHFFFAOYSA-N,,,CHEMBL1904605,,
+[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O],CCOC(=O)CCC(C)=O,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GMEONFUTDYJSNV-UHFFFAOYSA-N,10883.0,This molecule is an oxo carboxylic acid.,CHEMBL3182933,,
+[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OIGNJSKKLXVSLS-VWUMJDOOSA-N,5755.0,"This molecule is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a C21-steroid. It is functionally related to a Delta(1)-progesterone.",CHEMBL131,,
+[C][C@][C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XOFYZVNMUHMLCC-ZPOLXVRWSA-N,5865.0,"This molecule is an odorless white crystalline powder. (NTP, 1992)",CHEMBL635,,
+[C][N][C][=Branch1][C][=O][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],CNC(=O)CSP(=O)(OC)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PZXOQEXFMJCDPG-UHFFFAOYSA-N,14210.0,"This molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a N-methyl-2-sulfanylacetamide.",CHEMBL2270068,,
+[C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,DBABZHXKTCFAPX-UHFFFAOYSA-N,4911.0,"This molecule appears as odorless white or almost white crystalline powder. Slightly bitter taste; pleasant aftertaste. (NTP, 1992)",CHEMBL897,,
+[C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][C][C@@H1][Branch1][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N],C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,0.0,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,,0.0,0.0,QEBNYNLSCGVZOH-NFAWXSAZSA-N,9855795.0,"This molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.",CHEMBL3186909,,
+[C][=C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][C][C],C=CC(C)=CCC=C(C)C,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,IHPKGUQCSIINRJ-UHFFFAOYSA-N,18756.0,"This molecule is a natural product found in Eupatorium cannabinum, Curcuma amada, and other organisms with data available.",CHEMBL3187449,,
+[C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][Branch1][C][C][C][Ring1][=N],C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,WTOYNNBCKUYIKC-JMSVASOKSA-N,1268142.0,"This molecule is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound.",CHEMBL446299,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CCOC(=O)CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,PPXUHEORWJQRHJ-UHFFFAOYSA-N,7945.0,"This molecule appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes., This molecule is the fatty acid ethyl ester of isovaleric acid. It has a role as a metabolite. It is a fatty acid ethyl ester and an olefinic compound. It is functionally related to an isovaleric acid., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Hippophae rhamnoides, Thymus camphoratus, and other organisms with data available.",CHEMBL3183097,,
+[C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][=N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SWZDQOUHBYYPJD-UHFFFAOYSA-N,7624.0,"This molecule is a tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore.",CHEMBL3183789,,
+[C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Branch1][C][C][O][Ring1][=Branch1],CC1=CCCC(C)(C)C12CCC(C)O2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,GYUZHTWCNKINPY-UHFFFAOYSA-N,61953.0,"This molecule is a norisoprenoid with forumula C13H22O that is a flavour component found in various essential oils such as raspberry oil and passion fruit oil. It has a role as a fragrance, a flavouring agent and a volatile oil component. It is an oxaspiro compound, a volatile organic compound, a norisoprenoid and an olefinic compound.",CHEMBL3185445,,
+[C][=C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=N][O][C][C][C][O][Ring1][Ring1],c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,0.0,,0.0,,,0.0,,1.0,,1.0,,0.0,IGZBSJAMZHNHKE-UHFFFAOYSA-N,,,CHEMBL3183477,,
+[C][C][Branch1][Ring1][C][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=N][=O],CC1(CO)CN(c2ccccc2)NC1=O,0.0,0.0,1.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,DSVIHYOAKPVFEH-UHFFFAOYSA-N,,,CHEMBL3187087,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C],C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LRZPQLZONWIQOJ-UHFFFAOYSA-N,,,CHEMBL3183977,,
+[C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VHOMAPWVLKRQAZ-UHFFFAOYSA-N,31219.0,This molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.,CHEMBL3185609,,
+[C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],Cc1cccc(Nc2ccccc2)c1,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TWPMMLHBHPYSMT-UHFFFAOYSA-N,,,CHEMBL1339734,,245595.0
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][Branch1][C][O][C][Cl],O=S(=O)([O-])CC(O)CCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DDLBHIIDBLGOTE-UHFFFAOYSA-M,,,,O=S(=O)([O-])CC(O)CCl,
+[C][=C][C][O][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][O][C][C][=C],C=CCOCC(CC)(CO)COCC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BDKDHWOPFRTWPP-UHFFFAOYSA-N,,,CHEMBL3184580,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],NS(=O)(=O)c1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JCCBZCMSYUSCFM-UHFFFAOYSA-N,,,CHEMBL367983,,
+[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][Sn][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C],CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C,0.0,0.0,,0.0,0.0,0.0,,1.0,0.0,1.0,0.0,0.0,FNOYRGNLNVKVJN-UHFFFAOYSA-L,,,,CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][O],CC(C)(C)C1CCCCC1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DLTWBMHADAJAAZ-UHFFFAOYSA-N,,,CHEMBL3184925,,
+[C][C][Branch1][C][C][C][P][=Branch1][C][=S][Branch1][C][S-1][C][C][Branch1][C][C][C],CC(C)CP(=S)([S-])CC(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,PTZADPBANVYSTR-UHFFFAOYSA-M,,,,CC(C)CP(=S)([S-])CC(C)C,
+[C][O][C][=C][C][=C][Branch2][#Branch1][Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N+1][Ring1][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Branch1][#C][O][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,1.0,0.0,0.0,,,0.0,,,0.0,,0.0,0.0,XXZSQOVSEBAPGS-UHFFFAOYSA-L,47320.0,This molecule is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.,CHEMBL1200527,,
+[C][C][O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][Ring1][=N][=O],CCOc1c(N2CCOCC2)cnn(C)c1=O,,,,,,,,0.0,,0.0,,,URJQOOISAKEBKW-UHFFFAOYSA-N,3221.0,This molecule is an organic molecular entity.,CHEMBL2103954,,
+[C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,SEBMTIQKRHYNIT-UHFFFAOYSA-N,19861.0,"This molecule is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.",CHEMBL946,,
+[C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O],CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,,,,,,,,0.0,,0.0,,,QQOBRRFOVWGIMD-OJAKKHQRSA-N,16574.0,"This molecule is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It is functionally related to a 6-azauridine.",CHEMBL515914,,
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GBXSMTUPTTWBMN-XIRDDKMYSA-N,5388962.0,This molecule is an angiotensin-converting enzyme (ACE) inhibitor widely used in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL578,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C)C(=O)Nc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BMLIZLVNXIYGCK-UHFFFAOYSA-N,8800.0,This molecule appears as white crystalline solid or white powder with a slight odor. Melting point 175 °C. Moderately toxic by ingestion. Used as an herbicide.,CHEMBL467623,,171017.0
+[C][C][=C][C][=C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][=O][C][=C][Ring1][N],Cc1ccc(S(=O)(=O)N=C=O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VLJQDHDVZJXNQL-UHFFFAOYSA-N,,,CHEMBL1879981,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],NC(=O)c1ccccc1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SKZKKFZAGNVIMN-UHFFFAOYSA-N,5147.0,"This molecule appears as odorless white or slightly pink crystals. Bitter taste, leaves a sensation of warmth on the tongue. pH (saturated aqueous solution at 82 °F) about 5. Sublimation begins at the melting point. (NTP, 1992)",CHEMBL27577,,
+[O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N].[O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N],O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,GTRCTFIFSLYKHF-JELCRSPPSA-N,,,,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,
+[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,,,,,,,,1.0,,,,,DOBMPNYZJYQDGZ-UHFFFAOYSA-N,54676038.0,"This molecule is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.",CHEMBL1466,,
+[O][=C][N][C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][O][Ring2][Ring1][C],O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FVNFBBAOMBJTST-UHFFFAOYSA-N,3344.0,This molecule is an azaspiro compound.,CHEMBL576127,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][N],CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,JUUFBMODXQKSTD-UHFFFAOYSA-N,53276.0,This molecule is an aminopyridine.,CHEMBL255044,,
+[C][C][Branch1][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,OEXHQOGQTVQTAT-UHFFFAOYSA-N,3746.0,This molecule is a tropane alkaloid.,CHEMBL1615433,,
+[N][=C][Branch1][C][N][N][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1].[N][=C][Branch1][C][N][N][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],N=C(N)NCc1cccc(I)c1.N=C(N)NCc1cccc(I)c1,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,SOSASZLLOQUKHX-UHFFFAOYSA-N,,,,N=C(N)NCc1cccc(I)c1.N=C(N)NCc1cccc(I)c1,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],CC(C)NC(C)Cc1ccc(I)cc1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,,0.0,ISEHJSHTIVKELA-UHFFFAOYSA-N,,,CHEMBL1201308,,
+[Cl][C][=C][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][N][=C][Ring1][#Branch2][Cl],Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,0.0,0.0,0.0,,0.0,0.0,0.0,,1.0,,,0.0,XVBWGQSXLITICX-UHFFFAOYSA-N,,,CHEMBL3184088,,
+[C][C][C][=N][NH1][C][=Ring1][Branch1],Cc1cn[nH]c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RIKMMFOAQPJVMX-UHFFFAOYSA-N,3406.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole., This molecule is used as an antidote in confirmed or suspected methanol or ethylene glycol poisoning. This molecule is a competitive inhibitor of alcohol dehydrogenase, the enzyme that catalyzes the initial steps in the metabolism of ethylene glycol and methanol to their toxic metabolites., This molecule is an Antidote., This molecule is a pyrazole with competitive alcohol dehydrogenase inhibitor activity. This molecule prevents the metabolism of ethylene glycol and methanol by alcohol dehydrogenase, thereby inhibiting the formation of their toxic metabolites, glycolate and oxalate (from ethylene glycol), and formic acid (from methanol). This molecule is indicated for use as an antidote in ethylene glycol and methanol poisoning. (NCI05)",CHEMBL1308,,
+[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring1][=C][O],NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,,,,,,,,0.0,,0.0,,,HZQDCMWJEBCWBR-UUOKFMHZSA-N,104762.0,This molecule is a member of imidazoles. It has a role as an anticoronaviral agent.,CHEMBL245019,,
+[C][#C][C][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],C#CCN(C)CCCOc1ccc(Cl)cc1Cl,0.0,0.0,,,1.0,0.0,0.0,1.0,0.0,0.0,,0.0,BTFHLQRNAMSNLC-UHFFFAOYSA-N,4380.0,"This molecule is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antidepressant. It is a tertiary amino compound, a terminal acetylenic compound, an aromatic ether and a dichlorobenzene.",CHEMBL8706,,
+[C][C][C][C][C][C][C][C][C][C][C][C][#N],CCCCCCCCCCCC#N,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,VXCUURYYWGCLIH-UHFFFAOYSA-N,17092.0,This molecule is a nitrile.,CHEMBL1879602,,
+[N][#C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Ring1][O][Cl],N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.0,,0.0,,,1.0,,,1.0,1.0,,1.0,CRQQGFGUEAVUIL-UHFFFAOYSA-N,15910.0,"This molecule appears as colorless crystals or granules or light gray powder. Melting point 250-251 °C. No odor when pure; technical grade has a slightly pungent odor. A fungicide formulated as water-dispersible granules, wettable powder, or dust.",CHEMBL468167,,180953.0
+[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C],Cc1ccc(C)c(O)c1C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QQOMQLYQAXGHSU-UHFFFAOYSA-N,17016.0,This molecule is a hydroxytoluene.,CHEMBL3182738,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C],C=C(C)C(=O)OCCOCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,SFPNZPQIIAJXGL-UHFFFAOYSA-N,,,CHEMBL1414186,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][O],CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NOOLISFMXDJSKH-KXUCPTDWSA-N,16666.0,"This molecule is a white crystalline solid with a peppermint odor and taste. (NTP, 1992)",CHEMBL470670,,
+[O][=C][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C=Nc1ccc(Cl)c(Cl)c1,,,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,MFUVCHZWGSJKEQ-UHFFFAOYSA-N,7607.0,"This molecule is a white to yellow solid. Used as a chemical intermediate and in organic synthesis. (EPA, 1998)",CHEMBL1565705,,303298.0
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,HRBKVYFZANMGRE-UHFFFAOYSA-N,21803.0,"This molecule appears as colorless crystals. Corrosive to copper, brass, iron, and tin plate. Used as an insecticide.",CHEMBL1370646,,253493.0
+[C][#C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring1][#C],C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JBDHZKLJNAIJNC-LLVKDONJSA-N,92431.0,"This molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It is functionally related to a prop-2-yn-1-ol and a clodinafop.",CHEMBL1898102,,
+[C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O],CC1(C)CON(Cc2ccccc2Cl)C1=O,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,KIEDNEWSYUYDSN-UHFFFAOYSA-N,54778.0,"This molecule is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an isoxazolidinone.",CHEMBL1076356,,
+[C][C][S][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][=Branch1],CCSC(=O)N(CC)C1CCCCC1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DFCAFRGABIXSDS-UHFFFAOYSA-N,14337.0,This molecule is a colorless liquid with an aromatic odor. Used as a selective systemic herbicide.,CHEMBL1889969,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C],COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,BACHBFVBHLGWSL-UHFFFAOYSA-N,39985.0,This molecule appears as colorless crystals. Decomposed by either strong acid or base. Used as a selective herbicide.,CHEMBL34474,,
+[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=N][/O][C],CCNC(=O)NC(=O)/C(C#N)=N/OC,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XERJKGMBORTKEO-VZUCSPMQSA-N,5364079.0,"These molecules is a member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of ureas, a nitrile, an oxime O-ether and an aliphatic nitrogen antifungal agent.",CHEMBL59983,,
+[C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S],Cc1cc(C2CC2)nc(Nc2ccccc2)n1,0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,,,0.0,HAORKNGNJCEJBX-UHFFFAOYSA-N,86367.0,"This molecule is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide.",CHEMBL521027,,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,WNMJYKCGWZFFKR-UHFFFAOYSA-N,2092.0,This molecule is a nonselective alpha-1 adrenergic antagonist used in the therapy of benign prostatic hypertrophy. This molecule is associated with a low rate of transient serum aminotransferase elevations and with rare instances of clinically apparent acute liver injury.,CHEMBL709,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][#C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ANZXOIAKUNOVQU-UHFFFAOYSA-N,54766.0,"This molecule is a carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a prodrug, a bronchodilator agent, an anti-asthmatic drug, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a sympathomimetic agent and a tocolytic agent. It is a carbamate ester and a member of phenylethanolamines. It is functionally related to a terbutaline.",CHEMBL521589,,
+[C][C][C][=Branch1][C][=O][O][C@][Branch1][Branch2][C][=Branch1][C][=O][S][C][F][C@H1][Branch1][C][C][C][C@H1][C][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][N][C],CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,WMWTYOKRWGGJOA-ZHLGSTKJSA-N,,,CHEMBL3182902,,
+[C][C@@][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][Ring2][Ring1][Ring1],C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,DJTOLSNIKJIDFF-LOVVWNRFSA-N,92877.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL198053,,118693.0
+[C][C][=Branch1][C][=O][S][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ODUOJXZPIYUATO-LJQANCHMSA-N,107751.0,This molecule is a N-acyl-amino acid.,CHEMBL1516410,,
+[C][C][C][N][C][C][C][C@@H1][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C@H1][Ring1][=Branch2][Ring1][=N],CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FTSUPYGMFAPCFZ-ZWNOBZJWSA-N,54562.0,"This molecule is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist.",CHEMBL240773,,151413.0
+[C][C][C][C@@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=C][Branch2][Ring2][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1],CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,1.0,0.0,SUJUHGSWHZTSEU-FYBSXPHGSA-N,54682461.0,"This molecule is an antiretroviral protease inhibitor used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and is a rare cause of clinically apparent, acute liver injury. In coinfected patients, hepatic injury during highly active antiretroviral therapy including tipranavir may be a result of exacerbation of the underlying chronic hepatitis B or C, rather than a direct effect of the medication.",CHEMBL222559,,
+[C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][=C][C],CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,0.0,,0.0,1.0,,0.0,,,,,1.0,,QFJCIRLUMZQUOT-GZKNZQCBSA-N,,,CHEMBL1328768,,242624.0
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1],CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,1.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,,,0.0,RYMZZMVNJRMUDD-HGQWONQESA-N,54454.0,"This molecule is a commonly used cholesterol lowering agent (statin) that is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy, and rarely with clinically apparent acute liver injury.",CHEMBL1064,,
+[C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][O][C][C][=C][Branch1][C][C][C][C][=C][Ring1][N][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][O],CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,0.0,,0.0,,0.0,0.0,,1.0,0.0,1.0,1.0,1.0,GFWRVVCDTLRWPK-KPKJPENVSA-N,5282219.0,"These molecules is a member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1E)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea. It has a role as an anti-ulcer drug, a gastrointestinal drug, a plant metabolite and an antibacterial agent. It is an aromatic ether, a monocarboxylic acid and a member of chalcones.",CHEMBL1441961,,
+[O][=C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][N][Ring1][S],O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LXANPKRCLVQAOG-NSHDSACASA-N,337359.0,"This molecule is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound.",CHEMBL266497,,
+[C][/C][=C][Branch2][Ring2][O][/C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][Ring2][C][C][Branch1][C][C][C],C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,LPZCCMIISIBREI-JXMPMKKESA-N,9548595.0,This molecule is a 3beta-hydroxy steroid and a Delta(7)-sterol. It derives from a hydride of a stigmastane.,CHEMBL3184315,,
+[O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O],OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FBPFZTCFMRRESA-JGWLITMVSA-N,5780.0,"This molecule is an odorless colorless solid. Sinks and mixes with water. (USCG, 1999)",CHEMBL1682,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O],CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JZKFHQMONDVVNF-UHFFFAOYSA-N,8777.0,"This molecule is a colorless liquid with a mild odor, Sinks and mixes with water. (USCG, 1999)",CHEMBL3187366,,
+[O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],[O-]c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISWSIDIOOBJBQZ-UHFFFAOYSA-M,119047.0,This molecule is a phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenol.,,[O-]c1ccccc1,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C],c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,TXVHTIQJNYSSKO-UHFFFAOYSA-N,9128.0,"This molecule appears as colorless crystals or white crystalline solid. (NTP, 1992)",CHEMBL1371125,,253631.0
+[C][=C][C][N][C][C][=C],C=CCNCC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DYUWTXWIYMHBQS-UHFFFAOYSA-N,31279.0,This molecule appears as a liquid with a disagreeable odor. Less dense than water. May be toxic by inhalation and skin absorption. Irritates skin and eyes. Used to make other chemicals.,CHEMBL3186706,,
+[C][C][C][C][C][/C][=C][/C][=C][/C][=O],CCCCC/C=C/C=C/C=O,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,1.0,1.0,,JZQKTMZYLHNFPL-BLHCBFLLSA-N,5283349.0,This molecule is a polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes. It has a role as a nematicide and an apoptosis inducer.,CHEMBL443949,,
+[C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2],C1CCC2CCCCC2C1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,NNBZCPXTIHJBJL-UHFFFAOYSA-N,7044.0,This molecule appears as a clear colorless liquid with an aromatic odor. Flash point 134 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL1491920,,
+[C][C][C][C][C][C][C][C][C][C],CCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,DIOQZVSQGTUSAI-UHFFFAOYSA-N,15600.0,This molecule appears as a colorless liquid. Flash point 115 °F. Less dense than water and insoluble in water. Vapors heavier than air. In high concentrations its vapors may be narcotic. Used as a solvent and to make other chemicals.,CHEMBL134537,,
+[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C],C=C(C)C(=O)OCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,GTBGXKPAKVYEKJ-UHFFFAOYSA-N,18510.0,"This molecule is a clear light tan liquid. Insoluble in water. (NTP, 1992)",CHEMBL1578928,,
+[C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=O],C=CC(=O)NC(C)(C)CC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OMNKZBIFPJNNIO-UHFFFAOYSA-N,17888.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL3183854,,
+[C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O],CC(=O)CC(C)(C)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,SWXVUIWOUIDPGS-UHFFFAOYSA-N,31256.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point below 141 °F. Less dense than water. Vapors heavier than air., This molecule is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite., This molecule is a natural product found in Annona muricata, Bistorta manshuriensis, and other organisms with data available.",CHEMBL3182048,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring2][#Branch2][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][Ring2],CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,0.0,,0.0,,,,,,,,,,RVQZVVJLIUXDPN-UHFFFAOYSA-N,,,CHEMBL3304293,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][Cl][Cl],O=C([O-])C(Cl)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JXTHNDFMNIQAHM-UHFFFAOYSA-M,25975.0,This molecule is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It has a role as a geroprotector. It is functionally related to an acetate. It is a conjugate base of a dichloroacetic acid.,,O=C([O-])C(Cl)Cl,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,DCOPUUMXTXDBNB-UHFFFAOYSA-M,3032.0,This molecule is the conjugate base of diclofenac. It is a conjugate base of a diclofenac.,,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,
+[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][Cl],Clc1cc(Cl)c(Cl)nc1Cl,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FATBKZJZAHWCSL-UHFFFAOYSA-N,,,CHEMBL3187097,,
+[N][N][C][=Branch1][C][=S][N][N],NNC(=S)NN,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,LJTFFORYSFGNCT-UHFFFAOYSA-N,2724189.0,"This molecule appears as crystalline needles and plates. Used in electron microscopy to produce electron-opaque deposits for ultra structural analysis. (EPA, 1998)",CHEMBL3181818,,
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=O)Nc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RECCURWJDVZHIH-UHFFFAOYSA-N,,,CHEMBL1544569,,
+[O-1][N+1][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],[O-][n+]1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,DPJVRASYWYOFSJ-UHFFFAOYSA-N,,,CHEMBL3186776,,
+[C][C][C][C][C][/C][=C][\C][C][C][=O],CCCCC/C=C\CCC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CWRKZMLUDFBPAO-SREVYHEPSA-N,5362620.0,This molecule is a monounsaturated fatty aldehyde.,,CCCCCC=CCCC=O,
+[C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,CXOXHMZGEKVPMT-UHFFFAOYSA-N,2789.0,"This molecule is a benzodiazepine that is used as an anticonvulsant in the therapy of severe childhood epilepsy. Therapy with clobazam has not been associated with serum aminotransferase elevations, and clinically apparent liver injury from clobazam has yet to be reported and must be rare, if it occurs at all., This molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule belongs to the 1,5-benzodiazepine class of drugs and is expected to have a better side-effect profile compared to older 1,4-benzodiazepines. It has been marketed as an anxiolytic since 1975 and an anticonvulsant since 1984. The oral preparation was FDA approved on October 21, 2011. An oral suspension is expected to be available in 2013., This molecule is a Benzodiazepine. The mechanism of action of clobazam is as a Cytochrome P450 2D6 Inhibitor, and Cytochrome P450 3A4 Inducer., This molecule is a 1,5-benzodiazepine and partial gamma-aminobutyric acid (GABA) receptor agonist, with anxiolytic, sedative, and anticonvulsant activities. This molecule binds to a specific site, distinct from the inhibitory neurotransmitter GABA binding site, on the benzodiazepine-GABA-A-chloride ionophore receptor complex located in the central nervous system (CNS). This binding causes an allosteric modification of the receptor and enhances the affinity of GABA to the receptor leading to an increase in the opening of chloride-channels. This leads to an increase in chloride ion conductance, neuronal hyperpolarization, inhibition of the action potential and a decrease in neuronal excitability., This molecule belongs to the 1,5-benzodiazepine class of drugs and is expected to have a better side-effect profile compared to older 1,4-benzodiazepines. It has been marketed as an anxiolytic since 1975 and an anticonvulsant since 1984. The oral preparation was FDA approved on October 21, 2011. An oral suspension is expected to be available in 2013.",CHEMBL70418,,
+[C][C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O],CCc1occc(=O)c1O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,YIKYNHJUKRTCJL-UHFFFAOYSA-N,21059.0,This molecule is a pyranone.,CHEMBL121557,,
+[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][Branch2],CC1=C(O)C(=O)C(C)O1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,INAXVXBDKKUCGI-UHFFFAOYSA-N,19309.0,"This molecule is a member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans, an enol and a cyclic ketone. It is a conjugate acid of a 4-hydroxy-2,5-dimethylfuran-3-olate.",CHEMBL3186302,,
+[C][O][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2],COc1ccc(CCO)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AUWDOZOUJWEPBA-UHFFFAOYSA-N,69705.0,"This molecule is a natural product found in Amorphophallus albispathus, Mimusops elengi, and other organisms with data available.",CHEMBL412890,,
+[C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C],CCCC(C)C(O)CC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BKQICAFAUMRYLZ-UHFFFAOYSA-N,26989.0,This molecule is a natural product found in Leiobunum townsendi with data available.,CHEMBL3184526,,
+[O][C][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,1.0,0.0,,,1.0,1.0,,1.0,1.0,0.0,1.0,,LUKBXSAWLPMMSZ-OWOJBTEDSA-N,445154.0,"This molecule is a plant polyphenol found in high concentrations in red grapes that has been proposed as a treatment for hyperlipidemia and to prevent fatty liver, diabetes, atherosclerosis and aging. This molecule use has not been associated with serum enzyme elevations or with clinically apparent liver injury.",CHEMBL165,,
+[O][=C][C][N+1][Branch1][C][O-1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1],O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GGRWZBVSUZZMKS-UHFFFAOYSA-N,,,CHEMBL1597677,,
+[O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring1],O=C(/C=C/c1cccc(F)c1)NC1CC1,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,NCOOUEIQXVWKTO-QPJJXVBHSA-N,,,CHEMBL132663,,
+[O][=C][Branch1][C][O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N],O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,APBSKHYXXKHJFK-UHFFFAOYSA-N,,,CHEMBL1909282,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1],O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,0.0,0.0,1.0,,,0.0,0.0,,0.0,,1.0,,ZLWLKVQCHZSSEL-UHFFFAOYSA-N,,,CHEMBL1315136,,
+[O][=C][Branch1][C][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,XVUQHFRQHBLHQD-UHFFFAOYSA-N,68706.0,"This molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antineoplastic agent. It is a monocarboxylic acid, a member of pyrazoles and a member of monochlorobenzenes. It is functionally related to an acetic acid. It is a conjugate acid of a lonazolac(1-).",CHEMBL1334692,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1],Cc1cccc(C)c1NC(=O)CN1CCCC1,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OYCGKECKIVYHTN-UHFFFAOYSA-N,24361.0,This molecule is an amino acid amide.,CHEMBL1895219,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,NENBAISIHCWPKP-UHFFFAOYSA-N,69594.0,"This molecule is an organic molecular entity., This molecule is a benzenedisulfonamide-based agent and carbonic anhydrase (CA) inhibitor with diuretic activity. This molecule inhibits CA, thereby preventing sodium, bicarbonate and thus water reabsorption in the proximal convoluted tubule resulting in diuresis.",CHEMBL1865258,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2],COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,,,,,,,,1.0,,1.0,,,HVAKUYCEWDPRCA-UHFFFAOYSA-N,71894.0,This molecule is an aromatic compound.,CHEMBL2360545,,
+[O][=C][Branch1][O][N][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1],O=C(NCN1CCOCC1)c1cnccn1,,,,,,,,0.0,,0.0,,,GVTLAVKAVSKBKK-UHFFFAOYSA-N,70374.0,"This molecule is a member of pyrazines, a secondary carboxamide and a member of morpholines.",CHEMBL1697759,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][O][C@@H1][C][C][C][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][#C],COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,,,,,,,,,,0.0,,,KMSKQZKKOZQFFG-YXRRJAAWSA-N,11296583.0,This molecule is an anthracycline.,CHEMBL2354444,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C],CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,,,TXUICONDJPYNPY-FRXWOFFRSA-N,248271.0,This molecule is a steroid ester.,CHEMBL2106949,,
+[C][=C][/C][Branch1][C][C][=C][/C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C],C=C/C(C)=C/C/C=C(\C)CCC=C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,1.0,0.0,0.0,CXENHBSYCFFKJS-VDQVFBMKSA-N,5281516.0,"This molecule is a farnesene that is 1,3,6,10-tetraene substituted by methyl groups at positions 3, 7 and 11 respectively.",CHEMBL3182226,,
+[C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)OCCOc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FKTSMIXZGPUSJB-UHFFFAOYSA-N,,,CHEMBL3185847,,
+[C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC(=O)CCC1=C(C)CCCC1(C)C,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,QJJDNZGPQDGNDX-UHFFFAOYSA-N,519382.0,"This molecule is a methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has a role as a member of oxidized luciferins. It is a methyl ketone and a Latia luciferin.",CHEMBL3188345,,
+[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][C],COc1cc(C=O)ccc1OC(=O)C(C)C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGKAKRUFBSTALK-UHFFFAOYSA-N,539829.0,This molecule is a member of phenols and a benzoate ester.,CHEMBL3188782,,
+[C][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2][=O],CN1N=C(C(N)=O)CCC1=O,,,,,,,,0.0,,0.0,,,LXFKHPXXAPOYCC-UHFFFAOYSA-N,,,CHEMBL2104736,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O,,,,,,,,0.0,,0.0,,,YQACAXHKQZCEOI-UDCWSGSHSA-N,,,CHEMBL3185181,,406482.0
+[C][C][S][C][=C][C][=Ring1][Branch1][Br],Cc1sccc1Br,,,,,,,,0.0,,0.0,,,DFTNCGRDYHINDS-UHFFFAOYSA-N,,,CHEMBL3560145,,
+[O][=C][Branch1][Ring2][C][C][Cl][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCCl)NCCc1ccccc1,,,,,,,,0.0,,0.0,,,BITWVVLBVUMFHU-UHFFFAOYSA-N,,,CHEMBL2106620,,
+[O-1][N+1][=C][C][=C][C][Branch2][Ring1][Branch1][/C][Branch1][C][Cl][=N][/O][C][C@H1][Branch1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1,,,,,,,,0.0,,0.0,,,SGEIEGAXKLMUIZ-XUVDNFPMSA-N,,,CHEMBL2107726,,
+[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][/C][=N][/O][C][Branch1][C][C][Branch1][C][C][C],CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,,,,,,,,,,1.0,,,UIVFUQKYVFCEKJ-OPTOVBNMSA-N,9577124.0,This molecule is an orally available 7-t-butoxyiminomethyl-substituted lipophilic camptothecin derivative.,CHEMBL113051,,
+[C][=C][C][N][C][=N][C][Branch1][Branch1][N][C][C][=C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#C],C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,,,,,,,,1.0,,0.0,,,OBDOVFRMEYHSQB-UHFFFAOYSA-N,33887.0,"This molecule is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines.",CHEMBL1183717,,
+[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][Ring2][Ring1][C],CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,0.0,,,,,0.0,,,0.0,,1.0,1.0,VHXNKPBCCMUMSW-FQEVSTJZSA-N,472335.0,"This molecule is a pyranoindolizinoquinoline that is camptothecin in which the hydrogen at position 9 has been replaced by a nitro group. It is a prodrug for 9-aminocamptothecin. It has a role as an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a prodrug. It is a pyranoindolizinoquinoline, a C-nitro compound, a semisynthetic derivative, a tertiary alcohol and a delta-lactone.",CHEMBL77305,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCOS(=O)(=O)[O-],0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,URLJMZWTXZTZRR-UHFFFAOYSA-M,,,,CCCCCCCCCCCCCCOS(=O)(=O)[O-],
+[S][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],S=c1[nH]c2ccccc2[nH]1,1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YHMYGUUIMTVXNW-UHFFFAOYSA-N,707035.0,"This molecule appears as white to yellow crystals or cream colored powder. Slight odor. (NTP, 1992)",CHEMBL70141,,38664.0
+[C][C][=Branch1][C][=O][N][C@@H1][C][Branch2][Ring1][Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O],CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,KIUKXJAPPMFGSW-YXBJCWEESA-N,24728612.0,"cid is 24728612,compound_name is Hyaluronicacidsodiumsalt,cid_paras is 24728612,Molecular_Weight is 776.6,XLogP3 is -7.4,Hydrogen_Bond_Donor_Count is 14,Hydrogen_Bond_Acceptor_Count is 23,Rotatable_Bond_Count is 12,Exact_Mass is 776.23348565,Monoisotopic_Mass is 776.23348565,Topological_Polar_Surface_Area is 400,""Unit"":""Ų"",Heavy_Atom_Count is 53,Formal_Charge is 0,Complexity is 1300.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 16,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1874250,,
+[S][=C][N][C][=N][C][N][=C][N][C][Ring1][=Branch2][Ring1][Branch1],S=C1NC=NC2N=CNC12,0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,1.0,1.0,GLYGRBPLZURLDD-UHFFFAOYSA-N,,,CHEMBL461822,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C],CCCCCCOC(=O)CCCCC(=O)OCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HHECSPXBQJHZAF-UHFFFAOYSA-N,8046.0,"This molecule is a colorless liquid. Floats on water. (USCG, 1999)",CHEMBL3185271,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCCCC(=O)OC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRHYCMZPEVDGFQ-UHFFFAOYSA-N,8050.0,This molecule is a fatty acid methyl ester and a decanoate ester.,CHEMBL2137647,,
+[O][C][/C][=C][/C][O],OC/C=C/CO,0.0,0.0,0.0,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,ORTVZLZNOYNASJ-OWOJBTEDSA-N,175854.0,This molecule is a natural product found in Talaromyces aculeatus with data available.,CHEMBL3188586,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0.0,,1.0,,,0.0,0.0,,0.0,,1.0,0.0,CLOMYZFHNHFSIQ-UHFFFAOYSA-N,28718.0,"This molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organochlorine compound. It is functionally related to a nicotinic acid. It is a conjugate acid of a clonixin(1-).",CHEMBL1332971,,
+[O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],OCc1c[nH]c2ccccc12,0.0,0.0,1.0,1.0,,,0.0,1.0,0.0,,1.0,0.0,IVYPNXXAYMYVSP-UHFFFAOYSA-N,3712.0,This molecule is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.,CHEMBL155625,,
+[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][=N][Ring1][N][=C][Ring2][Ring1][Ring1][C],Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,0.0,,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,SZRPDCCEHVWOJX-UHFFFAOYSA-N,5694.0,"This molecule is a member of pyrimidines, an organochlorine compound and an aryl sulfide. It is functionally related to an acetic acid.",CHEMBL295416,,21039.0
+[C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNCC(O)c1ccc(O)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YRCWQPVGYLYSOX-UHFFFAOYSA-N,7172.0,"This molecule is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a conjugate base of a synephrinium.",CHEMBL33720,,
+[O][=C][C][Cl],O=CCCl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,QSKPIOLLBIHNAC-UHFFFAOYSA-N,33.0,This molecule appears as a clear colorless liquid with a pungent odor. Flash point about 190 °F. Corrosive to skin and mucous membranes. It is very toxic by inhalation.,CHEMBL506976,,
+[O][=C][Branch1][Ring1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCl)c1ccccc1,0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,IMACFCSSMIZSPP-UHFFFAOYSA-N,10757.0,This molecule appears as a white crystalline solid. Denser than water and insoluble in water. Hence sinks in water. A lachrymator: vapors are very irritating to the eyes. Has a floral odor. Used as a riot control agent.,CHEMBL105712,,60630.0
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,0.0,,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,OTKXWJHPGBRXCR-UHFFFAOYSA-N,,,CHEMBL160555,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],COC(=O)c1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FNJSWIPFHMKRAT-UHFFFAOYSA-N,20392.0,This molecule is a methyl ester and a phthalic acid monoester.,CHEMBL243609,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][#Branch2],CC(=O)Nc1ccc(C(=O)CCl)cc1,0.0,1.0,1.0,,1.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,VMMDOCYDNRLESP-UHFFFAOYSA-N,8805.0,"This molecule appears as odorless yellow-orange solid or brown powder. (NTP, 1992)",CHEMBL1408847,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCCOC(=O)c1ccccc1C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,YZBOVSFWWNVKRJ-UHFFFAOYSA-N,8575.0,This molecule is a phthalic acid monoester. It is functionally related to a butan-1-ol.,CHEMBL2447930,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Nc1ccc(Cl)cc1,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,QSNSCYSYFYORTR-UHFFFAOYSA-N,7812.0,This molecule appears as a white or pale yellow solid. Melting point 69.5 °C.,CHEMBL15888,,
+[C][=C][C][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C],c1ccc(CCCc2ccccn2)cc1,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JJJPNTQYUJPWGQ-UHFFFAOYSA-N,459494.0,This molecule is a member of pyridines.,CHEMBL3186957,,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][N][=C][Branch1][=C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][C],CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,JOOMJVFZQRQWKR-UHFFFAOYSA-N,26033.0,"This molecule is a member of the class of pyrazolopyrimidines that is the ethyl ester of 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid. A profungicide (by hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxypyrazolopyrimidine fungicide), it is used to control Erysiphe, Helminthosporium and Rhynchospium in cereals. It has a role as a phospholipid biosynthesis inhibitor, an insecticide, an antifungal agrochemical and a profungicide. It is a pyrazolopyrimidine, an organic thiophosphate and an ethyl ester. It is functionally related to an ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.",CHEMBL1537719,,296214.0
+[C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C],CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,0.0,,0.0,,,0.0,,1.0,0.0,1.0,,1.0,ZRDUSMYWDRPZRM-UHFFFAOYSA-N,10234.0,"This molecule is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It is functionally related to a dinoseb.",CHEMBL3182974,,
+[C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,0.0,,0.0,,,1.0,,1.0,,1.0,1.0,1.0,HDWLUGYOLUHEMN-UHFFFAOYSA-N,13783.0,This molecule is a C-nitro compound.,CHEMBL1358468,,250275.0
+[C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],0.0,0.0,,,,,0.0,,0.0,0.0,,0.0,OFDYMSKSGFSLLM-UHFFFAOYSA-N,34468.0,This molecule is a C-nitro compound.,CHEMBL1223066,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C][S][C][#N][C][Ring1][=C],CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,IXEVGHXRXDBAOB-BREBYQMCSA-N,,,CHEMBL2362906,,
+[C][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Cl][C][Branch1][C][C][C],CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,0.0,,0.0,1.0,0.0,,,,,,,,SPANOECCGNXGNR-UHFFFAOYSA-N,28700.0,Used as an herbicide.,CHEMBL3185536,,
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch1][S][C][Ring1][=N],CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HSHGZXNAXBPPDL-HZGVNTEJSA-N,441328.0,"This molecule is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It is functionally related to a cephalosporanic acid. It is a tautomer of a This molecule zwitterion.",CHEMBL1615585,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COC(=O)Nc1nc2ccccc2[nH]1,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TWFZGCMQGLPBSX-UHFFFAOYSA-N,25429.0,"This molecule appears as light gray or beige powder. (NTP, 1992)",CHEMBL70971,,
+[O][=C][C][C][C][C][C][Ring1][=Branch1][Cl],O=C1CCCCC1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CCHNWURRBFGQCD-UHFFFAOYSA-N,,,CHEMBL3183260,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,DSSYKIVIOFKYAU-XCBNKYQSSA-N,159055.0,This molecule is the (R)- enantiomer of camphor. It is an enantiomer of a (S)-camphor.,CHEMBL15768,CC12CCC(CC1=O)C2(C)C,
+[N][C][Branch1][C][N][=O].[O][O],NC(N)=O.OO,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,AQLJVWUFPCUVLO-UHFFFAOYSA-N,31294.0,This molecule appears as a solid or paste-like semisolid. Used to make plastics.,CHEMBL3184026,,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][Cl],CCCCCCCC(=O)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,REEZZSHJLXOIHL-UHFFFAOYSA-N,8124.0,"This molecule is a clear colorless to straw-colored liquid with a pungent odor. (NTP, 1992)",CHEMBL1504663,,
+[C][C][C][C][C][O][C][Branch1][C][C][=O],CCCCCOC(C)=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,PGMYKACGEOXYJE-UHFFFAOYSA-N,12348.0,"This molecule appears as a mixture of isomers. A clear colorless liquid with a banana-like odor. Flash point varies from 65 °F to 95 °F. Less dense (at 7.2 lb / gal) than water and slightly soluble in water. Hence floats on water. Vapors heavier than air., This molecule is an acetate ester of pentanol. It has a role as a metabolite. It is functionally related to a pentan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Akebia trifoliata, Polygala senega, and other organisms with data available.",CHEMBL47769,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BGHCVCJVXZWKCC-UHFFFAOYSA-N,12389.0,"This molecule is a colorless liquid. Must be preheated before ignition can occur. (NTP, 1992)",CHEMBL135488,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IIYFAKIEWZDVMP-UHFFFAOYSA-N,12388.0,"This molecule appears as an oily straw yellow clear liquid with a hydrocarbon odor. Flash point 190-196 °F. Specific gravity 0.76. Boiling point 456 °F. Repeated or prolonged skin contact may irritate or redden skin, progressing to dermatitis. Exposure to high concentrations of vapor may result in headache and stupor.",CHEMBL135694,,
+[O][C][C][C][C][C][C][O],OCCCCCCO,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,XXMIOPMDWAUFGU-UHFFFAOYSA-N,12374.0,"This molecule is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a diol and a primary alcohol. It derives from a hydride of a hexane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",CHEMBL458616,,
+[C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],C=CCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GQEZCXVZFLOKMC-UHFFFAOYSA-N,12395.0,This molecule is an unbranched sixteen-carbon alkene with one double bond between C-1 and C-2.,CHEMBL3182381,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCC,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,YCOZIPAWZNQLMR-UHFFFAOYSA-N,12391.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1234557,,
+[C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CSc1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KIQQUVJOLVCZKG-UHFFFAOYSA-N,,,CHEMBL1898714,,
+[Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Clc1ccc2ccccc2c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,CGYGETOMCSJHJU-UHFFFAOYSA-N,7056.0,Monoclinic plates or off-white crystalline powder. Melting point 59.5 °C.,CHEMBL372646,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Cc1ccccc1Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,IBSQPLPBRSHTTG-UHFFFAOYSA-N,7238.0,"This molecule is a colorless liquid with an aromatic odor. Denser than water and poorly soluble in water. Hence sinks in water. (USCG, 1999)",CHEMBL1797265,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CS(=O)(=O)c1ccc(Cl)cc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,LMCOQDVJBWVNNI-UHFFFAOYSA-N,,,CHEMBL1863623,,
+[O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1ccc2ccc3cccc4ccc1c2c34,0.0,0.0,1.0,1.0,1.0,,0.0,,0.0,,1.0,,BIJNHUAPTJVVNQ-UHFFFAOYSA-N,21387.0,This molecule is a member of pyrenes.,CHEMBL3184813,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)COC(=O)c1ccc(O)cc1,0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,XPJVKCRENWUEJH-UHFFFAOYSA-N,20240.0,This molecule is a 4-hydroxybenzoate ester.,CHEMBL3182006,,
+[C][N][C][Branch1][C][N][=N][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C],Cn1c(N)nc2c3cccnc3ccc21,,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ARZWATDYIYAUTA-UHFFFAOYSA-N,53462.0,"This molecule appears as light tan crystalline solid or tan powder. (NTP, 1992)",CHEMBL1233049,,
+[N][C][=Branch1][C][=O][C][I],NC(=O)CI,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,PGLTVOMIXTUURA-UHFFFAOYSA-N,3727.0,This molecule is a sulfhydryl alkylating reagent that forms covalent bonds with the thiol group of cysteines so the protein or peptide no longer forms disulfide bonds.,CHEMBL276727,,1344.0
+[I][C][Branch1][C][I][I],IC(I)I,0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OKJPEAGHQZHRQV-UHFFFAOYSA-N,6374.0,"This molecule appears as bright yellow or yellow powder or crystals. Penetrating odor. Unctuous feel. Odor threshold 0.4 ppb. (NTP, 1992)",CHEMBL1451116,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,CGIGDMFJXJATDK-UHFFFAOYSA-N,3715.0,"Crystals. (NTP, 1992)",CHEMBL6,,
+[C][=C][C][O][C][C][Branch1][Ring1][C][O][Branch1][=Branch1][C][O][C][C][=C][C][O][C][C][=C],C=CCOCC(CO)(COCC=C)COCC=C,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,FYRWKWGEFZTOQI-UHFFFAOYSA-N,,,CHEMBL3184942,,
+[C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O],CCc1ccc(O)c(C(C)(C)C)c1,0.0,0.0,0.0,,1.0,,0.0,,0.0,0.0,1.0,,LZHCVNIARUXHAL-UHFFFAOYSA-N,,,CHEMBL224237,,
+[C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C],Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,MINYPECWDZURGR-UHFFFAOYSA-N,,,CHEMBL3188624,,
+[C][#C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C#CCN(C)[C@H](C)Cc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MEZLKOACVSPNER-GFCCVEGCSA-N,26757.0,"This molecule is an inhibitor of monamine oxidase used in the treatment of depression and as adjunctive therapy in combination with levodopa and carbidopa in the therapy of Parkinson disease. This molecule has been associated with a low rate of serum enzyme elevations during treatment, but has not been linked to instances of clinically apparent acute liver injury.",CHEMBL972,,
+[O][=C][C][N][Branch2][Ring1][O][N][=C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N-1][Ring2][Ring1][=Branch1],O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,OZOMQRBLCMDCEG-UHFFFAOYSA-M,2951.0,This molecule is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is a conjugate base of a dantrolene.,,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1,
+[C][C][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CCC#N)c1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,WYRNRZQRKCXPLA-UHFFFAOYSA-N,,,CHEMBL3183872,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O],COC(=O)CCCC(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,IBMRTYCHDPMBFN-UHFFFAOYSA-N,73917.0,This molecule is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It is functionally related to a glutaric acid.,CHEMBL1483438,,
+[O][C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,,,DWONJCNDULPHLV-HOTGVXAUSA-N,115089.0,This molecule is a lignan.,CHEMBL471076,,
+[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,NLYDHBBTVWMLFD-UHFFFAOYSA-N,,,CHEMBL2325395,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],Cc1ccc(O)c(C(=O)c2ccccc2)c1,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,OQERFUGURPLBQH-UHFFFAOYSA-N,,,CHEMBL25139,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C(c1ccccc1)c1cccc(O)c1,,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,SHULEACXTONYPS-UHFFFAOYSA-N,,,CHEMBL107103,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(c1ccccc1)c1ccccc1O,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,HJIAMFHSAAEUKR-UHFFFAOYSA-N,,,CHEMBL24743,,
+[C][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][O][C][O][Ring1][=Branch2],CN1CCc2cc3c(cc2C1O)OCO3,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,,YOJQZPVUNUQTDF-UHFFFAOYSA-N,3638.0,"This molecule is a natural product found in Hydrastis canadensis, Dactylicapnos torulosa, and Chelidonium majus with data available.",CHEMBL1623232,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,BAYSQTBAJQRACX-UHFFFAOYSA-N,,,CHEMBL486647,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(Oc1ccccc1)c1ccc(O)cc1,0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,GJLNWLVPAHNBQN-UHFFFAOYSA-N,,,CHEMBL3184274,,
+[C][C][C][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C],CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,0.0,,,,,,,,,1.0,1.0,,PFANXOISJYKQRP-UHFFFAOYSA-N,,,CHEMBL1337629,,
+[O][=C][NH1][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],O=c1[nH]cnc2nc[nH]c12,,,,,,,,0.0,,0.0,,,FDGQSTZJBFJUBT-UHFFFAOYSA-N,135398638.0,This molecule is a purine and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.,CHEMBL1427,,
+[C][=C][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C@@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][O][C@@H1][Ring1][#C][C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][O],C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,0.0,BOJKULTULYSRAS-OTESTREVSA-N,5318517.0,"This molecule is a labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has a role as a metabolite, an anti-inflammatory drug, an anti-HIV agent and an antineoplastic agent. It is a gamma-lactone, a primary alcohol, a secondary alcohol, a labdane diterpenoid and a carbobicyclic compound.",CHEMBL186141,,
+[C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=N],CN1CC(=O)NC1=N,,,,,,,,0.0,,0.0,,,DDRJAANPRJIHGJ-UHFFFAOYSA-N,137319715.0,"CID is 137319715,compound_name is 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-,cid_paras is 137319715,Molecular_Weight is 113.12,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 113.058911855,Monoisotopic_Mass is 113.058911855,Topological_Polar_Surface_Area is 56.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 142.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 303°C(decomposes),Solubility is 80.1mg/mLat16°C",CHEMBL65567,,
+[C][C][Branch1][C][C][O][C@H1][C][C][=Branch1][C][=O][O][C][C@@][Ring1][#Branch1][C@H1][Ring1][O][C][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=C][Ring2][Ring1][Ring1],CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,1.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,KBDSLGBFQAGHBE-MSGMIQHVSA-N,179651.0,"This molecule is a limonoid, an epoxide, a hexacyclic triterpenoid, a member of furans, an organic heterohexacyclic compound and a lactone. It has a role as a metabolite, an inhibitor and a volatile oil component.",CHEMBL517449,,174042.0
+[O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O],OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,GUBGYTABKSRVRQ-QRZGKKJRSA-N,10712.0,This molecule is a cellobiose with beta configuration at the reducing-end glucose residue. It has a role as an epitope.,CHEMBL1231670,,
+[C][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,GGRBYIUPUOYRLQ-UHFFFAOYSA-N,,,CHEMBL1200769,,
+[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][S-1][N][C][Ring1][=N][=O],C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XLOMZPUITCYLMJ-UHFFFAOYSA-M,,,,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccccc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,MVPPADPHJFYWMZ-UHFFFAOYSA-N,7964.0,"This molecule is a colorless, flammable liquid with an aromatic, almond-like odor. Some of it will dissolve in water, but it readily evaporates into air. It does not occur naturally in the environment. This molecule production in the United States has declined by more than 60% from its peak in 1960. It was used in the past to make other chemicals, such as phenol and DDT. Now chlorobenzene is used as a solvent for some pesticide formulations, to degrease automobile parts, and as a chemical intermediate to make several other chemicals.",CHEMBL16200,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,0.0,1.0,,,0.0,0.0,,0.0,0.0,1.0,1.0,RAPBNVDSDCTNRC-UHFFFAOYSA-N,10522.0,"This molecule appears as viscous yellow liquid or pale yellow crystals. Light brown crystalline solid. (NTP, 1992)",CHEMBL539904,,
+[C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][P][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=O],CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,AHLBNYSZXLDEJQ-DUNLCCOXSA-N,,,CHEMBL2354678,,382680.0
+[C][C][C][C][O][Ring1][Ring1],CCC1CO1,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RBACIKXCRWGCBB-UHFFFAOYSA-N,7834.0,"This molecule appears as a clear colorless volatile liquid with an ethereal odor. Flash point near 0 °F. Density about 6.9 lb / gal. Soluble in water. Boiling point near 140 °F. Flammable over a wide range of vapor-air concentrations. May polymerize with the evolution of heat and possible rupture of container if contaminated. Vapors irritate eyes, skin and respiratory system. Prolonged contact with skin may cause in delayed burns. Vapors are heavier than air. Used as an intermediate to make various polymers. Chemicals that polymerize are often stabilized by refrigeration., This molecule is an epoxide., This molecule is primarily used as a stabilizer in chlorinated hydrocarbon solvents. No information is available on the acute (short-term), chronic (long-term), reproductive, developmental, or carcinogenic effects of 1,2-epoxybutane in humans. Irritation and inflammation of the nasal passageways, lungs, and skin have been observed in animal studies following acute inhalation and dermal exposures. Chronic inhalation exposure of rats and mice to 1,2-epoxybutane causes degenerative lesions of the nasal cavity. In a National Toxicology Program (NTP) study, tumors of the nasal cavity and alveolar/bronchial tumors were produced in rats, while no tumors were observed in mice. The International Agency for Research on Cancer (IARC) has classified 1,2-epoxybutane as a Group 2B, possibly carcinogenic to humans.",CHEMBL1378095,,
+[F][C][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Cl],FC(F)OC(F)(F)C(F)Cl,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,JPGQOUSTVILISH-UHFFFAOYSA-N,3226.0,"This molecule is a nonflammable halogenated hydrocarbon that exists as a clear, colorless, odorless to sweet, volatile liquid at ordinary temperature and pressure. Bp: 56.8 °C. Density 1.50 g cm-3 at room temperature. Used as an anesthetic.",CHEMBL1257,,
+[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,ICTXHFFSOAJUMG-SLHNCBLASA-N,6231.0,This molecule is an oxo steroid.,CHEMBL1387,,
+[O][=S][O][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,1.0,,RDYMFSUJUZBWLH-UHFFFAOYSA-N,3224.0,"This molecule is a pesticide. It is a cream- to brown-colored solid that may appear in the form of crystals or flakes. It has a smell like turpentine, but does not burn. It does not occur naturally in the environment. This molecule is used to control insects on food and non-food crops and also as a wood preservative.",CHEMBL194399,,118750.0
+[Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@H1][C@H1][Branch1][=N][C@@H1][C][C@H1][Ring1][Branch1][C@H1][O][C@@H1][Ring1][=Branch1][Ring1][Ring1][C@@][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl],ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl,0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,,1.0,0.0,DFBKLUNHFCTMDC-GKRDHZSOSA-N,12358480.0,"cid is 12358480,compound_name is Hexadrin,cid_paras is 12358480,Molecular_Weight is 380.9,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 379.867681,Monoisotopic_Mass is 377.870631,Topological_Polar_Surface_Area is 12.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 516,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Endrinisawhitecrystalline,odorlesssoliddissolvedinaliquidcarrier.Itiswateremulsifiable.Itistoxicbyinhalation,skinabsorption,and/oringestion.Whenheatedorburneditmayemittoxichydrogenchlorideandphosgene.Itisusedasapesticide."",""Markup"":[{""Start"":0,""Length"":6,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/Endrin"",""Type"":""PubChemInternalLink"",""Extra"":""CID-3048"",Color/Form is WHITE,CRYSTALLINESOLID,Odor is Odorless,Boiling_Point is Decomposes(NTP,1992),Melting_Point is Decomposesat473°F.(EPA,1998),Flash_Point is Commercialproductmaycontainflammableliquidwithflashpoint80F.(EPA,1998),Solubility is lessthan1mg/mLat68°F(NTP,1992),Density is 1.7at68°F(EPA,1998)-Denserthanwater;willsink"",""Markup"":[{""Start"":39,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL2356732,,
+[Cl][C][C][C][O][Ring1][Ring1],ClCC1CO1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,BRLQWZUYTZBJKN-UHFFFAOYSA-N,7835.0,"This molecule appears as a clear colorless liquid with an irritating chloroform-like odor. Density 9.8 lb / gal. Flash point 87 °F. Polymerizable. If polymerization takes place inside a closed container, the container is subject to violent rupture. Irritates the skin and respiratory system. Toxic by ingestion. A confirmed carcinogen. Vapors heavier than air. Used to make plastics and as a solvent.",CHEMBL1421613,,266625.0
+[O][=C][Branch2][Ring2][#Branch1][O][C@@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,WMBWREPUVVBILR-WIYYLYMNSA-N,65064.0,"This molecule is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent, a plant metabolite, a geroprotector and an apoptosis inducer. It is a gallate ester, a polyphenol and a member of flavans. It is functionally related to a (-)-epigallocatechin.",CHEMBL297453,,
+[C][C][Branch1][C][C][N][C][C][C][C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][Ring1][#C],CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,XCGYUJZMCCFSRP-UHFFFAOYSA-N,4612.0,"This molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively. It is a member of quinolines, a C-nitro compound, a secondary amino compound and an aromatic primary alcohol.",CHEMBL847,,
+[C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Ring1][#C][C],CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,RBQOQRRFDPXAGN-UHFFFAOYSA-N,4938.0,This molecule is an oxopurine.,CHEMBL1079905,,
+[C][=C][N][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1],c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,OQDPVLVUJFGPGQ-UHFFFAOYSA-N,4850.0,"This molecule is a N-arylpiperazine., This molecule has been investigated in Parkinson's Disease.",CHEMBL1371770,,
+[C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N],Cc1ccc(=O)n(-c2ccccc2)c1,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,ISWRGOKTTBVCFA-UHFFFAOYSA-N,40632.0,"This molecule is an orally available pyridinone derivative that inhibits collagen formation and is used to treat idiopathic pulmonary fibrosis. Elevations in serum enzyme levels during pirfenidone therapy are not uncommon, but it has yet to be implicated in cases of clinically apparent liver injury with jaundice.",CHEMBL1256391,,
+[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,HXCNRYXBZNHDNE-UHFFFAOYSA-N,4847.0,This molecule is an aromatic ketone.,CHEMBL18331,,6855.0
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,0.0,,,0.0,0.0,,,,0.0,,0.0,BAINIUMDFURPJM-UHFFFAOYSA-N,4615.0,"This molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has a role as a geroprotector, a H1-receptor antagonist, an anti-allergic agent, an anti-inflammatory agent and a serotonergic antagonist. It is a N-alkylpiperazine, a member of benzimidazoles and a diarylmethane.",CHEMBL13828,,
+[N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][=O],NC(=O)CN1CC(O)CC1=O,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,IHLAQQPQKRMGSS-UHFFFAOYSA-N,4626.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL36633,,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P],CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,ZQTVCQIJTREKSP-UHFFFAOYSA-N,,,CHEMBL41169,,
+[C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][O],CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,SIQPXVQCUCHWDI-UHFFFAOYSA-N,1676.0,"This molecule is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has a role as a non-steroidal anti-inflammatory drug, a bronchodilator agent, an anti-asthmatic drug and an anti-arrhythmia drug.",CHEMBL279898,,
+[C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,,0.0,JWHAUXFOSRPERK-UHFFFAOYSA-N,4932.0,"This molecule is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).",CHEMBL631,,
+[C][C][O][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P],CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,,,,,,,,0.0,,0.0,,,HTQMVQVXFRQIKW-UHFFFAOYSA-N,2541.0,This molecule is an angiotensin II receptor blocker used widely in the therapy of hypertension and heart failure. This molecule is associated with a low rate of transient serum aminotransferase elevations and has been linked to rare instances of acute liver injury.,CHEMBL1016,,
+[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.0,1.0,0.0,0.0,1.0,0.0,,,0.0,0.0,,0.0,RJKFOVLPORLFTN-LEKSSAKUSA-N,5994.0,This molecule is a white powder. Melting point 121 °C. Stable in air. Insoluble in water. A female sex hormone. Low toxicity.,CHEMBL103,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,MUMGGOZAMZWBJJ-DYKIIFRCSA-N,6013.0,"This molecule is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-Delta(4) steroid.",CHEMBL386630,,
+[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@H1][Ring2][Ring1][C][O],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,VOXZDWNPVJITMN-SFFUCWETSA-N,68570.0,"This molecule is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It has a role as a geroprotector and an estrogen. It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol.",CHEMBL286452,,16574.0
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P][O][C][O][Ring1][=Branch2],COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,VZTUIEROBZXUFA-UHFFFAOYSA-N,34458.0,"This molecule is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an organic heteropentacyclic compound, an aromatic ether and an oxacycle.",CHEMBL275097,,3461.0