diff --git "a/finetuning_datasets/regression/lipo/lipo.csv" "b/finetuning_datasets/regression/lipo/lipo.csv"
new file mode 100644--- /dev/null
+++ "b/finetuning_datasets/regression/lipo/lipo.csv"
@@ -0,0 +1,4201 @@
+selfies,smiles,lipo,standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
+[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],Cn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14,3.54,YKMSTUDOGGAEJH-UHFFFAOYSA-N,,,CHEMBL596271,,207038.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CSCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-1.18,JCIHGZJEMNHEET-UHFFFAOYSA-N,,,CHEMBL1951080,,
+[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl,3.69,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,,
+[O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.37,UICNBXVDHCBKCE-PUODRLBUSA-N,10477191.0,"cid is 10477191,compound_name is 2-chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,cid_paras is 10477191,Molecular_Weight is 419.9,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 419.0706549,Monoisotopic_Mass is 419.0706549,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 612,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",CHEMBL234951,,146463.0
+[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][#N][=C][Ring2][Ring1][O],Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1,3.1,UJBBWPQMJVUYPP-INIZCTEOSA-N,,,CHEMBL565079,,198737.0
+[O][C][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4,3.14,MWHQFRXYYJSIFR-UHFFFAOYSA-N,10542481.0,"cid is 10542481,compound_name is (3S)-3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol,cid_paras is 10542481,Molecular_Weight is 303.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 303.162314293,Monoisotopic_Mass is 303.162314293,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 467,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",CHEMBL317462,,59005.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCCCC3,-0.72,PXTMNXYTOSYHIH-UHFFFAOYSA-N,,,CHEMBL1951182,,344748.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][N][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][S],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1,0.34,AYXKDCNGRBXXLP-FQEVSTJZSA-N,,,CHEMBL2030960,,351899.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][=C][=O],COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O,3.05,PVVORTURQPBPEQ-UHFFFAOYSA-N,136420.0,This molecule is a natural product found in Myroxylon peruiferum and Ochna afzelii with data available.,CHEMBL13097,,
+[O][C][=N][C][=N][C][S][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][=Ring1][#Branch2],Oc1ncnc2scc(c3ccsc3)c12,2.25,DUKSWLVZNWKJAU-UHFFFAOYSA-N,,,CHEMBL1527751,,293670.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,1.51,SBZWCADMWCTYJD-QFIPXVFZSA-N,,,CHEMBL1940306,,342771.0
+[C][C@H1][Branch2][Ring1][N][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring1][=C][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,2.61,FLYNZEXUURBXAW-JTQLQIEISA-N,,,CHEMBL578201,,204193.0
+[O][=C][C][C][C][C][C][N][Ring1][#Branch1],O=C1CCCCCN1,-0.08,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][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],CCCSc1ncccc1C(=O)N2CCCC2c3ccncc3,1.95,VPMVCCJNDYXJJG-UHFFFAOYSA-N,,,CHEMBL2153181,,362829.0
+[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,1.34,AYPVPRGQTUGNOF-UHFFFAOYSA-N,,,CHEMBL1916276,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],Nc1ccc(cc1)c2nc3ccc(O)cc3s2,3.2,KYQOWAHXMWGEJG-UHFFFAOYSA-N,10444413.0,"cid is 10444413,compound_name is 2-(4-Aminophenyl)benzo[d]thiazol-6-ol,cid_paras is 10444413,Molecular_Weight is 242.30,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 242.05138412,Monoisotopic_Mass is 242.05138412,Topological_Polar_Surface_Area is 87.4,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 268,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",CHEMBL93884,,53069.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N,1.6,SPWKCUOJASZCNG-RTBURBONSA-N,,,CHEMBL2171986,,365869.0
+[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][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2,3.77,LORDFXWUHHSAQU-UHFFFAOYSA-N,5573.0,This molecule is a trihydroxybenzoic acid.,CHEMBL190044,,
+[C][O][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][N][N][=N][C][C][=C][Branch1][=Branch2][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1cc(ccc1N2CC[C@@H](O)C2)N3N=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,3.15,AEMKVXCCHGLFJH-MRXNPFEDSA-N,12002494.0,"cid is 12002494,compound_name is (R)-6-(4-chlorophenyl)-3-(4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl)thieno[3,2-d][1,2,3]triazin-4(3H)-one,cid_paras is 12002494,Molecular_Weight is 454.9,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 454.0866393,Monoisotopic_Mass is 454.0866393,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 692,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",CHEMBL469790,,
+[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,0.32,XCLSBAOOCPECMX-OFNKIYASSA-N,,,CHEMBL2165055,,
+[C][C][Branch1][C][C][Branch1][P][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23,2.92,SAGQYGYKRVWICY-UHFFFAOYSA-N,,,CHEMBL322479,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Clc1ccc(cc1)C(=O)Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4,1.92,PWQXCYLQJXYHMK-UHFFFAOYSA-N,15981292.0,"cid is 15981292,compound_name is 5-[(4-chlorobenzoyl)amino]-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 15981292,Molecular_Weight is 427.8,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 427.1047318,Monoisotopic_Mass is 427.1047318,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 590,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",CHEMBL2036736,,353078.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],COc1ccc(Oc2cccc(CN3CCCC(C3)N4C=C(C)C(=O)NC4=O)c2)cc1,3.17,ZUHDMPDIHXIVMC-UHFFFAOYSA-N,,,CHEMBL2179291,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)c1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.17,SUHCNXHLKUQVER-UHFFFAOYSA-N,,,CHEMBL2158823,,363411.0
+[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)c2ccccc2,1.2,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,,
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(N2CCN(CC2)C(=O)CCCc3ccncc3)c(Cl)c1,3.93,PFUAWQGDUFOVII-UHFFFAOYSA-N,,,CHEMBL1289785,,
+[C][O][C][=C][N][=C][Branch1][#Branch2][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1cnc(nc1N(C)C)c2ccccn2,1.9,HHWOVFWQFLUAJI-UHFFFAOYSA-N,,,CHEMBL1381135,,256237.0
+[C][Branch2][Ring1][=C][C][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(CCCCNc1cc(nc2ccccc12)c3ccccc3)CCCNc4cc(nc5ccccc45)c6ccccc6,2.27,FNIDRCPXJSYPFT-UHFFFAOYSA-N,,,CHEMBL528217,,
+[C][S][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2],CSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,1.2,LZRZLRDYRGYENN-UHFFFAOYSA-N,,,CHEMBL2177621,,366523.0
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][O][C][=C][N][=Ring1][Branch1],CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occn4,1.14,XZXICFZJBPQSLC-UHFFFAOYSA-N,,,CHEMBL475386,,178275.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1],CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CC6CCC(C5)O6,2.6,FMYZLWZNPIWZKB-UHFFFAOYSA-N,,,CHEMBL2325699,,377859.0
+[C][N][Branch2][Ring1][S][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][P][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,3.3,IFGKACWCWSTXBV-LEWJYISDSA-N,,,CHEMBL2010845,,348058.0
+[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,3.94,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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,2.34,JMGBVGDZPLNFAE-OAHLLOKOSA-N,,,CHEMBL2208428,,370608.0
+[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][#C],O=C(NCc1ccncc1)c2ccc(Oc3ccccc3C#N)cc2,2.57,SPHCZZBTYLIKMU-UHFFFAOYSA-N,,,CHEMBL1796293,,329337.0
+[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][S],CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,3.62,NTPXQERXVNATPJ-UHFFFAOYSA-N,,,CHEMBL1557436,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][=C][C][=C][Ring1][=C][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cscn5)ccc4C,2.06,CKXJLNSNPZFRGR-UHFFFAOYSA-N,,,CHEMBL2031236,,352019.0
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][S][=N][N][Ring2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],Cn1cncc1c2c3C(=O)N(CC4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67,4.33,LTQJNQDKHOMARK-UHFFFAOYSA-N,11670791.0,"cid is 11670791,compound_name is 2-[(6-Chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione,cid_paras is 11670791,Molecular_Weight is 516.0,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 515.1836508,Monoisotopic_Mass is 515.1836508,Topological_Polar_Surface_Area is 89.2,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 900,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",CHEMBL2087849,,358388.0
+[C][O][C][=C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][S][C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1,2.55,NKXJSCXEAVZSMF-UHFFFAOYSA-N,,,CHEMBL1235773,,228979.0
+[C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][C][C][N][Branch2][Branch1][Ring2][C][C][C@H1][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][Ring2][N][C][C][C][C][C][Ring1][=Branch1][=O],CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,2.78,OJNYEFLQZAKWEW-AREMUKBSSA-N,,,CHEMBL339051,,77234.0
+[O][B][N][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OB1N(C(=O)Nc2ccccc12)c3ccccc3,1.4,NWEVGXOPORMXMR-UHFFFAOYSA-N,,,CHEMBL168899,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][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(=O)N)(c1ccccc1)c2ccccn2)C(C)C,-0.54,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,,
+[N][C][=Branch1][Ring2][=N][C][#N][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][N],NC(=NC#N)c1sc(Nc2ccccc2)nc1N,2.91,OCAIUSXYDOHYOK-UHFFFAOYSA-N,4914117.0,"cid is 4914117,compound_name is 4-Amino-N-cyano-2-(phenylamino)thiazole-5-carboximidamide,cid_paras is 4914117,Molecular_Weight is 258.30,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 258.06876552,Monoisotopic_Mass is 258.06876552,Topological_Polar_Surface_Area is 141,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 356,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",CHEMBL578288,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F,-0.4,UTDANZPJNOWLLZ-GFCCVEGCSA-N,,,CHEMBL1778648,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][F][C][#N][C][Branch1][C][F][Branch1][C][F][F],OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F,-0.16,HKAAVWSTGFVPGS-UHFFFAOYSA-N,,,CHEMBL1778635,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][Branch1][#C][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][C][Ring2][Ring1][=Branch1][=O],COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@@H]4CC[C@H](CC4)OCCO)C2=O,2.2,XDLYKKIQACFMJG-WKILWMFISA-N,25033539.0,"This molecule has been used in trials studying the treatment of Cancer, Breast Neoplasms, Early Breast Cancer (Phase 2), and Advanced Breast Cancer (Phase 1b).",CHEMBL1234354,,
+[C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(Nc1ncnc2ccccc12)c3ccccc3,3.4,WIPBFPCDERGUGD-UHFFFAOYSA-N,,,CHEMBL1550278,,
+[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][#C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S][C][=Branch1][C][=O][O],CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,1.1,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,,
+[O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,2.28,BYUSHVMTXZIAER-QHCPKHFHSA-N,,,CHEMBL1807822,,331258.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],COc1ccccc1Cn2c(C)nc3ccccc23,3.47,MFEDHMSIAWGIGY-UHFFFAOYSA-N,940002.0,"CID is 940002,compound_name is 1-(2-methoxybenzyl)-2-methyl-1H-benzimidazole,cid_paras is 940002,Molecular_Weight is 252.31,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 252.126263138,Monoisotopic_Mass is 252.126263138,Topological_Polar_Surface_Area is 27,""Unit"":""Ų"",Heavy_Atom_Count is 19,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,Solubility is 37[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1310086,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][P],OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc4ccccc4F)c2)nc1,3.0,CHDHWRIOEXFMNA-UHFFFAOYSA-N,,,CHEMBL373364,,116932.0
+[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,-1.17,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
+[O][C][=Branch1][C][=O][C][C][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3,1.95,DLZZNQTXKPJOKN-IEBWSBKVSA-N,,,CHEMBL1233652,,
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-0.99,QEODWPGJXCSBCR-UHFFFAOYSA-N,,,CHEMBL2059196,,355692.0
+[C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,2.0,BFODPUUHEITNCL-KRWDZBQOSA-N,,,CHEMBL1934414,,
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][N],N(c1ccccc1)c2cc(Nc3ccccc3)[nH]n2,3.8,LINHOSSSJLYLGM-UHFFFAOYSA-N,,,CHEMBL1415894,,265185.0
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],COCCNC(=O)c1cccc(Nc2ncc3cc(ccc3n2)c4ccncc4)c1,3.21,DZBKGGPSLAGHOV-UHFFFAOYSA-N,,,CHEMBL2335875,,380313.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c2ccc(C)cc2,0.36,OZIJOODQXPEDBJ-UHFFFAOYSA-N,,,CHEMBL1916269,,
+[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,2.14,JPHCSQTXZXZBMR-RUYXUALKSA-N,,,CHEMBL1224139,,228521.0
+[O][=C][N][C][=Branch2][Ring1][C][=N][C][=Branch1][=Branch1][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(=NC(=C1C#N)c2ccccc2)SCCc3ccccc3,1.71,UXUGSRGUYLQZBM-UHFFFAOYSA-N,,,CHEMBL1082812,,
+[O][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4,1.19,HGMITUYOCPPQLE-UHFFFAOYSA-N,23056.0,"This molecule is a colorless liquid, odorless to fruity.",CHEMBL12980,,4185.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2,2.7,OFKPHZHFCFRCKG-UHFFFAOYSA-N,15992306.0,"cid is 15992306,compound_name is 3-[(5-bromo-2-thienyl)sulfonyl]-N-(o-tolyl)propionamide,cid_paras is 15992306,Molecular_Weight is 388.3,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 386.95985,Monoisotopic_Mass is 386.95985,Topological_Polar_Surface_Area is 99.9,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 463,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",CHEMBL1412343,,264279.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][Ring2][Ring1][C][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N(C)C)ncc2F,2.77,OZOUTOVDXHHQIZ-UHFFFAOYSA-N,,,CHEMBL453862,,170846.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cccc(c1)c2c[nH]c(n2)c3ccccc3,3.8,WEYUTGFDGHKVAY-UHFFFAOYSA-N,18673160.0,"cid is 18673160,compound_name is 4-(3-methoxyphenyl)-2-phenyl-1H-imidazole,cid_paras is 18673160,Molecular_Weight is 250.29,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 250.110613074,Monoisotopic_Mass is 250.110613074,Topological_Polar_Surface_Area is 37.9,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 278.0,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",CHEMBL296572,,
+[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(COc1ccccc1)c2ccccc2,2.87,KRSXGTAVHIDVPM-UHFFFAOYSA-N,222171.0,This molecule is a 2-aryloxyketone. It is functionally related to an acetophenone.,CHEMBL239513,,
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN(C)C,1.91,ISNQSRDOIQFDPT-UHFFFAOYSA-N,,,CHEMBL479445,,177619.0
+[C][O][C@@H1][C][C][C@@][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][Ring1][S][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N],CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(OCC(C)C)cc3C24N=C(C)C(=N4)N,3.4,BQDUISPSAOQZDJ-JOECNLHFSA-N,,,CHEMBL2152917,,362742.0
+[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][C][C][Ring1][Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCC4,3.13,XGPAXWVNLWKLEF-UHFFFAOYSA-N,,,CHEMBL299672,,29511.0
+[O][=C][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1CCOc2cc(COc3ccccc3)ccc12,3.0,LOURISIOISPYCO-UHFFFAOYSA-N,15420544.0,"cid is 15420544,compound_name is 7-(Phenoxymethyl)chroman-4-one,cid_paras is 15420544,Molecular_Weight is 254.28,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 254.094294304,Monoisotopic_Mass is 254.094294304,Topological_Polar_Surface_Area is 35.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 309,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",CHEMBL1682820,,
+[Cl][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],Clc1cccc2cn[nH]c12,2.33,WIYOYUQVNPTVQG-UHFFFAOYSA-N,,,CHEMBL247367,,153799.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=C][Ring2][Ring1][N],CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1,2.8,HREXSEDWNZLPCX-UHFFFAOYSA-N,,,CHEMBL2010834,,348047.0
+[C][O][C][C][N][C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,-0.54,YZGKJDAFHUVRRH-SFHVURJKSA-N,,,CHEMBL1945293,,343426.0
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],Cn1cncc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56,3.16,KESMOWDPGATUGY-UHFFFAOYSA-N,,,CHEMBL1652588,,319002.0
+[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3,2.91,VBVRORJVJBTVBX-HNNXBMFYSA-N,,,CHEMBL190812,,113303.0
+[Cl][C][=C][C][=C][Branch1][P][C][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,1.55,YVDKBJBYBPODBK-UHFFFAOYSA-N,,,CHEMBL235392,,
+[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)n1,0.2,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][=C][C][Branch2][Ring2][Branch1][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][O][C][=O][=C][Branch1][C][C][C][=N][Ring2][Ring1][=N],Cc1cc(CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O)c(C)cn1,1.43,FUEVUWZQRYWTIH-UHFFFAOYSA-N,,,CHEMBL1784338,,328157.0
+[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ncc(F)cn4,2.47,PFXXPRYKFJNBAN-QMMMGPOBSA-N,,,CHEMBL1650698,,318587.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][N][Ring1][=Branch1][C][C][C][O][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C],CC(=O)Nc1ccc2c(c1)c(cn2CCCO)c3cc(NC4CC4)n5ncc(C#N)c5n3,2.48,OAKYYFZNZIPXEQ-UHFFFAOYSA-N,,,CHEMBL2062583,,355973.0
+[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][N][=C][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch1][C][=Branch1][C][=O][O],CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,-0.45,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][Branch1][C][C][Ring1][Ring1][C][=N][C][=Branch2][Ring1][S][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1],CC1(CC1)c2nc(ncc2C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4)N6CCOCC6,2.0,YKOIHNGPJULCAM-KZHQWQGASA-N,,,CHEMBL2158534,,363267.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][S][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1],COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3N(C)SC(=O)c3c2)c1,2.6,WSDBCZFGPGHNDE-UHFFFAOYSA-N,,,CHEMBL492234,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O],COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,3.5,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,,
+[C][N][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CNCCCC12CCC(c3ccccc13)c4ccccc24,0.89,QSLMDECMDJKHMQ-UHFFFAOYSA-N,4011.0,This molecule is a member of anthracenes.,CHEMBL21731,,
+[O][C][=C][C][=Branch1][O][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1cc(nc2ccnn12)c3ccccc3,1.3,WTXZHEFXYVLIDI-UHFFFAOYSA-N,,,CHEMBL346528,,
+[F][C][=C][C][=Branch2][Ring1][Branch1][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],Fc1cc(cc(F)c1C2=CCN(CC2)C=O)N3C[C@H](COc4ccon4)OC3=O,2.01,PAKMUOFMBAPGIG-CQSZACIVSA-N,,,CHEMBL133501,,
+[C][C][Branch1][Ring1][C][#C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][=Branch2][=C][Ring1][P][C][Ring2][Ring1][#Branch2][=O][C][=C][N][=C][N][Ring1][Branch1][C],CC(C#C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C,3.59,GXKBYITWIIEZIQ-UHFFFAOYSA-N,,,CHEMBL2087854,,358393.0
+[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3,0.18,GMFBGMFMMAVODH-INIZCTEOSA-N,11640298.0,"cid is 11640298,compound_name is (S)-2-(4-chloro-2-((3-methyl-4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11640298,Molecular_Weight is 416.9,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 416.1502850,Monoisotopic_Mass is 416.1502850,Topological_Polar_Surface_Area is 70.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 555,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",CHEMBL1689126,,
+[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Br][=N][NH1][Ring2][Ring1][#Branch1],COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1,2.6,WMZWKZSZFLNJAR-ZETCQYMHSA-N,,,CHEMBL1650728,,318597.0
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P],Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(F)c2,1.3,VWXCBIYKAIQGAT-HDJSIYSDSA-N,,,CHEMBL2178942,,367094.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C],COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1,2.1,UFFMLXIMOZMLNJ-UHFFFAOYSA-N,,,CHEMBL1800528,,329922.0
+[C][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][C][=N][C][C][O][Ring1][Branch1][O][N][=Ring2][Ring1][=Branch1],Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,3.72,TUGBWRGTMLOFAX-UHFFFAOYSA-N,129539.0,This molecule is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Known drug targets of This molecule include genome polyprotein.,CHEMBL143305,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][=C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1,1.72,DJFZOPTYMZKMLN-UHFFFAOYSA-N,,,CHEMBL2326481,,378381.0
+[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][Ring2][Ring1][=Branch1][Ring1][P],COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,1.65,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][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][=C][Ring2][Ring1][=C],CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2,3.7,QADPYRIHXKWUSV-UHFFFAOYSA-N,53235510.0,"These molecules is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas.",CHEMBL1852688,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34,2.2,MTLMDZJUGDUTCP-PTGPVQHPSA-N,,,CHEMBL2171169,,365648.0
+[C][C][N][Branch1][Ring1][C][C][C][C][C][C][N][C][=N][C][=C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][=C][Ring1][O][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl],CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl,2.04,DNVFTXQYIYFQBW-UHFFFAOYSA-N,,,CHEMBL2216830,,370656.0
+[C][C][S][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][O][=Ring1][=N],CCSc1c(Cc2ccccc2C(F)(F)F)sc3N(CC(C)C)C(=O)N(C)C(=O)c13,4.49,MIAXOMOVNFGVNO-UHFFFAOYSA-N,24825250.0,"cid is 24825250,compound_name is 5-(ethylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825250,Molecular_Weight is 456.5,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 456.11530481,Monoisotopic_Mass is 456.11530481,Topological_Polar_Surface_Area is 94.2,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 646.0,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",CHEMBL381098,,126970.0
+[C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][=N][NH1][C][=Ring1][=Branch1][N][C][=C][Ring1][=C],COc1ccc(Cc2c(N)n[nH]c2N)cc1,0.2,KPHPMNHOOYVICO-UHFFFAOYSA-N,10465965.0,"cid is 10465965,compound_name is 3,5-diamino-4-(4-methoxybenzyl)-1H-pyrazole,cid_paras is 10465965,Molecular_Weight is 218.26,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 218.11676108,Monoisotopic_Mass is 218.11676108,Topological_Polar_Surface_Area is 90,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 218,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",CHEMBL284275,,
+[C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],CCN(CCN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3,2.0,YLBFKSSPFIKDLO-UHFFFAOYSA-N,,,CHEMBL2177167,,366243.0
+[C][C][=C][N][Branch2][Ring2][Branch2][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=Branch1][C][=O][N][C][Ring2][Ring1][=C][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C(=O)NC1=O,1.49,JSINAUYMOGMNAG-INIZCTEOSA-N,,,CHEMBL2331746,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][#Branch1][C][C][Ring1][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1Oc2ccccc2C3=NN(CC13)c4ccccc4,4.28,DATNOZAQAIEORG-UHFFFAOYSA-N,,,CHEMBL1712280,,
+[C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][C][=Ring1][=Branch2],CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1,-0.95,VMXUWOKSQNHOCA-UHFFFAOYSA-N,5039.0,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.,CHEMBL1790041,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4,1.64,WQYYIHSCYVKVIN-UHFFFAOYSA-N,,,CHEMBL1184060,,
+[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],FC(F)c1nc2ccccc2[nH]1,2.02,PURNIHSRWGYONZ-UHFFFAOYSA-N,,,CHEMBL1502799,,
+[O][C@@H1][Branch2][Ring1][N][C][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N],O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc3cccc(c3)C#N,3.09,DPJWTHMHDTUYEX-IBGZPJMESA-N,,,CHEMBL2208436,,370616.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,2.18,ZJODRBGRKHPTDB-UHFFFAOYSA-N,,,CHEMBL480445,,177538.0
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1ccccc1OC(=O)c2cccc3ccccc23,4.4,ZVYNZOQFCLCEBZ-UHFFFAOYSA-N,,,CHEMBL1392670,,259086.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1],COc1ccccc1CNc2cc(C)ccn2,3.28,DQTYKRWNTJBXSF-UHFFFAOYSA-N,,,CHEMBL1455477,,275296.0
+[N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P],Nc1nc(Nc2cccc(Br)c2)c3nc[nH]c3n1,3.04,JPVDTQHICMAEST-UHFFFAOYSA-N,,,CHEMBL1939414,,342333.0
+[N][C][=C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],Nc1c2CCN(c3ccccc3)c2nc4ccc(Br)cc14,3.12,DNFFJORSUVCABG-UHFFFAOYSA-N,,,CHEMBL1617016,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccc(C)cc2)c3ccc(C)cc3,0.06,KSPFXCDJIGBEQP-UHFFFAOYSA-N,,,CHEMBL2207600,,370363.0
+[O][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],OC(C(=O)c1ccc(F)cc1)c2ccc(F)cc2,2.49,VGZHWXAFILGMSR-UHFFFAOYSA-N,,,CHEMBL244213,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(C)C[C@H](N)c1oc(nn1)S(=O)(=O)Cc2ccc(F)cc2,1.11,OBQXZDOJHLJHCX-LBPRGKRZSA-N,,,CHEMBL404957,,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(C)COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3,2.81,QHAUVGUPQQFAJT-UHFFFAOYSA-N,,,CHEMBL520252,,178205.0
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],COc1ccc(OC)c(CNC(=O)c2cccnc2Oc3ccccc3)c1,3.52,CZRGSUVBZMHYLX-UHFFFAOYSA-N,,,CHEMBL190747,,113142.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][C][=C][N][C][=Branch1][C][=O][N][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6,2.5,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][Branch2][Ring1][#C][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3)c5ccccc5,4.48,GAELJTQGYRTLNW-UHFFFAOYSA-N,,,CHEMBL1499868,,286513.0
+[Cl][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,1.33,RZIVGMQLIWOSLN-UHFFFAOYSA-N,15983677.0,"cid is 15983677,compound_name is 6-[({1-[2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15983677,Molecular_Weight is 471.9,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 471.1673320,Monoisotopic_Mass is 471.1673320,Topological_Polar_Surface_Area is 96,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 706,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",CHEMBL1824042,,333947.0
+[O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,1.83,FOQNONLDPFMOKP-UHFFFAOYSA-N,,,CHEMBL2158827,,363415.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1OC,3.6,UMSGSJIQAZSBTJ-UHFFFAOYSA-N,,,CHEMBL520925,,177456.0
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)C4CCC4,3.2,HCQDGTHSLFFEBG-UHFFFAOYSA-N,,,CHEMBL181502,,108444.0
+[N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][#C][N],NC(=N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N,-0.56,VKJRORJILYHOSA-UHFFFAOYSA-N,,,CHEMBL1962631,,
+[N][C][=C][Branch1][=N][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][=C][Branch1][=N][N][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1][C][#N],Nc1c(NC2CC3CCC2C3)nc(nc1N4CCOCC4)C#N,3.53,CAEDNKKZJRIJKC-UHFFFAOYSA-N,,,CHEMBL470915,,173454.0
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4c(F)cccc4F,4.3,PAVCWKDOSVFPAN-UHFFFAOYSA-N,,,CHEMBL1163803,,
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4,2.88,XQPFDQVEBGYLHB-UHFFFAOYSA-N,11675388.0,"cid is 11675388,compound_name is 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide,cid_paras is 11675388,Molecular_Weight is 384.9,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 384.1465370,Monoisotopic_Mass is 384.1465370,Topological_Polar_Surface_Area is 99.9,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 518,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",CHEMBL598194,,208993.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,3.08,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,,
+[C][C][=N][C][=C][Branch1][#Branch2][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2],Cc1ncc(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,1.0,JEYLNWQDTLWEBW-HDJSIYSDSA-N,,,CHEMBL2178954,,367105.0
+[C][N][N][=C][N][=C][Ring1][Branch1][C][O][C][=N][N][C][=Branch2][Ring1][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F,2.4,BQDUNOMMYOKHEP-UHFFFAOYSA-N,,,CHEMBL373250,,122222.0
+[C][N][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2,1.89,RTHCYVBBDHJXIQ-INIZCTEOSA-N,1548968.0,This molecule is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and This molecule]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (R)-fluoxetine.,CHEMBL1169388,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl,1.52,STXMJDYUJFBELE-UHFFFAOYSA-N,,,CHEMBL2171046,,365615.0
+[O][=C][C][=C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1C=COc2cc(OCc3ccccc3)ccc12,3.33,YWVWZOJGNFBRHJ-UHFFFAOYSA-N,,,CHEMBL144960,,86338.0
+[O-1][S+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2],[O-][S+](c1ccccc1)c2ccc3nnnn3n2,0.79,JFSXSNSCPNFCDM-UHFFFAOYSA-N,3906779.0,This molecule is a sulfoxide.,CHEMBL271023,,165959.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][N][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][F][F],[O-][N+](=O)c1ccc2OC(CN(c2c1)c3cccc[n+]3[O-])(C(F)F)C(F)F,3.2,LIKAVDUPUINJPY-UHFFFAOYSA-N,,,CHEMBL90531,,
+[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)cc1,0.1,VHYCDWMUTMEGQY-UHFFFAOYSA-N,2405.0,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.,CHEMBL645,,
+[C][C][=N][C][=C][Branch2][Ring1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N],Cc1ncc(nc1c2ccc(cc2)[C@@H]3CC[C@H](CC3)C(=O)O)C(=O)N,0.22,VTFSQAMIYVLXMY-CTYIDZIISA-N,,,CHEMBL2178950,,367102.0
+[N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2],Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,2.0,SWXIKLMDWGQGKU-UHFFFAOYSA-N,,,CHEMBL2178393,,366887.0
+[C][O][C][=C][C][Branch1][P][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Ring1][S][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],COc1cc(OC2CCN(CC2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,4.0,RNGFVIWQFGXUID-UHFFFAOYSA-N,,,CHEMBL1809049,,331671.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],COc1ccc(cc1)C2=CC(=O)c3ccccc3N2,2.71,YKUDSEKRLNZNTN-UHFFFAOYSA-N,9547801.0,"CID is 9547801,compound_name is 2-(4-Methoxyphenyl)-4-quinolinol,cid_paras is 9547801,Molecular_Weight is 251.28,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 251.094628657,Monoisotopic_Mass is 251.094628657,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 369.0,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",CHEMBL1373079,,
+[C][O][C][\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][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][\C][=Branch2][Ring2][=Branch1][=C][/C][=C][/C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][C][Ring2][Ring2][=C][C][\C],COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C,0.7,BTVYFIMKUHNOBZ-AEZIOYLSSA-N,,,CHEMBL74380,,
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][#N][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring2][C][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)C#N)c3C1=O,3.67,CFJFLGFKZVSNPA-UHFFFAOYSA-N,,,CHEMBL257600,,160850.0
+[C][N][S][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CN1SC(=NC1=O)NC(=O)c2cccc(Cl)c2,0.87,QSVODSMJXQAITH-UHFFFAOYSA-N,1486941.0,This molecule is a carbonyl compound and an organohalogen compound.,CHEMBL1362558,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][N][Ring1][Branch1][C],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nccn4C,2.83,YLQZACBCJBUTDN-UHFFFAOYSA-N,,,CHEMBL2059861,,355886.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N,0.82,VAZAPHZUAVEOMC-UHFFFAOYSA-N,2746.0,"This molecule is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It is functionally related to a 1,2-phenylenediamine., This molecule has been used in trials studying the treatment of Lung Cancer, Multiple Myeloma, and Pancreatic Cancer., This molecule is an orally bioavailable substituted benzamide derivative with potential antineoplastic activity. This molecule inhibits histone deacetylation, which may result in histone hyperacetylation, followed by the induction of differentiation, the inhibition of cell proliferation, and apoptosis in susceptible tumor cell populations.",CHEMBL235191,,
+[O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1],Oc1ccc2C(=O)C=C(Oc2c1)N3CCOCC3,1.0,ULTRFFGNTUDFJW-UHFFFAOYSA-N,11715743.0,"cid is 11715743,compound_name is 7-Hydroxy-2-(morpholin-4-yl)chromen-4-one,cid_paras is 11715743,Molecular_Weight is 247.25,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 247.08445790,Monoisotopic_Mass is 247.08445790,Topological_Polar_Surface_Area is 59,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 362,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",CHEMBL197536,,121205.0
+[O][C][=N][C][=Branch1][N][=N][C][C][C][S][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F,3.07,KLGQSVMIPOVQAX-UHFFFAOYSA-N,135418940.0,"This molecule is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.",CHEMBL1086580,,220900.0
+[Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1],Clc1ccc(N2CCN(CC2)C(=O)COCc3cscn3)c(Cl)c1,3.07,BIXHLDRPZYPCAH-UHFFFAOYSA-N,,,CHEMBL1290331,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],Oc1ccc(cc1)N2C=Nc3cc(O)ccc3C2=O,1.6,NECCEJFVHJYYDA-UHFFFAOYSA-N,11579721.0,"CID is 11579721,compound_name is 7-Hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroquinazolin-4-one,cid_paras is 11579721,Molecular_Weight is 254.24,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 254.06914219,Monoisotopic_Mass is 254.06914219,Topological_Polar_Surface_Area is 73.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 377.0,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",CHEMBL203370,,125864.0
+[O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1ccccc1CNCCc2ccccc2F)c3ccc(O)c4NC(=O)Sc34,1.58,XXPNWYXHQVWMTB-QHCPKHFHSA-N,,,CHEMBL1945035,,343328.0
+[O][C][C][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O,2.62,POPXTQJORVQTRM-UHFFFAOYSA-N,,,CHEMBL551360,,
+[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,3.37,FGOCJZANGVRDDB-UHFFFAOYSA-N,,,CHEMBL1783284,,327715.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][NH1][Ring1][Branch1],Clc1ccccc1c2cnn[nH]2,2.68,PINMMJBKQZJEDY-UHFFFAOYSA-N,,,CHEMBL1909734,,337192.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-],1.7,NTFJJPIFMVYTIW-UHFFFAOYSA-N,,,CHEMBL1481866,,281921.0
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],NC(=O)Nc1cc(sc1C(=O)N)c2cccc(O)c2,2.21,GIDGPFNZBRRNRV-UHFFFAOYSA-N,,,CHEMBL1831079,,335345.0
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,-0.37,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][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][N][=C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][=C][Ring2][Ring1][Branch1][N][C][Ring2][Ring1][=Branch2][=O],COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2NC1=O,2.49,GIORSQFHUSECME-MRVPVSSYSA-N,,,CHEMBL272105,,165257.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C],COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1,3.11,JGFZPZGREYNUPH-UHFFFAOYSA-N,,,CHEMBL1940108,,342641.0
+[C][C][C][C][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][N][Ring1][=C][C][Ring1][N][=Ring1][#Branch1][C][=Branch1][C][=O][O],CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O,0.74,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,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][N][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc(Cl)c3Cl)c2C(=O)N4CC[C@@H](O)C4,1.61,NEQSVLABUJREKW-GFCCVEGCSA-N,24825272.0,"cid is 24825272,compound_name is 6-[(4,5-dichloro-2-methyl-1H-imidazol-1-yl)methyl]-5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825272,Molecular_Weight is 514.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 513.1004309,Monoisotopic_Mass is 513.1004309,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 807.0,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",CHEMBL205245,,126923.0
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ncc(C#N)s4,1.2,OQOOOJVROUBAQY-HZPDHXFCSA-N,,,CHEMBL2070946,,357544.0
+[C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][C],Cc1ccc(NC(=N)N)cc1C,-1.34,IQTNVAFSMUHIRD-UHFFFAOYSA-N,10773310.0,"cid is 10773310,compound_name is N-(3,4-dimethylphenyl)guanidine,cid_paras is 10773310,Molecular_Weight is 163.22,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 163.110947427,Monoisotopic_Mass is 163.110947427,Topological_Polar_Surface_Area is 64.4,""Unit"":""Ų"",Heavy_Atom_Count is 12,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 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL443320,,
+[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],Clc1ccc(cc1C(=O)NCC2CCCCC2)N3N=CC(=O)NC3=O,1.26,IMCCOPOXIDIESM-UHFFFAOYSA-N,,,CHEMBL1779497,,
+[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(Oc1ccccc1)N2CCOCC2,1.3,SVWBBVZRYSQHPF-UHFFFAOYSA-N,,,CHEMBL1332736,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CC(C)(C#N)c1cnc(s1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,1.9,GVFZKOCFOOBUQV-IAGOWNOFSA-N,,,CHEMBL2070948,,357546.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],FC(F)(F)c1nnc2ccc(nn12)N3CCCCC3,3.0,OIIAVBIQRXMPKJ-UHFFFAOYSA-N,683253.0,"CID is 683253,compound_name is 6-(1-Piperidinyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine,cid_paras is 683253,Molecular_Weight is 271.24,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 271.10447989,Monoisotopic_Mass is 271.10447989,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 318.0,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",CHEMBL1732699,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O,0.21,PNYMKZXVOIBSMP-UHFFFAOYSA-N,,,CHEMBL1917433,,339119.0
+[C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2,1.55,LYAULIIFPDSAKW-UHFFFAOYSA-N,7594067.0,"CID is 7594067,compound_name is N-propyl-2-(5-pyrrolidin-1-ylsulfonylpyridin-2-yl)sulfanylacetamide,cid_paras is 7594067,Molecular_Weight is 343.5,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 343.10243389,Monoisotopic_Mass is 343.10243389,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 458.0,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",CHEMBL2141746,,
+[C][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCOCC6,2.82,SMSWJYWJBIOKNH-LJQANCHMSA-N,,,CHEMBL256576,,159713.0
+[C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],COc1ccc(Cn2cc3N(CC(C)C)C(=O)N(C)C(=O)c3c2)cc1,3.52,DTFISVVKXQHVKF-UHFFFAOYSA-N,,,CHEMBL87388,,
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][=N][C][=N][Ring1][Branch1],COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn4cncn4,3.2,SXCPGBVLGDVEHO-UHFFFAOYSA-N,,,CHEMBL150606,,90843.0
+[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)c2c(O)c(Cl)cc(Cl)c2OC,1.09,WAOQONBSWFLFPE-VIFPVBQESA-N,3033769.0,This molecule is a member of salicylamides.,CHEMBL8809,,
+[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=C][N][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C],CC(=O)Nc1nc(C)c(s1)c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2,0.55,IGQXOMRFMBZFBD-UHFFFAOYSA-N,11647899.0,"cid is 11647899,compound_name is N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide,cid_paras is 11647899,Molecular_Weight is 441.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 5,Exact_Mass is 441.03993107,Monoisotopic_Mass is 441.03993107,Topological_Polar_Surface_Area is 179,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 679,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",CHEMBL1233655,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4ccc(cc34)C(F)(F)F,1.78,ZCNGPVKGHKYTQX-UHFFFAOYSA-N,,,CHEMBL384962,,
+[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CSc1ncccc1C(=O)Nc2nccs2,1.43,WSHGOLKXFFKTHY-UHFFFAOYSA-N,2679179.0,"CID is 2679179,compound_name is 2-(methylsulfanyl)-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide,cid_paras is 2679179,Molecular_Weight is 251.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 251.01870427,Monoisotopic_Mass is 251.01870427,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 252.0,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 >37.7[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1542764,,
+[C][C][O][C][=N][C][=C][Branch1][C][C][C][N][C][=Branch2][Ring1][P][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][#N][C][Ring2][Ring1][Branch1][=Ring1][S][C][=Branch1][C][=O][N][C],CCOc1ncc(C)c2NC(=C([C@@H](c3ccc(cc3OC)C#N)c12)C(=O)N)C,2.51,BTBHLEZXCOBLCY-QGZVFWFLSA-N,60150535.0,"This molecule is a mineralocorticoid receptor antagonist indicated to reduce the risk of sustained decline in glomerular filtration rate, end stage kidney disease, cardiovascular death, heart attacks, and hospitalization due to heart failure in adults with chronic kidney disease associated with type II diabetes mellitus. Patients with kidney disease, would originally be given [spironolactone] or [eplerenone] to antagonize the mineraclocorticoid receptor. Spironolactone has low selectivity and affinity for the receptor; it dissociates quickly and can also have effects at the androgen, progesterone, and glucocorticoid receptors. Eplerenone is more selective and has longer lasting effects. More selective nonsteroidal mineralocorticoid antagonists such as [apararenone], [esaxerenone], and finerenone were later developed. So far, finerenone is the only nonsteroidal mineralocorticoid receptor antagonist to be FDA approved.  Finerenone was granted FDA approval on 9 July 2021, followed by the EMA approval on 11 March 2022.",CHEMBL2181927,,
+[C][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cc1nc2ccc(Cl)cn2c1c3ccnc(N)n3,2.49,HLCLCIHQZZSHDC-UHFFFAOYSA-N,,,CHEMBL2334590,,379879.0
+[C][C][C][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2,2.31,WZHCOOQXZCIUNC-UHFFFAOYSA-N,2893.0,"This molecule is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It is functionally related to a mandelic acid and a 3,3,5-trimethylcyclohexanol.",CHEMBL1480987,,
+[C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC(=O)C1CCCCN1C)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,3.34,DNLHCDOKNZPOJU-ICCFGIFFSA-N,145980866.0,"cid is 145980866,compound_name is (2R)-1-methyl-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide,cid_paras is 145980866,Molecular_Weight is 466.6,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 466.2481096,Monoisotopic_Mass is 466.2481096,Topological_Polar_Surface_Area is 83,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 676.0,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",CHEMBL2335898,,380336.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Branch1][Branch2][C][C][C][=C][Branch2][Ring2][Ring1][NH1][C][S][C][=Branch1][#Branch1][=C][C][Ring1][Branch2][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring2][Ring2],CN(C)C(=O)CN1CCN(CCc2c([nH]c3sc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6)CC1,4.13,VPZCRWKFXSQLLK-UHFFFAOYSA-N,,,CHEMBL401193,,157062.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C,3.12,AYWNCKNJOIZDHZ-FFZOFVMBSA-N,,,CHEMBL1950851,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5,2.2,LODATPFQIYRJKC-UHFFFAOYSA-N,,,CHEMBL2035030,,352568.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C)C(=O)C(F)(F)F,1.77,VPARDDNYEIUZKA-UHFFFAOYSA-N,,,CHEMBL111955,,66146.0
+[C][C@@H1][C][N][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F,1.5,IWFSHKKFDSWNLZ-BWACUDIHSA-N,6102761.0,"cid is 6102761,compound_name is 4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile,cid_paras is 6102761,Molecular_Weight is 383.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 383.14567599,Monoisotopic_Mass is 383.14567599,Topological_Polar_Surface_Area is 84.6,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 637,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",CHEMBL316388,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P][C][#N],CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(=O)O)c3C#N,2.5,SXFYSRMCZRZBKE-MRXNPFEDSA-N,11698194.0,"cid is 11698194,compound_name is N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine,cid_paras is 11698194,Molecular_Weight is 455.5,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 455.16451973,Monoisotopic_Mass is 455.16451973,Topological_Polar_Surface_Area is 95.2,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 734,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",CHEMBL248380,,153590.0
+[Cl][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccc(CC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,1.49,VPHJZPZBRPTDJE-UHFFFAOYSA-N,,,CHEMBL235581,,
+[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(c(nc2ccccc12)c3ccccc3)S(=O)(=O)C)c4ccccc4,3.17,XUXIBWRIMCCUMW-NRFANRHFSA-N,,,CHEMBL1682940,,
+[F][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],Fc1ccc(NC(=O)c2cccnc2Oc3ccccc3)cc1,3.19,AWFHFGVGTBHVPI-UHFFFAOYSA-N,,,CHEMBL1471868,,
+[C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC(CN1CCCCC1)C(=O)c2ccc(C)cc2,1.65,FSKFPVLPFLJRQB-UHFFFAOYSA-N,5511.0,This molecule is an aromatic ketone.,CHEMBL1076211,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C],CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Nc3ccc(nc3C)S(=O)(=O)C)c2C,2.8,BTVNNMSDLVBWRW-UHFFFAOYSA-N,,,CHEMBL1951022,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch2][Ring1][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][Ring2][Ring1][#Branch2][Ring1][=Branch1],Cc1ccccc1c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c5ccccc25,3.89,STISJUSFFZAZMP-UHFFFAOYSA-N,,,CHEMBL1987793,,
+[C][C@@H1][Branch2][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](NCc1ccccc1c2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2)c5ccccc5,2.28,XNZJTBRCBWPOTP-PBBNMVCDSA-N,,,CHEMBL1947155,,344136.0
+[N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][C],Nc1nc(Nc2ccc(F)c(Cl)c2)c3nc[nH]c3n1,2.75,WZARUZRRIMOQSV-UHFFFAOYSA-N,16422721.0,"CID is 16422721,compound_name is 6-N-(3-chloro-4-fluorophenyl)-7H-purine-2,6-diamine,cid_paras is 16422721,Molecular_Weight is 278.67,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 278.0483001,Monoisotopic_Mass is 278.0483001,Topological_Polar_Surface_Area is 92.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,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",CHEMBL1939418,,342337.0
+[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch1][#C][C@@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][Ring1][=N][=N][Ring2][Ring1][O],CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](O)[C@@H](O)[C@H]5O)c4n1,3.97,BJHIZNMMXXDOOK-REVTZOBFSA-N,,,CHEMBL398295,,156374.0
+[C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=Branch1][=Branch2][=N][C][Ring1][=Branch1][Branch1][C][C][C][N][N],CSc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N,-0.84,GYXWUBHCYWWAOK-UHFFFAOYSA-N,,,CHEMBL174107,,
+[C][C@@H1][N][S@@][=Branch1][C][=O][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3ccc(C)cc3,1.6,ITZBEQGOAOHOQM-LAJNKCICSA-N,,,CHEMBL2089280,,
+[N][C][=N][C][Branch1][C][N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Nc1nc(N)nc(n1)c2cccc(c2)C(F)(F)F,2.4,YMIFDDZCSSDQHL-UHFFFAOYSA-N,,,CHEMBL139347,,
+[C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][C][N][Branch1][Branch1][C][C][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][Ring2][Ring1][O],Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1,3.39,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,,
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Fc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.79,FGWSLMPEBIIYTF-UHFFFAOYSA-N,,,CHEMBL2171034,,365603.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)Cc3ccccc3,1.01,FSYMRBYJPOBPII-UHFFFAOYSA-N,11546947.0,"cid is 11546947,compound_name is 2-(2-((4-(Benzylsulfonyl)-1,4-diazepan-1-yl)methyl)-4-chlorophenoxy)acetic acid,cid_paras is 11546947,Molecular_Weight is 453.0,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 452.1172708,Monoisotopic_Mass is 452.1172708,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 650,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",CHEMBL1689115,,
+[Cl][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=N][Ring1][=Branch1],Clc1cccc(c1Cl)n2nnnc2NCc3ccccc3Oc4ccccn4,3.62,GMVNBKZQJFRFAR-UHFFFAOYSA-N,,,CHEMBL1628691,,315872.0
+[C][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,2.36,WEUCDJCFJHYFRL-UHFFFAOYSA-N,3627.0,This molecule is a diarylmethane.,CHEMBL1515447,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],Clc1ccccc1CCNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O,1.29,KTRDEDJKFRJUOH-UHFFFAOYSA-N,,,CHEMBL559968,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccccn4)C3=O,1.1,HCXLFCARRRQPOB-UHFFFAOYSA-N,,,CHEMBL1180299,,
+[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC(=O)[C@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,2.15,OQQHJQAFUOXHSI-IQGLISFBSA-N,,,CHEMBL2335897,,380335.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cccc4ncccc34)c2C(=O)N5CC[C@@H](O)C5,1.98,FHYIMZUERWPLHA-QGZVFWFLSA-N,24825267.0,"cid is 24825267,compound_name is 5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-1-(2-methylpropyl)-6-(quinolin-5-ylmethyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825267,Molecular_Weight is 492.6,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 492.18312656,Monoisotopic_Mass is 492.18312656,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 840.0,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",CHEMBL204476,,127023.0
+[C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][#N],C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N,3.5,DPGSGMKMVPXXPU-NUEKZKHPSA-N,,,CHEMBL2164680,,364639.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F,1.17,YGKAYCUQLTYXSM-UHFFFAOYSA-N,10457598.0,"cid is 10457598,compound_name is 2-[2-oxo-6-phenyl-3-(sulfamoylamino)pyridin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide,cid_paras is 10457598,Molecular_Weight is 474.5,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 474.11847544,Monoisotopic_Mass is 474.11847544,Topological_Polar_Surface_Area is 147,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 916,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",CHEMBL109396,,66132.0
+[O][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][#Branch1],OC(=O)C1CCN(CC1)c2ncccc2c3ccc(Cl)c(c3)C(=O)NCC4CCCCCC4,2.53,BIBCEJXKTMYFRC-UHFFFAOYSA-N,11540045.0,"cid is 11540045,compound_name is 1-[3-[4-Chloro-3-(cycloheptylmethylcarbamoyl)phenyl]pyridin-2-yl]piperidine-4-carboxylic acid,cid_paras is 11540045,Molecular_Weight is 470.0,XLogP3 is 5.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 469.2132196,Monoisotopic_Mass is 469.2132196,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,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 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL551765,,
+[Cl][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=N][S][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1,1.13,UCAIEVHKDLMIFL-UHFFFAOYSA-N,2790.0,"This molecule is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It is a member of imidazoles, an imidothiocarbamic ester and an organochlorine compound. It is a conjugate base of a clobenpropit(2+).",CHEMBL14690,,5142.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1],Cc1ccc(cc1)c2cccc(c2)c3nn[nH]n3,1.3,LSIHYXGBAHHPTI-UHFFFAOYSA-N,,,CHEMBL2089276,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],Cc1ccc2c(n1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,0.35,RGLMTNLVFGMAHA-UHFFFAOYSA-N,,,CHEMBL1917461,,
+[C][N][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],CN(C1CCN(C)CC1)c2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2,1.8,NLYDRENNWCTRBV-UHFFFAOYSA-N,,,CHEMBL366080,,110857.0
+[C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][S][C][C@H1][Branch1][C][C][C][C][C@H1][Branch1][C][C][O],CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O,3.2,VFGBXFZXJAWPOE-XLHBGBJPSA-N,12096747.0,"cid is 12096747,compound_name is cyclo[Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle-Ser-D-Thr],cid_paras is 12096747,Molecular_Weight is 655.8,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 11,Exact_Mass is 655.41562841,Monoisotopic_Mass is 655.41562841,Topological_Polar_Surface_Area is 204,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 1040,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",CHEMBL306262,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)c3ccccc3,0.82,UNVXHOVOKUNSOF-VDGAXYAQSA-N,,,CHEMBL1950724,,
+[C][C][=C][N][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch2],Cc1cnc([nH]1)c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2,3.19,GMVNSGUKXHWVSS-UHFFFAOYSA-N,,,CHEMBL2059864,,355889.0
+[O][=C][Branch1][=C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCCSCc1ccccc1)c2ccccc2,3.3,LLVRQLGBXXYQQX-UHFFFAOYSA-N,,,CHEMBL1165028,,
+[O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.5,YDRCHQQFHSPVMO-RUZDIDTESA-N,,,CHEMBL2158836,,363424.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ccccc34)c2C(=O)N5CC[C@@H](O)C5,2.35,UHNVWCCKBJDIGZ-MRXNPFEDSA-N,,,CHEMBL205807,,126920.0
+[C][C@H1][Branch2][Ring1][#Branch2][N][C][=C][N][=C][Branch1][C][C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1cnc(C)c(Nc2cc(C)[nH]n2)n1)c3ccc(F)cn3,1.73,OGOUUWVUPLCXQA-JTQLQIEISA-N,,,CHEMBL576068,,204146.0
+[C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2],C(CN1CCCCC1)C2CCc3cc(OCc4ccc(cc4)c5ccccc5)ccc3C2,3.3,ICEDUXJQWPWGLP-UHFFFAOYSA-N,,,CHEMBL142715,,85360.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1],Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccc(cc4)C(=O)NC5CC5)CC3,2.31,QBZHGWVJIIGZNU-UHFFFAOYSA-N,,,CHEMBL409493,,161236.0
+[C][C][Branch2][Ring1][=N][C][C][=C][C][=C][C][Branch1][P][C][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c3ccc(O)c4NC(=O)Sc34,2.41,WONPWDMMWFWEFC-ODOSRFNGSA-N,,,CHEMBL1945297,,343429.0
+[O][C][C][C@@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OCC[C@@]1(CCCNC1)c2ccc(Cl)c(Cl)c2,0.61,NFEQUCGNNCYRCD-CYBMUJFWSA-N,15460400.0,"cid is 15460400,compound_name is 2-[3-(3,4-Dichlorophenyl)piperidin-3-yl]ethanol,cid_paras is 15460400,Molecular_Weight is 274.18,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 273.0687196,Monoisotopic_Mass is 273.0687196,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 252,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",CHEMBL2321991,,375964.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][#N],COc1ccccc1C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C#N,3.57,VBPPTMDMNMVDMW-PSJAQFSKSA-N,,,CHEMBL2164670,,364628.0
+[C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][#C][N][C@@H1][C][C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1],CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14,3.13,FAIMGWSOSCFGRU-IYBDPMFKSA-N,,,CHEMBL182150,,107270.0
+[C][C][C][N][C][C@@H1][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],CCCNC[C@@H](O)COc1ccccc1C(=O)CCc2ccccc2,1.56,JWHAUXFOSRPERK-GOSISDBHSA-N,,,CHEMBL1788268,,328514.0
+[O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][P][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1],Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccncc5,0.7,NXVQRUWEBKFIJH-UHFFFAOYSA-N,,,CHEMBL1180288,,
+[C][C][=C][C][Branch2][Ring2][S][O][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][Cl],Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,2.08,LEHDCEDFGAFVGX-NDEPHWFRSA-N,,,CHEMBL2158792,,363396.0
+[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCc1ccccc1)c2ccccc2,3.77,QGGZBXOADPVUPN-UHFFFAOYSA-N,64802.0,This molecule is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite.,CHEMBL490512,,
+[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][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O,-0.9,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,,
+[O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.5,YDRCHQQFHSPVMO-VWLOTQADSA-N,,,CHEMBL2158835,,363423.0
+[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][N][Ring1][=Branch1],C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,3.02,CYXKNKQEMFBLER-UHFFFAOYSA-N,4746.0,This molecule is a member of piperidines. It has a role as a cardiovascular drug.,CHEMBL75880,,
+[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(Nc2nccc(n2)N(C)c3cc(CO)ccc3C)cc(c1)N4CCOCC4,3.9,WRFJDMAYWYYANT-UHFFFAOYSA-N,,,CHEMBL1762545,,324255.0
+[O][=C][Branch2][Ring1][C][N][C][=N][C][C][=Branch1][C][=O][N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1nc2C(=O)NC=Nc2s1)c3ccccc3,1.94,CBEIXCAXMNUYQC-UHFFFAOYSA-N,,,CHEMBL1975242,,
+[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccc(F)cc3)c4ccccc4,3.72,IOYHGYBXRSVPKS-GIFGLUKTSA-N,,,CHEMBL1682948,,
+[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Ring2][Ring2][C][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O,2.27,RJJLDSDLBNRLKQ-INIZCTEOSA-N,,,CHEMBL2331753,,
+[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,1.7,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][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)ccc2c1,2.43,GXTIQFRZCOVCGE-ROUUACIJSA-N,,,CHEMBL250540,,155033.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][O][Ring1][Branch2],CN1CCN(CC1)c2ncnc3c2sc4nc(C)cc(C)c34,3.2,JMYTXWSBHSDZNI-UHFFFAOYSA-N,,,CHEMBL1559730,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2,3.27,IUCMLAGMPMOAKS-UHFFFAOYSA-N,,,CHEMBL2086650,,357934.0
+[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(COc1ccccc1)N2CCOCC2,0.75,LBEZQIFOXHJHDY-UHFFFAOYSA-N,,,CHEMBL237616,,
+[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nnsc1C(=O)Nc2ccccc2,0.97,IYKDYRRWHMXJLW-UHFFFAOYSA-N,,,CHEMBL1607641,,
+[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][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,1.07,QLJODMDSTUBWDW-BXMDZJJMSA-N,64727.0,"This molecule is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It is functionally related to a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate.",CHEMBL1201373,,
+[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][C][=Branch1][C][=O][N][C][Ring2][Ring2][C][=O],CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(c4)C(F)(F)F)c3)C2)C(=O)NC1=O,-0.38,SLYIQORXPGMWOF-SFHVURJKSA-N,,,CHEMBL2179669,,
+[C][O][C][=C][C][Branch1][C][O][=C][C][O][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][N][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],COc1cc(O)cc2OC=C(C(=O)c12)c3ccc(O)cc3,2.0,YSINCDVRUMTOPK-UHFFFAOYSA-N,5748551.0,"This molecule is a natural product found in Ormosia excelsa, Genista ephedroides, and other organisms with data available.",CHEMBL1479463,,
+[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C],O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2,2.43,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][Ring1][=Branch1][N][C][=Branch1][P][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring2][Ring1][C][Ring1][#Branch1],Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46,3.55,TYLTZPAGUBOPCU-UHFFFAOYSA-N,,,CHEMBL1213085,,226756.0
+[N][C][=C][C][=Branch2][Ring2][#Branch2][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=Branch1][=Branch2][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4cccc(Cl)c4)cc12)c5ccc(F)cc5,2.5,UTSCTWNJOZBVAE-UHFFFAOYSA-N,,,CHEMBL2152076,,
+[O][=C][N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],O=C1NC=Nc2[nH]ncc12,-0.42,OFCNXPDARWKPPY-UHFFFAOYSA-N,135401907.0,"This molecule is an odorless tasteless white microcrystalline powder. (NTP, 1992)",CHEMBL1467,,
+[C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCOC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,0.78,WAWWEYNGBNBIMY-BHWOMJMDSA-N,,,CHEMBL1934423,,
+[F][C][=C][C][=C][Branch2][Ring1][P][S][C][=N][N][C][=N][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][F][=C][Ring2][Ring1][O],Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1,2.74,VEPKQEUBKLEPRA-UHFFFAOYSA-N,3038525.0,"This molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide.",CHEMBL119385,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Branch1][C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],CC(C(=O)O)n1c(C)c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc13,3.56,GVHRZHLSKWKBKG-UHFFFAOYSA-N,,,CHEMBL1917421,,
+[N][C][=Branch1][C][=O][C][S][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1sc(cc1N)c2ccccc2,2.33,DYRYDYQWWQHRQE-UHFFFAOYSA-N,,,CHEMBL207028,,127513.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34,1.59,HDRZLWOQFMULDF-UHFFFAOYSA-N,,,CHEMBL212777,,131962.0
+[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,1.46,PLGWYGPUULYMBF-UHFFFAOYSA-N,,,CHEMBL1916532,,338825.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F,2.4,RTJQABCNNLMCJF-UHFFFAOYSA-N,,,CHEMBL2041980,,353650.0
+[O][=C][C][C][O][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1CCOc2nc(CCc3ccccc3)ccc12,2.5,JDIGFOXOLFCZMD-UHFFFAOYSA-N,,,CHEMBL1682825,,
+[Cl][C][=C][C][=C][O][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][Ring1][#Branch2],Clc1ccc2OC(=O)Nc2c1,2.16,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,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1,-0.15,GQFLZIFVSDQCIK-UHFFFAOYSA-N,,,CHEMBL322122,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3nn4cccc4cc3c5ccccc5,3.3,KIDMFHKRSFOWBW-UHFFFAOYSA-N,,,CHEMBL2035018,,352556.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F,0.4,MNRULTNYMVKEMA-UHFFFAOYSA-N,11518211.0,"cid is 11518211,compound_name is 2-(2-((4-(Phenylsulfonyl)piperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid,cid_paras is 11518211,Molecular_Weight is 458.5,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 7,Exact_Mass is 458.11232743,Monoisotopic_Mass is 458.11232743,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 699,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",CHEMBL1689110,,
+[C][S][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2,3.69,JOBQEJLXPYTGGO-UHFFFAOYSA-N,,,CHEMBL1770471,,
+[C][O][C][=C][C][=N][C][Branch1][S][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P],COc1ccnc(CCc2nc3cccnc3[nH]2)c1,1.69,YBOCDKFRGBOOFO-UHFFFAOYSA-N,10308091.0,"CID is 10308091,compound_name is 2-[2-(4-Methoxypyridin-2-Yl)ethyl]-3h-Imidazo[4,5-B]pyridine,cid_paras is 10308091,Molecular_Weight is 254.29,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 254.11676108,Monoisotopic_Mass is 254.11676108,Topological_Polar_Surface_Area is 63.7,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 289.0,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",CHEMBL1738840,,322906.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1],[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4,3.3,QTCFYQHZJIIHBS-UHFFFAOYSA-N,11983295.0,"cid is 11983295,compound_name is IRAK-1/4 Inhibitor,cid_paras is 11983295,Molecular_Weight is 395.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 395.15935417,Monoisotopic_Mass is 395.15935417,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 580,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",CHEMBL379787,,129323.0
+[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],CC(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,2.3,GRJRMBINESMMLU-SSDOTTSWSA-N,,,CHEMBL447426,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,3.05,MPUFYLGJTSPHOB-UHFFFAOYSA-N,11756768.0,"cid is 11756768,compound_name is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-pyridin-3-ylpyridin-3-yl]carbamate,cid_paras is 11756768,Molecular_Weight is 530.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 530.17770440,Monoisotopic_Mass is 530.17770440,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 957,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",CHEMBL418822,,66026.0
+[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1,2.16,LOUPRKONTZGTKE-LHFMAAMQSA-N,,,CHEMBL15088,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,
+[N][#C][C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34,2.55,HFNKQEVNSGCOJV-OAHLLOKOSA-N,25126798.0,"This molecule is a small molecule Janus kinase inhibitor that is used in the treatment of intermediate or high risk myelofibrosis and resistant forms of polycythemia vera and graft-vs-host disease. This molecule is associated with transient and usually mild elevations in serum aminotransferase during therapy and to rare instances of self-limited, clinically apparent idiosyncratic acute liver injury as well as to cases of reactivation of hepatitis B in susceptible individuals.",CHEMBL1789941,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nccs2,1.14,DJRKCQFSAXVEED-UHFFFAOYSA-N,,,CHEMBL294209,,30132.0
+[O][=C][C][O][C][Branch2][Ring2][=Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][=C][C][C][C][Ring1][Ring1],O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cnccc5c4)CN1C6CC6,3.32,VHEFCIONPXNYGE-UHFFFAOYSA-N,,,CHEMBL2147033,,361487.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C],COc1ccc(cc1)c2cc(Nc3ccn(C)n3)n4ncc(C#N)c4n2,2.97,GPDNKMBIWFHBEU-UHFFFAOYSA-N,,,CHEMBL2062561,,355951.0
+[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(C(=O)CN2C=C(C=CC2=O)C(F)(F)F)c(C)n1Cc3ccccc3,3.46,RGSGTUIDJXHTTO-UHFFFAOYSA-N,7802604.0,"cid is 7802604,compound_name is 1-[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one,cid_paras is 7802604,Molecular_Weight is 388.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 388.13986234,Monoisotopic_Mass is 388.13986234,Topological_Polar_Surface_Area is 42.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 665,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",CHEMBL1359777,,
+[O][C][=C][C][=C][N][=C][Branch1][Branch2][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc2nc(sc2c1)c3ccccc3,3.99,QCYZKBYUZYTYEC-UHFFFAOYSA-N,10466286.0,"cid is 10466286,compound_name is 2-Phenylbenzo[d]thiazol-6-ol,cid_paras is 10466286,Molecular_Weight is 227.28,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 227.04048508,Monoisotopic_Mass is 227.04048508,Topological_Polar_Surface_Area is 61.4,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 242,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",CHEMBL47361,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],NS(=O)(=O)c1nc2ccccc2s1,1.35,SDYMYAFSQACTQP-UHFFFAOYSA-N,67944.0,This molecule is a member of benzothiazoles and a sulfonamide.,CHEMBL168552,,98987.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O,-0.75,RRDSWNIAKIQLQS-UHFFFAOYSA-N,,,CHEMBL1778642,,
+[O][C][C@H1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2],OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23,3.99,FSPIRRADWUCBCO-PBIXBGHESA-N,,,CHEMBL249789,,156377.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1ccccc1OCc2ccccc2,2.5,HHKNJUHXNDIVFN-UHFFFAOYSA-N,,,CHEMBL59956,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N],CC1CC(=O)Nc2ccccc2N1,0.56,BBPWQLMHOSRDMA-UHFFFAOYSA-N,19868.0,This molecule is a benzodiazepine.,CHEMBL2142704,,361325.0
+[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][S][Ring1][=Branch1],NC(=O)N1c2ccccc2CC(=O)c3ccccc13,1.28,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][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2,4.0,ZOPZOQTZDFMBGG-HSZRJFAPSA-N,,,CHEMBL250961,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O],COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O,2.8,KRJPWSDKKBLTLE-UHFFFAOYSA-N,5408543.0,This molecule is a natural product found in Streptomyces griseus and Bolusanthus speciosus with data available.,CHEMBL1300982,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],CC(=O)Nc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,0.2,GIKLOMGMVNCZNU-UHFFFAOYSA-N,,,CHEMBL1917436,,
+[O][=C][C][C][O][C][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#C][C][C][C][C][C][Ring1][Branch1],O=C1CCOc2nc(ccc12)C#CC3CCCC3,3.0,XIWPULFTGOZCOX-UHFFFAOYSA-N,,,CHEMBL1682822,,
+[C][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][S][Ring1][=Branch1],CN1CCN2C(C1)c3ccccc3Cc4cccnc24,2.82,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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][N][NH1][Ring1][=Branch1],COc1ccccc1c2nnc(N)[nH]2,0.91,VPYFFIZLDRLOFQ-UHFFFAOYSA-N,,,CHEMBL499028,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],COc1ccc(cc1OC)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,1.4,JZBYJYKJCCEKMS-RTBURBONSA-N,,,CHEMBL2171993,,365876.0
+[C][C][N][Branch2][Ring2][=N][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccc(NS(=O)(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.84,ZIJRVERIGYOJGY-UHFFFAOYSA-N,,,CHEMBL198114,,120174.0
+[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCSCCCNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,0.12,FMRMQJKRHKYSLD-IBGZPJMESA-N,,,CHEMBL1807823,,331259.0
+[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1],CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2,0.96,YYHMQTWHCVOTAO-UHFFFAOYSA-N,,,CHEMBL2057372,,355157.0
+[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S+1][Branch1][C][O-1][C][Branch1][C][C][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,3.81,VWQIGNRYSHYIOH-SBYCOZGSSA-N,,,CHEMBL1682957,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)COC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23,2.07,ATZDFFVQPCJAEU-UHFFFAOYSA-N,,,CHEMBL1951076,,344730.0
+[C][C@][Branch2][Ring2][=Branch1][C][C][C][N][Ring1][Branch1][C][N][=C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1],C[C@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6,3.16,LQVXSNNAFNGRAH-QHCPKHFHSA-N,24785538.0,"This molecule is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolotriazine, a member of pyrazoles, a member of pyridines and a member of pyrrolidines.",CHEMBL575448,,
+[C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring1][=O],CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O,1.73,LFJPUUDNDPSUCF-UHFFFAOYSA-N,4381326.0,"CID is 4381326,compound_name is 5-benzoyl-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one,cid_paras is 4381326,Molecular_Weight is 280.32,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 280.121177757,Monoisotopic_Mass is 280.121177757,Topological_Polar_Surface_Area is 49.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 404.0,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",CHEMBL1886726,,
+[C][O][C][=C][C][N][=C][N][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring2][S][Ring1][P][C][=Branch1][C][=O][O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C],COc1cc2ncn(c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)O)c2cc1OC,0.84,JAMDNXUAYUHJLJ-UHFFFAOYSA-N,,,CHEMBL474432,,177914.0
+[O][C@@H1][Branch2][Ring1][Branch2][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,1.74,VSVCCWQJHSJDMV-SFHVURJKSA-N,,,CHEMBL1807871,,331281.0
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3F,1.32,GPLOHUXGQDIQEW-VIFPVBQESA-N,,,CHEMBL2078873,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3,2.7,MMCKTCYZCHRPQJ-UHFFFAOYSA-N,,,CHEMBL335744,,
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][N][C][Branch1][C][N][=N][C][Ring1][#Branch1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,1.16,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,,
+[C][C@@][Branch1][C][O][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][Branch1][C][F][F],C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F,3.07,VVLCJIFBCLQQDO-GFCCVEGCSA-N,10620213.0,"cid is 10620213,compound_name is (2R)-N-[2-chloro-4-(prop-2-enylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide,cid_paras is 10620213,Molecular_Weight is 386.77,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 386.0314903,Monoisotopic_Mass is 386.0314903,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 579,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",CHEMBL74582,,39849.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch1][N][=N][Ring1][Branch1][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2],COc1ccc(cc1)C(=O)NCc2cn(nn2)c3cc(C)nc4ccc(OC)cc34,3.5,UJBBXJZFCDYIQF-UHFFFAOYSA-N,,,CHEMBL1783119,,
+[O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][S][=Ring1][=Branch1],Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2cccc(Cl)c2)c3sc(O)nc13,1.92,MTHQDAGFQRXREH-UHFFFAOYSA-N,,,CHEMBL322271,,
+[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,-0.98,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][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][N],CNC(=O)c1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1,1.7,KSYBZGYFUCTFLA-UHFFFAOYSA-N,,,CHEMBL2325726,,377886.0
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][N],O=C1Nc2ccccc2C(=O)C=C1,1.02,CIVZHVZUMZYFJP-UHFFFAOYSA-N,,,CHEMBL358816,,
+[C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1],CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3,2.32,RXIUEIPPLAFSDF-CYBMUJFWSA-N,,,CHEMBL216981,,135894.0
+[F][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][C][Branch1][Branch1][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch2],Fc1ccc(CN2CCN(CC2)C3=Nn4c(CC3)nnc4C(F)(F)F)cc1,2.8,INIIDTFMHZRHDG-UHFFFAOYSA-N,,,CHEMBL2346972,,381546.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Clc1ccc(cc1)C2(CCCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,3.72,XHQCVTXKMOCNKV-UHFFFAOYSA-N,15980838.0,"cid is 15980838,compound_name is 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 15980838,Molecular_Weight is 496.0,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 495.1673320,Monoisotopic_Mass is 495.1673320,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 729,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",CHEMBL2036739,,353081.0
+[C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,4.18,SRCSBMBYPRHSJZ-DEOSSOPVSA-N,10812218.0,"cid is 10812218,compound_name is 3-Dimethylaminomethyl-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide,cid_paras is 10812218,Molecular_Weight is 423.5,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 423.231062557,Monoisotopic_Mass is 423.231062557,Topological_Polar_Surface_Area is 45.2,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 581,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",CHEMBL44722,,23037.0
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C],CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3nc[nH]c3C)CC2)c4ccc(cc4)C(=O)N(C)CC,2.32,ZLMMTVJZWSOPAL-HHHXNRCGSA-N,,,CHEMBL1939749,,342494.0
+[N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(cs1)c2ccccc2,2.43,PYSJLPAOBIGQPK-UHFFFAOYSA-N,,,CHEMBL175296,,103632.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C],COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1,2.92,NCNCDRDHFQNSFX-UHFFFAOYSA-N,,,CHEMBL1800526,,329920.0
+[N][C][=N][N][=C][Branch1][Branch2][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,1.38,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,,
+[C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1,4.23,XOQVIIRWRLDGDX-UHFFFAOYSA-N,,,CHEMBL1770477,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][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(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O,-0.2,XPCFTKFZXHTYIP-UHFFFAOYSA-N,2311.0,This molecule is an alpha-amino acid ester.,CHEMBL1604571,,313011.0
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring2][N][C][=N][C][=N][C][=C][C][Branch1][=C][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Ring1][P][=C][Ring2][Ring1][=N],COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,2.0,WPOXAFXHRJYEIC-UHFFFAOYSA-N,5330175.0,"This molecule is an inhibitor of Src tyrosine kinase, with potential antineoplastic activity. Upon administration, Src kinase inhibitor M-475271 targets and binds to Src kinase. This inhibits Src-mediated signaling and the proliferation of tumor cells overexpressing Src. Src tyrosine kinase, a non-receptor tyrosine kinase upregulated in many tumor cell types, plays an important role in tumor cell proliferation, motility, invasiveness and survival.",CHEMBL426161,,134740.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch2][Ring1][Ring1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc(N)c3)N4CCOCC4,1.35,SKBWNZQKMZNBCV-UHFFFAOYSA-N,,,CHEMBL2325714,,377874.0
+[N][C][=N][C][=C][Branch2][Ring1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4,2.83,XNDBMYMVADOBNP-UHFFFAOYSA-N,,,CHEMBL2177165,,366241.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CS(=O)(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.1,NZHFMDCYXYDUQJ-UHFFFAOYSA-N,,,CHEMBL2325735,,377895.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=N][Ring2][Ring1][=Branch1],CN1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cn2,2.36,DLBKGVUOCQAPRH-UHFFFAOYSA-N,11675641.0,"cid is 11675641,compound_name is 5-(2-fluoroanilino)-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11675641,Molecular_Weight is 397.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 397.16625107,Monoisotopic_Mass is 397.16625107,Topological_Polar_Surface_Area is 99.4,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 549,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",CHEMBL2036576,,352992.0
+[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][#C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Br)ccc12)c3ccccc3)c4ccccc4,3.18,CUMXLCHFGJCMGC-GIFGLUKTSA-N,,,CHEMBL1682965,,
+[C][O][C][=C][C][=Branch2][Ring2][#Branch1][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][N][Ring1][O][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cc(F)cn34)N5CCN(CC5)C(=O)C,3.2,AOUATNRHHSRWML-UHFFFAOYSA-N,,,CHEMBL1809229,,331794.0
+[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][S][C][N][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=Ring1][=N],CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc3N(CC(C)C)C(=O)N(C)C(=O)c13,2.23,CMLJYPLKIKPWDF-UHFFFAOYSA-N,,,CHEMBL387125,,136173.0
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(C4CC4)c5ccc(Cl)cc5,3.4,BMNSOVCKJXEHNM-UHFFFAOYSA-N,,,CHEMBL2325983,,378069.0
+[O][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1n[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.95,RGQXJYRGDMABLT-CQSZACIVSA-N,,,CHEMBL2208429,,370609.0
+[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][N][=C][Branch1][P][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(N2CCN(C)CC2)c3nc(cc(N(C)C)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,3.3,TVVMFPCZWFJVGN-UHFFFAOYSA-N,,,CHEMBL387545,,140404.0
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][Branch1][Branch2][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2],CN1CCC(CC1)n2cc(c(C)n2)c3cnc(N)c(c3)c4oc5ccccc5n4,3.4,VDLPZFPQISBPJF-UHFFFAOYSA-N,,,CHEMBL2023350,,350878.0
+[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][C][=O],CC1N(C(=O)c2ccccc2)c3ccccc3NC1=O,2.11,VVHPUMNUAYHQIT-UHFFFAOYSA-N,3773593.0,"CID is 3773593,compound_name is 4-benzoyl-3-methyl-3,4-dihydro-2(1H)-quinoxalinone,cid_paras is 3773593,Molecular_Weight is 266.29,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 266.105527694,Monoisotopic_Mass is 266.105527694,Topological_Polar_Surface_Area is 49.4,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 390.0,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",CHEMBL1889452,,
+[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][O][C][=Branch1][Branch1][=N][C][=Ring1][Branch1][C][=C][C][=Branch1][O][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=C],CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1,3.49,MCIDWGZGWVSZMK-UHFFFAOYSA-N,49784002.0,This molecule is under investigation in clinical trial NCT03345407 (Dose Finding Study of This molecule (GSK2269557) in Subjects With an Acute Moderate or Severe Exacerbation of Chronic Obstructive Pulmonary Disease (COPD)).,CHEMBL2216859,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,2.37,SDJJCNOHFIHVDP-UHFFFAOYSA-N,,,CHEMBL273449,,3163.0
+[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][=C][Ring1][P][Cl],Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,2.33,SBDNJUWAMKYJOX-UHFFFAOYSA-N,4037.0,"This molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).",CHEMBL509,,
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][N][C][C][C@@H1][Branch1][P][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@@H](O)C3)c2c1,0.78,CWTNGAPXMSGUOV-CTNGQTDRSA-N,,,CHEMBL2164745,,364664.0
+[C][C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][Ring2][O][C][=C][N][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,3.29,LQNNUQKZSZVOBC-UHFFFAOYSA-N,,,CHEMBL2023802,,350998.0
+[C][C][N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=N][C][#N],CCNc1nc(Nc2ccccc2)nc(n1)C#N,3.11,FHCGJKYYSNANOR-UHFFFAOYSA-N,,,CHEMBL567161,,203474.0
+[O][=C][C][C][O][C][=N][C][Branch1][O][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1CCOc2nc(\C=C\c3ccccc3)ccc12,3.2,SCGMBYSQQNHWDV-VOTSOKGWSA-N,,,CHEMBL1682824,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][N][C][C][C][C][Ring1][Branch1],COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6,2.7,LGTPGGBSDIEHKM-UHFFFAOYSA-N,,,CHEMBL184659,,110742.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F],NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,1.78,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][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C(CNCc1ccccc1)NCc2ccccc2,0.73,JUHORIMYRDESRB-UHFFFAOYSA-N,8793.0,This molecule is a diamine. It is a conjugate base of a benzathine(1+).,CHEMBL193646,,117481.0
+[C][N][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2,1.96,RTHCYVBBDHJXIQ-MRXNPFEDSA-N,1548970.0,This molecule is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a This molecule(1+). It is an enantiomer of a (S)-fluoxetine.,CHEMBL153036,,
+[C][C][=C][C][Branch1][#C][O][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][N],Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1,3.47,QQBNDYARFVOEGW-UHFFFAOYSA-N,,,CHEMBL390674,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2cnc3[nH]ccc3c2)N4CCOCC4,1.92,ZQAXZFDFIFNDJG-UHFFFAOYSA-N,,,CHEMBL2029359,,351720.0
+[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],COC(=O)CCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,2.96,PJJXXIKXRGBYLU-UHFFFAOYSA-N,10545864.0,"cid is 10545864,compound_name is 4-(9,10-Dioxo-9,10-dihydro-phenanthren-3-ylcarbamoyl)-butyric acid methyl ester,cid_paras is 10545864,Molecular_Weight is 351.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 351.11067264,Monoisotopic_Mass is 351.11067264,Topological_Polar_Surface_Area is 89.5,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 587,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",CHEMBL50161,,25874.0
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Ring1][Ring1],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C5CC5,3.1,NEUZVFSMXDYIRA-CQSZACIVSA-N,,,CHEMBL2086691,,
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][=Ring2][Ring1][C],CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)N3CCc4ccccc34)nn2,3.9,SNOGKFRNPQRXAJ-UHFFFAOYSA-N,,,CHEMBL1703518,,
+[O][C][=Branch1][C][=O][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,2.53,HMEJFKBSLZUVMF-GHMZBOCLSA-N,11611218.0,"cid is 11611218,compound_name is ((1R,2R)-2-{[(2,3-Dichloro-4H-thieno[3,2-b]pyrrol-5-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl)acetic acid,cid_paras is 11611218,Molecular_Weight is 409.3,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 408.0102189,Monoisotopic_Mass is 408.0102189,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 581,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",CHEMBL1084762,,222154.0
+[C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Branch1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1],Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccon4,2.6,HFTDLOVSQHYBFJ-UHFFFAOYSA-N,,,CHEMBL1290746,,235159.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Ring1][N][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],CN1CCN(CC1)c2cc(F)cc3C(=O)C=C(Nc23)C(=O)Nc4ccc(cc4)N5CCOCC5,2.7,DCLJCEMLLBKMNJ-UHFFFAOYSA-N,23533306.0,"cid is 23533306,compound_name is 6-Fluoro-8-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid (4-morpholin-4-ylphenyl)amide,cid_paras is 23533306,Molecular_Weight is 465.5,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 465.21761793,Monoisotopic_Mass is 465.21761793,Topological_Polar_Surface_Area is 77.2,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 773.0,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",CHEMBL225363,,140403.0
+[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)Oc1cc(OCCc2cccnc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,0.81,FEQMDFMPPPXPCM-UHFFFAOYSA-N,,,CHEMBL193757,,116802.0
+[C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1],Cn1c(nc2ccccc12)c3ccc(O)nc3,1.2,LWCUVEXXGCXPHP-UHFFFAOYSA-N,,,CHEMBL1382733,,256613.0
+[C][C][O][C][=Branch1][C][=O][C][Branch1][S][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCOC(=O)C1(CCCN(CC2CC2)C1)c3cccc(O)c3,1.89,OXUKUIWKYBCOTM-UHFFFAOYSA-N,,,CHEMBL1190521,,
+[O][C][C][C][N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc3ccccc13,3.0,VBIYDORVDCFKHM-UHFFFAOYSA-N,,,CHEMBL210887,,129197.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl,0.65,GZGDVCWRIYBOCH-UHFFFAOYSA-N,,,CHEMBL1916264,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][S][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccsc4)C3=O,1.11,AFEOUEVRAOUNCG-UHFFFAOYSA-N,,,CHEMBL226856,,142073.0
+[C][C][=C][C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][C],Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2cc1C,2.8,GFYYWSNSKOTGCA-UHFFFAOYSA-N,,,CHEMBL2361579,,
+[C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][P],Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1,2.96,YMMUKIDEWJJILX-UHFFFAOYSA-N,2818774.0,"CID is 2818774,compound_name is 1-(4-Chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)urea,cid_paras is 2818774,Molecular_Weight is 264.71,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 264.0777887,Monoisotopic_Mass is 264.0777887,Topological_Polar_Surface_Area is 59,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 294.0,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 35.7[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1308863,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],CC1(C)N(Cc2ccnc(c2)N3CCOCC3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4,3.73,SRFRSMVSHJQQRM-UHFFFAOYSA-N,,,CHEMBL1762157,,
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(C)ccc3Cl)ncn2)cc1,2.16,UOOGYXHQWUAUFW-UHFFFAOYSA-N,6539016.0,"cid is 6539016,compound_name is 4,6 Bis anilino pyrimidine deriv. 13,cid_paras is 6539016,Molecular_Weight is 427.9,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 427.1775028,Monoisotopic_Mass is 427.1775028,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 492,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",CHEMBL100675,,58229.0
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C)S(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.13,JPDUMUHTXIBGHJ-MRXNPFEDSA-N,,,CHEMBL2207286,,370202.0
+[C][C@@H1][Branch2][Ring2][=N][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,3.67,QPPYSOHWFOUKPX-MRXNPFEDSA-N,11569158.0,"cid is 11569158,compound_name is (2R)-2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]-N,N-dimethylpropanamide,cid_paras is 11569158,Molecular_Weight is 477.9,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 477.1567673,Monoisotopic_Mass is 477.1567673,Topological_Polar_Surface_Area is 89.5,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 656,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",CHEMBL428777,,165858.0
+[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][#C][Ring1][=Branch1],CC(CN(C)C)CN1c2ccccc2CCc3ccccc13,2.95,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][Branch1][C][C][N][N][=C][C][=C][Branch1][S][C][=C][Branch1][#Branch1][N][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O],CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)NCc4c(C)cc(C)nc4O,3.8,HNHUNRACMOTTER-UHFFFAOYSA-N,9269197.0,"cid is 9269197,compound_name is 6-cyclopropyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide,cid_paras is 9269197,Molecular_Weight is 379.5,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 379.20082506,Monoisotopic_Mass is 379.20082506,Topological_Polar_Surface_Area is 88.9,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 724,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",CHEMBL1608462,,314092.0
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1],Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2,3.02,LSHDMKHXFDYKLP-CQSZACIVSA-N,,,CHEMBL2207659,,370393.0
+[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4,3.02,PQHLRGARXNPFCF-UHFFFAOYSA-N,213037.0,This molecule has been investigated for the basic science of Aortic Valve Stenosis.,CHEMBL2107729,,
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][Branch1][Ring2][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch2],CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(Cl)ccc3Cl)cc1,2.1,UHPKVNVPEONGAY-UHFFFAOYSA-N,6538981.0,"cid is 6538981,compound_name is 4,6-Bis anilino pyrimidine deriv. 13,cid_paras is 6538981,Molecular_Weight is 487.4,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 486.1337794,Monoisotopic_Mass is 486.1337794,Topological_Polar_Surface_Area is 97.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 627,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",CHEMBL101119,,58534.0
+[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)c2c(OC)ccc(Br)c2OC,0.05,GUJRSXAPGDDABA-NSHDSACASA-N,54477.0,This molecule is a dimethoxybenzene.,CHEMBL22242,,
+[C][C@@H1][Branch2][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Branch1][C][O][C][=Branch1][O][=C][Branch1][C][C][C][=C][Ring1][=C][Ring1][Branch2][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)c3c(C)cc4c(C(=O)NC[C@H](C)c5ccccc5)c(O)c(O)cc4c3O)c6ccccc6,3.48,RAYNZUHYMMLQQA-ZEQRLZLVSA-N,,,CHEMBL1094250,,220002.0
+[C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C],COc1ccc(cc1C(=O)N)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,2.82,TUDAPCLGABKYQN-HOTGVXAUSA-N,,,CHEMBL2336320,,380453.0
+[O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N+1][=Branch1][C][=O][O-1],Oc1cc(ccc1NC(=O)Nc2ccccc2Br)[N+](=O)[O-],3.9,MQBZVUNNWUIPMK-UHFFFAOYSA-N,3854666.0,This molecule is a nitrophenol.,CHEMBL239767,,153034.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.39,ZLPRNWIDJZJYMH-UHFFFAOYSA-N,,,CHEMBL2171036,,365605.0
+[C][C@H1][Branch1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,3.22,ZROBAJVGRYCCGH-QGZVFWFLSA-N,,,CHEMBL250132,,154989.0
+[Cl][C][=C][C][=C][Branch1][#Branch2][O][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,2.18,VXFCQJMLQVJIKZ-UVLALUNPSA-N,,,CHEMBL235579,,
+[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],COCCS(=O)(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,2.75,PBZUWKJLMGWBDP-UHFFFAOYSA-N,,,CHEMBL514384,,181822.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N],Oc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2,3.2,LCAWNFIFMLXZPQ-UHFFFAOYSA-N,5282073.0,"These molecules is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite., This molecule is a natural product found in Dracaena cinnabari, Thermopsis macrophylla, and other organisms with data available.",CHEMBL294878,,28652.0
+[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,1.89,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][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Br][=C][Ring1][#Branch2][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2ccc(C(=O)O)c(Br)c2)C(=O)C,2.3,ZJRYYRGHQYOJOS-UHFFFAOYSA-N,,,CHEMBL167226,,
+[C][C][C][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],CC1CCC(CC(=O)Nc2cccc3ncccc23)CC1,3.56,JMCBXQUHXRJEAX-UHFFFAOYSA-N,,,CHEMBL550438,,
+[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)sc2C1,3.15,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,,
+[N][C][=N][C][Branch1][#Branch2][O][C][C][=N][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][=N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][F][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],Nc1nc(OCc2nccs2)nc3c1ncn3[C@@H]4O[C@H](CF)[C@@H](O)[C@H]4O,0.47,ODYWKMFMZNYCNS-ZRFIDHNTSA-N,,,CHEMBL1807855,,
+[C][C][N][C][=Branch1][C][=O][C][C@@H1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=N][N][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14,2.46,AAAQFGUYHFJNHI-SFHVURJKSA-N,46943432.0,This molecule is a benzodiazepine.,CHEMBL1232461,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][Ring1][O][F],Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3F,1.69,XVTXDYYRTNAOLL-UHFFFAOYSA-N,11710573.0,"cid is 11710573,compound_name is N-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-fluoropyridin-2-yl]benzamide,cid_paras is 11710573,Molecular_Weight is 376.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 376.16993947,Monoisotopic_Mass is 376.16993947,Topological_Polar_Surface_Area is 71.2,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 521,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",CHEMBL403812,,160065.0
+[O][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C],O=C(N1CCN(CC1)c2ncccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3,2.13,SFUJPZOVEJALDI-UHFFFAOYSA-N,,,CHEMBL521809,,175559.0
+[O][C@@H1][Branch2][Ring1][Branch1][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCSCCNCCc1ccccc1Cl)c2ccc(O)c3NC(=O)Sc23,0.99,GVHLBPYEIBTYRR-IBGZPJMESA-N,,,CHEMBL1807870,,331280.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3ccc4ncccc4c3,3.87,MPBVMNIUVWBOBF-UHFFFAOYSA-N,,,CHEMBL481563,,178030.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc(cc1)c2nnc(s2)c3ccccc3,4.2,LKZWCRGTHNZTQN-UHFFFAOYSA-N,,,CHEMBL1592130,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,-0.35,BLJRIMJGRPQVNF-UHFFFAOYSA-N,5478.0,"This molecule is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.",CHEMBL173706,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NCc4ccccc4,1.9,SRQAUOYUAKGJIN-UHFFFAOYSA-N,,,CHEMBL1916086,,
+[C][N][C][C][C][C][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CN1CCCC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,1.98,ZXBGDMYNCLFGDV-UHFFFAOYSA-N,11632418.0,"cid is 11632418,compound_name is N-(3,4-dichlorophenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide,cid_paras is 11632418,Molecular_Weight is 385.3,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 384.1483669,Monoisotopic_Mass is 384.1483669,Topological_Polar_Surface_Area is 38.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 445,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",CHEMBL2036748,,353090.0
+[C][C][C][C][N][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,2.51,SEPMRQHFLHXBBG-QFIPXVFZSA-N,,,CHEMBL1800660,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4,1.6,RUMOWLXMMCFECC-UHFFFAOYSA-N,,,CHEMBL2171049,,365618.0
+[C][C@][Branch1][O][C][C][S][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][N][=C][N][=C][Ring1][=Branch1],C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3,0.8,MJQMRGWYPNIERM-HNNXBMFYSA-N,44251605.0,This molecule has been used in trials studying the basic science of Alzheimer's Disease.,CHEMBL2333941,,
+[C][C][Branch1][C][C][O][C][=C][C][=Branch1][Branch1][=N][NH1][Ring1][Branch1][N][C][=N][C][=C][N][=C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring1][Ring1][S],CC(C)Oc1cc(n[nH]1)n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc23,2.41,ORGZROPLWGSXRB-JTQLQIEISA-N,,,CHEMBL2151323,,362004.0
+[N][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1],Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4,2.3,ZYSCOUXLBXGGIM-UHFFFAOYSA-N,46840946.0,This molecule is under investigation in clinical trial NCT01529671 (A Safety And Tolerability Study Of This molecule In Healthy Subjects And In Subjects With Otseoarthritis Of The Knee).,CHEMBL2325014,,
+[C][C][=C][N][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,0.31,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,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C],OC(=O)c1ccccc1Cn2nnc(n2)c3cccc(OCc4ccc5ccccc5n4)c3,2.1,CRZGCEYTNMJWPK-UHFFFAOYSA-N,,,CHEMBL280713,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],Clc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C3CC3,2.72,SOAKHLPBQXCYOE-UHFFFAOYSA-N,1438150.0,"CID is 1438150,compound_name is [4-(4-Chloro-benzoyl)-piperidin-1-yl]-cyclopropyl-methanone,cid_paras is 1438150,Molecular_Weight is 291.77,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 291.1026065,Monoisotopic_Mass is 291.1026065,Topological_Polar_Surface_Area is 37.4,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 378.0,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",CHEMBL1721498,,
+[C][O][C][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)c1,0.01,BGLYKONMLBFSGK-SFHVURJKSA-N,,,CHEMBL1945292,,343425.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3)c2cc1OC,2.82,IDQBBASBPGPXKK-UHFFFAOYSA-N,,,CHEMBL520742,,177410.0
+[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c3ccccc3,4.02,MDZVTIKZFXVYCJ-UHFFFAOYSA-N,1736518.0,"CID is 1736518,compound_name is N-(6-benzamidopyridin-2-yl)benzamide,cid_paras is 1736518,Molecular_Weight is 317.3,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 317.11642673,Monoisotopic_Mass is 317.11642673,Topological_Polar_Surface_Area is 71.1,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 390.0,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 16.8[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1430654,,
+[N][C][C][C@@H1][Branch1][#C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2,0.76,GPCXUXJZOSOVLY-OAHLLOKOSA-N,,,CHEMBL1738761,,
+[C][C][C][NH1][N][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][=N][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=N][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][C][=Ring2][Ring1][S][C],CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C,2.79,OVKRRHLOFQLWRN-UHFFFAOYSA-N,,,CHEMBL2023801,,350997.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][Branch1][Ring2][C][C][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch2],CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#C)c3cc(Cl)ccc3Cl)cc1,2.8,JRTSBKRFLSGRIV-UHFFFAOYSA-N,6538983.0,"cid is 6538983,compound_name is 4,6-Bis anilino pyrimidine deriv. 15,cid_paras is 6538983,Molecular_Weight is 486.4,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 10,Exact_Mass is 485.1385304,Monoisotopic_Mass is 485.1385304,Topological_Polar_Surface_Area is 73.8,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 625,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",CHEMBL100945,,58495.0
+[N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Nc1ccc2ncccc2c1,1.33,RJSRSRITMWVIQT-UHFFFAOYSA-N,,,CHEMBL99408,,57136.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2,1.65,YEYRAODZSYSNEM-NYVOZVTQSA-N,,,CHEMBL1950722,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][N][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)nccc3n1CC(=O)O,0.92,XEYDGQLGRXJVCH-UHFFFAOYSA-N,,,CHEMBL1917462,,
+[Br][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],Brc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,1.42,IOTQMKWKQPFOSC-UHFFFAOYSA-N,15983809.0,"cid is 15983809,compound_name is 6-[({1-[2-(6-Bromo-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15983809,Molecular_Weight is 516.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 515.11682,Monoisotopic_Mass is 515.11682,Topological_Polar_Surface_Area is 96,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 706,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",CHEMBL1824031,,333940.0
+[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,1.68,ZCCQJRPGTUXMST-UHFFFAOYSA-N,11597868.0,"cid is 11597868,compound_name is N-(2-aminophenyl)-4-(3-chloro-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide,cid_paras is 11597868,Molecular_Weight is 464.0,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 463.2138883,Monoisotopic_Mass is 463.2138883,Topological_Polar_Surface_Area is 74.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 618,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",CHEMBL258175,,160005.0
+[C][C][Branch1][C][C][C][N][C][=N][C][=Branch1][P][=N][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][#N],CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N,0.7,PCCGUZVUPBIHJH-UHFFFAOYSA-N,,,CHEMBL474484,,173475.0
+[C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][O],C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO,2.03,FQYBTYFKOHPWQT-VGSWGCGISA-N,11546620.0,"This molecule is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has a role as an antimicrobial agent, a lipopolysaccharide biosynthesis inhibitor and an EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor. It is an acetylenic compound, a member of morpholines, a member of benzamides, a L-threonine derivative and a hydroxamic acid.",CHEMBL260091,,
+[O][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)N1C(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,4.46,CLQMFOOMFPNKNA-CQSZACIVSA-N,,,CHEMBL2208432,,370612.0
+[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],Cc1c(Oc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)C(F)(F)F,2.28,MOMVCWJBFVNKBI-UHFFFAOYSA-N,,,CHEMBL1917455,,
+[C][C][Branch1][C][C][Branch1][C][F][C][C@H1][Branch2][Ring2][#Branch2][N][C@@H1][Branch2][Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NC3(CC3)C#N,2.9,FWIVDMJALNEADT-SFTDATJTSA-N,10152654.0,This molecule is an inhibiter of cathepsin K which was originally developed be Merck & Co as a new treatment for osteoporosis. The drug made it to phase III trials before abandoned due to increased stroke.,CHEMBL481611,,
+[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][#C][Ring1][=Branch1],CN(C)CCCN1c2ccccc2CCc3ccccc13,2.49,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][N][C][C][O][C][=C][C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][=C],CN1CCOc2cc(COC3CCCCC3)cnc12,3.1,WCXABTLZPMLWGG-UHFFFAOYSA-N,,,CHEMBL1682836,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][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][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3CCOCC3)C(=O)C(F)(F)F,2.0,DLHJWVOSADZOLP-UHFFFAOYSA-N,10481845.0,"cid is 10481845,compound_name is 2-[3-((S)-2-Morpholin-4-yl-acetylamino)-2-oxo-6-phenyl-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10481845,Molecular_Weight is 522.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 522.20900452,Monoisotopic_Mass is 522.20900452,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 935,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",CHEMBL14516,,4777.0
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=N][O][C],COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,2.61,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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1],COc1ccccc1Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2,3.37,TWHDGQOWPWNNCU-UHFFFAOYSA-N,,,CHEMBL575492,,201922.0
+[F][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1],Fc1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1,0.29,LGMSKMVKZURFLF-UHFFFAOYSA-N,,,CHEMBL2031563,,
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1],Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2,2.67,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,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC[C@@H](O)C4,2.74,NSWICKVFAPQAMB-OAHLLOKOSA-N,24825262.0,"cid is 24825262,compound_name is 5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825262,Molecular_Weight is 509.5,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 509.15961198,Monoisotopic_Mass is 509.15961198,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 841.0,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",CHEMBL208487,,127066.0
+[C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O],CC(=O)c1ncccc1NC(=O)[C@@H]2CC[C@H](CC2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O,3.01,OETCLXZXWZTAOY-FSIGGGPRSA-N,,,CHEMBL1956334,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][N][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],CC(=O)Nc1ccc2nc(cc(O)c2c1)c3cccc(F)c3,2.41,SNJDIYIRSGAION-UHFFFAOYSA-N,,,CHEMBL115022,,
+[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)cc(C)c2c1,2.41,FELFFDCWHKHTBL-ROUUACIJSA-N,,,CHEMBL400883,,155020.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][F][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cccn34)N5CCN(CC5)C(=O)C,3.5,VOSCTWFEMFHHLL-UHFFFAOYSA-N,,,CHEMBL1809198,,331766.0
+[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],CC(C)NCC(O)COc1ccccc1OCC=C,0.2,CEMAWMOMDPGJMB-UHFFFAOYSA-N,4631.0,This molecule is an aromatic ether.,CHEMBL546,,
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,0.83,WCBQIGVMQVCDAV-UHFFFAOYSA-N,,,CHEMBL1914480,,338835.0
+[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][S][C][=C][C][C][C][C][C][=Ring1][=Branch2][Ring1][=Branch1],O=C(N1CCCCC1)c2scc3CCCCc23,3.16,YUXAASKJLIZBMK-UHFFFAOYSA-N,,,CHEMBL1346348,,247219.0
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2,1.2,SCBVWSFCSHHZTA-UHFFFAOYSA-N,,,CHEMBL452530,,168744.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,2.02,NDYHIYRSABAECL-UHFFFAOYSA-N,10414810.0,"cid is 10414810,compound_name is {6-Oxo-2-thiophen-2-yl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester,cid_paras is 10414810,Molecular_Weight is 536.5,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 10,Exact_Mass is 536.13412551,Monoisotopic_Mass is 536.13412551,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 947,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",CHEMBL10975,,3166.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][Branch2][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CS(=O)(=O)c1ccc2nc(sc2c1)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.49,MSHULPIKNRKAQH-QZTJIDSGSA-N,,,CHEMBL2070947,,357545.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][=C][Ring1][=Branch2],Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23,0.87,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,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1,3.13,QTFCKBFCXDAZIU-UHFFFAOYSA-N,,,CHEMBL445162,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],CCS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-0.11,RHKBXXBUIGYJKK-UHFFFAOYSA-N,15982150.0,"cid is 15982150,compound_name is 6-{[(1-{2-[6-(Ethylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}piperidin-4-yl)amino]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15982150,Molecular_Weight is 529.6,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 529.19950490,Monoisotopic_Mass is 529.19950490,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 921,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",CHEMBL1824038,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C],COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC(C)C,3.65,YTPPBAYYHIGVLQ-UHFFFAOYSA-N,,,CHEMBL1783259,,327691.0
+[O][=C][C][=C][Branch2][Ring1][=N][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C1C=C(Oc2c1cccc2c3cccc(c3)c4ccsc4)N5CCOCC5,4.2,BUCASDFNMADOQL-UHFFFAOYSA-N,,,CHEMBL488881,,170364.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][O][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1],CC(C)(C)c1cc2nc3C(=O)N(Cc4ccccc4)Cc3c(O)n2n1,1.9,HCCZYSHZNRQNIN-UHFFFAOYSA-N,,,CHEMBL1491421,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],CC(C)n1c(C)ncc1c2ccnc(Nc3ccccc3)n2,3.58,IXGNQQMKOJKKCS-UHFFFAOYSA-N,,,CHEMBL1164652,,
+[O-1][C][=C][C][=Branch1][S][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N+1][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5,4.5,OJYYOWALIBFIND-UHFFFAOYSA-N,,,CHEMBL440335,,
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4oc5ccccc5c4C3,3.01,YKCUNHHFUOCOEH-IAGOWNOFSA-N,,,CHEMBL2164668,,364626.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1],COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1,2.9,YAEMHJKFIIIULI-UHFFFAOYSA-N,,,CHEMBL259850,,
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,2.45,IOYHCQBYQJQBSK-UHFFFAOYSA-N,5281801.0,"This molecule is a member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as an anti-inflammatory agent, a radical scavenger, a plant metabolite and a fungal metabolite. It is functionally related to an isoflavone.",CHEMBL241609,,
+[C][O][C@@H1][C][C][C@@][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][Ring1][O][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cncc(Br)c5,3.4,UMCUVZSSUIPNCL-SCTJWGJOSA-N,,,CHEMBL2152918,,362744.0
+[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CN2CCCC2)c1)c3ccc(O)c4NC(=O)Sc34,-0.28,QWWLVVDOGURJDF-IBGZPJMESA-N,,,CHEMBL1945294,,343427.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O],COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2=O,3.31,QKTZSGVZWBCCAP-UHFFFAOYSA-N,,,CHEMBL1258188,,
+[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][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][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]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O,1.8,RXZBMPWDPOLZGW-XMRMVWPWSA-N,6915744.0,"This molecule is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is an erythromycin derivative, a macrolide and a semisynthetic derivative. It is functionally related to an erythromycin A.",CHEMBL1214185,,227010.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1OC,2.95,UVENYMMUFIZZMB-UHFFFAOYSA-N,,,CHEMBL479847,,177484.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][=C],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3)cn2,3.4,GYLVPMDDUCFZCW-UHFFFAOYSA-N,,,CHEMBL2086675,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13,4.5,HVAOCXFQAGCNQP-GFCCVEGCSA-N,,,CHEMBL2349324,,382500.0
+[C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],CNC(=O)[C@H]1CCCN1Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC,3.65,QMGNNNRCEMYKNG-GOSISDBHSA-N,,,CHEMBL383760,,127732.0
+[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,0.95,HNEVUPPOOWAXPS-HNNXBMFYSA-N,,,CHEMBL1934268,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],Cc1ccc(O)c(O)c1,1.37,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][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1][C@@][Branch1][C][O][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1],CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4,1.6,FJHBVJOVLFPMQE-QFIPXVFZSA-N,104842.0,"This molecule is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols.",CHEMBL837,,
+[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][N][C][=Branch1][C][=O][\C][=C][\C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4,4.1,LVXJQMNHJWSHET-AATRIKPKSA-N,11511120.0,"This molecule is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, a member of piperidines, an enamide, a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and a secondary carboxamide.",CHEMBL2110732,,
+[N][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],Nc1n[nH]cc1c2cc(ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4)C(F)(F)F,2.65,QCDLGAPJZJODRJ-UHFFFAOYSA-N,,,CHEMBL2325601,,377809.0
+[F][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccc(cc1C#N)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,2.71,WWBKHCQCWSZSGY-UHFFFAOYSA-N,,,CHEMBL1209658,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][O][C][C][=C][Branch1][Branch2][N][C][C][O][C][Ring1][Ring2][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],CC(=O)Nc1ccc2ccn(c3cc(NC4COC4)n5ncc(C#N)c5n3)c2c1,2.24,DGZDPMXIIKQRKT-UHFFFAOYSA-N,,,CHEMBL2062571,,355961.0
+[C][C][N][C][=Branch1][C][=O][C][C@H1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=N][N][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14,2.42,AAAQFGUYHFJNHI-GOSISDBHSA-N,46943432.0,This molecule is a benzodiazepine.,CHEMBL2153435,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.13,YYLULTMLGCKKSZ-UHFFFAOYSA-N,,,CHEMBL1209739,,
+[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O],Cc1ncc(CO)c(CO)c1O,-0.58,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,,
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N],NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CNC3CCCC3)cc2,1.22,XGEGUPDDIPKVKO-UHFFFAOYSA-N,,,CHEMBL453053,,168785.0
+[C][C][C][S][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][S][Ring1][P],CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1,0.5,WXPAWXCZGXNAFZ-UHFFFAOYSA-N,,,CHEMBL2059000,,355620.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#C],CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,1.34,MAAOWWNLDLETQH-UHFFFAOYSA-N,,,CHEMBL421604,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Cc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.84,PHHPFXWDLDXLPN-UHFFFAOYSA-N,,,CHEMBL2171042,,365611.0
+[C][C@@H1][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N],C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nnc(C)c5c4,1.93,SQBHNGLRWQXEGU-NLSFWIRASA-N,,,CHEMBL2172001,,365885.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(=O)Nc1ccc2CCN(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,3.3,JBLXCCVARALZCK-UHFFFAOYSA-N,,,CHEMBL2062566,,355956.0
+[F][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][N][Branch1][=N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],Fc1cc(F)cc(c1)c2cc(on2)N(CCCN3CCCCCC3)Cc4ccc5OCOc5c4,3.84,HCNUDUBKUTYRBU-UHFFFAOYSA-N,,,CHEMBL107920,,64531.0
+[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][Ring1][N][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,1.55,HKUDWHCDPNNLCH-UHFFFAOYSA-N,,,CHEMBL1831130,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#Branch2][S][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][N],CC(C)c1ccccc1Nc2nc(SCc3cccs3)n[nH]2,4.21,QMNSHLAPQLBIGP-UHFFFAOYSA-N,,,CHEMBL230641,,144396.0
+[N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],Nc1nc2ccc(F)cc2s1,2.2,CJLUXPZQUXVJNF-UHFFFAOYSA-N,319954.0,This molecule is a member of benzothiazoles.,CHEMBL98406,,55616.0
+[C][O][C][=C][C][Branch1][#C][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][Branch1][C][C][C][=C][N][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(N2CC[C@H](C2)N(C)C)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,2.7,CYIRKLFDCHLBJQ-HXUWFJFHSA-N,23533330.0,"cid is 23533330,compound_name is 8-[3-(dimethylamino)pyrrolidin-1-yl]-6-methoxy-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide,cid_paras is 23533330,Molecular_Weight is 491.6,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 491.25325455,Monoisotopic_Mass is 491.25325455,Topological_Polar_Surface_Area is 86.4,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 821.0,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",CHEMBL376813,,140393.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],Oc1ccc(cc1)S(=O)(=O)Nc2nccs2,0.36,JBACAGZMXLDQCR-UHFFFAOYSA-N,95285.0,This molecule is a sulfonamide.,CHEMBL26894,,12882.0
+[Cl][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],Clc1cccc(Nc2ncnc3ccccc23)c1,3.9,ZKKVUIPXPPDIRD-UHFFFAOYSA-N,,,CHEMBL329672,,53564.0
+[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(N1CCCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,2.75,CNYAJGPNURAWNB-UHFFFAOYSA-N,,,CHEMBL1946026,,343754.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(Cl)c4,2.94,VROQKFSIHOTUBP-NSHDSACASA-N,,,CHEMBL1288221,,234226.0
+[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][P][N][Branch1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(NC1CCCC1)C(N(Cc2occc2)C(=O)c3ccc([nH]3)c4ccccc4)c5ccncc5,4.36,ZHGKLQWTGOPORR-UHFFFAOYSA-N,3180466.0,"cid is 3180466,compound_name is N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide,cid_paras is 3180466,Molecular_Weight is 468.5,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 468.21614077,Monoisotopic_Mass is 468.21614077,Topological_Polar_Surface_Area is 91.2,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 700,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",CHEMBL1574150,,305501.0
+[C][N][C][=Branch1][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13,1.63,JMTJJCUAYVXGER-UHFFFAOYSA-N,703047.0,"CID is 703047,compound_name is 1-(4-Chlorophenyl)-2-(2-imino-3-methyl-benzimidazol-1-yl)ethanone,cid_paras is 703047,Molecular_Weight is 299.75,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 299.0825398,Monoisotopic_Mass is 299.0825398,Topological_Polar_Surface_Area is 47.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 420.0,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",CHEMBL272282,,163968.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CN1CCN(CC1)C(=O)c2cc3cc(Br)ccc3[nH]2,2.79,UNZKXQGDHWYPDV-UHFFFAOYSA-N,9923162.0,"CID is 9923162,compound_name is (5-bromo-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone,cid_paras is 9923162,Molecular_Weight is 322.2,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 321.04767,Monoisotopic_Mass is 321.04767,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 344.0,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",CHEMBL128613,,77026.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],COc1cccc(c1)C(=O)N2CCC(CC2)N3C(=O)Nc4ccccc34,2.65,WRQSOZOBFWMCFA-UHFFFAOYSA-N,,,CHEMBL251202,,156027.0
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC(Cc3ccccc3)CC2,3.44,ANDSXDKABIYGPB-UHFFFAOYSA-N,,,CHEMBL1430943,,
+[C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=Branch1][#Branch1][=C][Ring1][#Branch1][O][Ring1][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=N][Ring2][Ring1][=N],COC1(CCOCC1)c2ccc(NC(=O)C3=CC(=O)c4cc(F)cc(c4O3)c5c(C)nn(C)c5C)cn2,2.98,NWXMOGAAGJJIMH-UHFFFAOYSA-N,,,CHEMBL605785,,211324.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][C][C][C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][P],CNC(=O)c1ccc(CCC(COc2ccc(cc2)c3cccc(c3)[N+](=O)[O-])N4C(=O)CSC4=O)cc1,3.5,VYPHRFDTPMBXEN-UHFFFAOYSA-N,,,CHEMBL128514,,
+[C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1CCCC1c2cccnc2,0.5,SNICXCGAKADSCV-UHFFFAOYSA-N,942.0,"This molecule is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.",CHEMBL440464,,8830.0
+[O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1nc2cc(Cl)cc(Cl)c2c(O)c1c3ccccc3,1.6,ZIMBGBQTQUNKLP-UHFFFAOYSA-N,,,CHEMBL104298,,60561.0
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1],CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3cnccn3,0.9,NRLWXFWPCBEKRI-UHFFFAOYSA-N,10568280.0,"cid is 10568280,compound_name is 5-(dimethylamino)-N-pyrazin-2-ylnaphthalene-1-sulfonamide,cid_paras is 10568280,Molecular_Weight is 328.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 328.09939694,Monoisotopic_Mass is 328.09939694,Topological_Polar_Surface_Area is 83.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 491,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",CHEMBL6399,,214.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N],Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3O2,2.4,FURUXTVZLHCCNA-UHFFFAOYSA-N,1889.0,"These molecules is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It is functionally related to a flavanone., This molecule is a natural product found in Pterocarpus marsupium, Pterocarpus macrocarpus, and other organisms with data available.",CHEMBL271939,,
+[N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],NCc1nc2ccccc2[nH]1,0.4,UCOSRTUSVXHIMK-UHFFFAOYSA-N,,,CHEMBL303714,,
+[O][C][=Branch1][C][=O][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],OC(=O)c1cc(nc2ccc(F)cc12)c3ccncc3,-0.8,IUBJPGMCQPRKGK-UHFFFAOYSA-N,,,CHEMBL1559397,,
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nccc(n1)c2ccccc2,2.0,DMEGQEWPMXDRMO-UHFFFAOYSA-N,,,CHEMBL1834385,,335594.0
+[O][C][C][N][C][C][=C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OCCN1CC=CC[C@@H](C1)c2ccc(Cl)c(Cl)c2,2.37,ODFLDWCDMOARBM-LBPRGKRZSA-N,,,CHEMBL2326693,,378466.0
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCCC4)n1)c5cc(CO)ccc5C,4.2,FMDRTNXPTYKXSY-UHFFFAOYSA-N,,,CHEMBL1762537,,324247.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],Oc1ccc(cc1)c2cnc3ccccc3n2,3.3,QGECDAQWBBZAAZ-UHFFFAOYSA-N,,,CHEMBL1730860,,322742.0
+[C][O][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,2.4,UKAKUYCJZPXURE-IAGOWNOFSA-N,,,CHEMBL2164688,,364646.0
+[C][C][Branch2][Ring1][=C][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,2.4,XEIIXTAJMRZBKQ-UHFFFAOYSA-N,,,CHEMBL318021,,55633.0
+[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][=C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][O],FC(F)(F)Oc1ccc(CNC(=O)C2N(CC3CC(F)(F)C3)C(=O)c4ccccc24)cc1,3.9,AQAVDXGUHCVGJN-UHFFFAOYSA-N,,,CHEMBL2164377,,364500.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N(C)C,2.9,SMWYZKVDOWWISU-UHFFFAOYSA-N,24825265.0,"cid is 24825265,compound_name is N,N,3-trimethyl-1-(2-methylpropyl)-2,4-dioxo-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide,cid_paras is 24825265,Molecular_Weight is 467.5,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 467.1490473,Monoisotopic_Mass is 467.1490473,Topological_Polar_Surface_Area is 89.2,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 746.0,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",CHEMBL208330,,126986.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2C[C@@H]3CC[C@H]2N(CCc4ccccc4)C3,1.64,GBQXNBCXOOCMBG-GILAWRQCSA-N,,,CHEMBL1950864,,344642.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],FC(F)(F)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,4.2,DQIAQOULNLHSCO-HZPDHXFCSA-N,,,CHEMBL2164689,,364647.0
+[C][C][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][S][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl][C][=C][C][C][Branch1][Ring1][C][C][=N][O][C][Ring2][Ring1][O][=Ring1][#Branch1],CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc3c(CC)noc13,3.92,LBEYMGDIPDOUKK-UHFFFAOYSA-N,,,CHEMBL279053,,9853.0
+[O][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],OC(=O)c1cc(ccc1O)c2ccc(F)cc2F,0.59,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][C][O][C][=C][C][=C][Branch2][Ring2][S][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P],CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(Cl)c(Cl)c4)cc1,2.94,NTOKZWCGGSZEAX-UHFFFAOYSA-N,,,CHEMBL1824832,,334309.0
+[O][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring1][=C][=O],OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O,2.03,WDGFFVCWBZVLCE-UHFFFAOYSA-N,135403797.0,"This molecule is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.",CHEMBL66953,,35504.0
+[C][C][=C][N][Branch2][Ring2][=C][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S][C][=Branch1][C][=O][N][C][Ring2][Ring1][S][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C(=O)NC1=O,2.35,QEKSOIKPWDSAHL-INIZCTEOSA-N,,,CHEMBL2331752,,
+[O][C@@H1][Branch2][Ring1][=C][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCSCCCNCCc1cccc(c1)C(F)(F)F)c2ccc(O)c3NC(=O)Sc23,1.21,FKVLSJZELYFVGN-IBGZPJMESA-N,,,CHEMBL1807826,,331262.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1CC(=O)O,2.87,XYCNWYSSGJBPJP-UHFFFAOYSA-N,10384259.0,"cid is 10384259,compound_name is 2-[5-Chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,cid_paras is 10384259,Molecular_Weight is 366.3,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 365.0044052,Monoisotopic_Mass is 365.0044052,Topological_Polar_Surface_Area is 67.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 431,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",CHEMBL1917419,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cn(C)c(C)n4,2.71,IXUDEFMPPSTAGQ-UHFFFAOYSA-N,,,CHEMBL2059869,,355894.0
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4,4.0,SIVKXCGNYRNTBX-UHFFFAOYSA-N,,,CHEMBL180184,,108465.0
+[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4,1.49,GIJXKZJWITVLHI-PMOLBWCYSA-N,,,CHEMBL1201203,,
+[O][C@@H1][Branch2][Ring2][Ring2][C][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45,1.99,QLAUZPPGGRVYJJ-SANMLTNESA-N,,,CHEMBL1947153,,344134.0
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],Oc1cccc(c1)N2C(=O)c3ccc(O)cc3C2=O,2.0,NJZLXWGGEPGTLA-UHFFFAOYSA-N,,,CHEMBL388473,,146400.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],NS(=O)(=O)c1ccc(NCc2ccccc2)cc1,1.7,HLIBJQGJVDHCNB-UHFFFAOYSA-N,2755709.0,This molecule is an aromatic amine.,CHEMBL2104196,,359267.0
+[C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCN(c1cccnc1)P(=O)(c2ccccc2)c3ccccc3,2.6,PRXWWJUWFYAFRK-UHFFFAOYSA-N,,,CHEMBL2312933,,374325.0
+[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Ring2][Ring1][N],CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2,3.84,AFNJCMOFGZACSP-JLTOFOAXSA-N,,,CHEMBL480601,,
+[F][C][Branch1][C][F][Branch1][C][F][C][O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Ring1][=Branch1],FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2,1.13,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,,
+[C][N][C][C][=C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],CN1CC=CCC(C1)c2oc3ccccc3c2,2.47,LBMMBEDCUJAMIZ-UHFFFAOYSA-N,,,CHEMBL2326689,,378462.0
+[C][C][N][Branch2][Ring2][=N][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccc(NC(=O)C)cc2)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.41,DZYPRLBOUVHBFD-UHFFFAOYSA-N,,,CHEMBL370826,,120186.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][S][C][C][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CC(=O)Nc1ccc2ccn(c3cc(Nc4ccn(C)n4)n5ncc(C#N)c5n3)c2c1,3.57,DDSXGXPBOKBKAJ-UHFFFAOYSA-N,,,CHEMBL2062570,,355960.0
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch2][Ring1][#Branch1][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][F][F],COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F,2.8,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][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][C][=Branch1][=N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1nnn[nH]1)C2=CC(=C3C=CC=CN3C2=O)Oc4ccccc4,0.67,ZUPLNRDTYQWUHP-UHFFFAOYSA-N,,,CHEMBL2104625,,
+[C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cccc2c(O)cc(nc12)c3ccccc3,2.3,ITBOMYQKVMBJAP-UHFFFAOYSA-N,817967.0,"CID is 817967,compound_name is 4-Hydroxy-8-methoxy-2-phenylquinoline,cid_paras is 817967,Molecular_Weight is 251.28,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 251.094628657,Monoisotopic_Mass is 251.094628657,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 371.0,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",CHEMBL15706,,
+[C][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],Cc1onc(n1)c2ccc(OCC3CN(C3)c4ccc(C)nn4)cc2,2.62,HCOIQQJHIUTQMB-UHFFFAOYSA-N,,,CHEMBL1835918,,336132.0
+[C][Branch2][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(N(Cc1ccccc1)c2nn[nH]n2)c3ccccc3,1.37,ZSZANQKJLIZZAT-UHFFFAOYSA-N,,,CHEMBL1456596,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][Branch2][Ring2][#C][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][=C][Branch1][C][C][S][Ring2][Ring2][Ring1],CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2,2.58,BCIXVEZFKFKQET-PMERELPUSA-N,10460941.0,"cid is 10460941,compound_name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid,cid_paras is 10460941,Molecular_Weight is 584.7,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 584.24572682,Monoisotopic_Mass is 584.24572682,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 857,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",CHEMBL358325,,88951.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@][C][C][C@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],CC(=O)c1ccc(nc1)N2CCN(CC2)S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C,2.21,PQZARRWRPXKNAY-DYESRHJHSA-N,,,CHEMBL465305,,
+[Cl][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][Cl],Clc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1Cl,3.3,YGCPMTVIAJZRNZ-UHFFFAOYSA-N,,,CHEMBL1957840,,345768.0
+[C][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][N][C][C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC1=CC(=O)NCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,3.02,WXHTZLXDTNQRJE-QGZVFWFLSA-N,,,CHEMBL2335905,,380343.0
+[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc3ccccc3,1.52,MFELOIQWSKQMLV-KRWDZBQOSA-N,,,CHEMBL1689136,,
+[Cl][C][=C][C][=C][C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][N][C][C][Ring1][=Branch1],Clc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCNCC3,0.68,RCQQWKQETBJWOO-FLIBITNWSA-N,,,CHEMBL2048864,,354980.0
+[C][S][C][=N][C][=Branch1][=C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CSc1nc(nn1Cc2ccccc2)c3ccccc3,3.83,MHWQFWUYBKZWOI-UHFFFAOYSA-N,,,CHEMBL314034,,
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S],Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,2.23,HENHQTJCDFNZOI-UHFFFAOYSA-N,,,CHEMBL417727,,25586.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C],Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(CCC(=O)Nc4ccccc4F)CC3,2.76,BMMXYTGQGZIMDY-UHFFFAOYSA-N,,,CHEMBL409494,,161238.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2,2.88,DFCUTNCAGIEUFG-UHFFFAOYSA-N,,,CHEMBL514690,,181845.0
+[C][N][Branch2][Ring2][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(CN3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C,3.0,JQTSMXRKIUPZQM-UHFFFAOYSA-N,,,CHEMBL1762541,,324251.0
+[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][N][=C][Branch1][#Branch1][O][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],NC(=O)c1cc(O)cc2nc(oc12)c3ccc(O)cc3,2.3,IEVRVWMQNQJHHK-UHFFFAOYSA-N,,,CHEMBL365903,,112439.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][=Branch2][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4occc4)c(OC)c1,3.09,QPVXGDQEVHBJSA-UHFFFAOYSA-N,3196682.0,"cid is 3196682,compound_name is N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)furan-2-carboxamide,cid_paras is 3196682,Molecular_Weight is 466.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 466.19040013,Monoisotopic_Mass is 466.19040013,Topological_Polar_Surface_Area is 81,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 688,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",CHEMBL472455,,189311.0
+[C][C@H1][Branch1][O][C][=C][N][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],C[C@H](C1=CNC(=S)N1)c2cccc(C)c2C,2.9,WQXVKEDUCPMRRI-JTQLQIEISA-N,11287722.0,"This molecule has been used in trials studying the treatment of Fibromyalgia, Cystitis, Interstitial, Irritable Bowel Syndrome, and Diabetic Neuropathy, Painful.",CHEMBL2107366,,
+[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][#C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(F)ccc12)c3ccccc3)c4ccccc4,3.62,ODKOWENRVMPUNY-GIFGLUKTSA-N,,,CHEMBL1682961,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N],CCc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,3.5,VWCWZRYTBYQNGZ-UHFFFAOYSA-N,,,CHEMBL1957374,,345595.0
+[C][N][Branch1][C][C][C][C][O][C][=C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][=Branch1][Cl],CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(cc2Cl)C(F)(F)F)ccc1Cl,2.99,UIZHOFJFIOCYLH-UHFFFAOYSA-N,,,CHEMBL1164033,,223526.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2=O,2.9,FLVROUNAFWXBQG-UHFFFAOYSA-N,,,CHEMBL1915315,,338300.0
+[C][O][C][=C][C][Branch1][C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCN(CC2)C3CCN(C)CC3,-0.4,TYDKAHFZLFMNQX-UHFFFAOYSA-N,,,CHEMBL2087421,,358184.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][O][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][N][=Ring1][O],CC(C)(C)c1cc(O)n2nc(N)nc2n1,-0.2,HAHXYPDRFMSLBJ-UHFFFAOYSA-N,,,CHEMBL1508448,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][N],COc1ccc(cc1)c2cc(O)c3cc(Cl)ccc3n2,2.7,RJLIRWCQLYBRNB-UHFFFAOYSA-N,,,CHEMBL14323,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Oc1ccc(cc1)c2csc(n2)c3ccc(O)cc3,3.7,DXKHZCDTFUMXPK-UHFFFAOYSA-N,,,CHEMBL456381,,
+[C][C@][C][C][C][=N][N][Branch2][Ring2][C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc4ccc(F)cc4C(=O)N)c5ccc(F)cc5,3.8,USAOJXKZYFGDCJ-UIOOFZCWSA-N,,,CHEMBL2147569,,361689.0
+[C][O][C][=C][C][=Branch2][Ring2][#Branch2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][Branch2][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)N5CCCC5)N6CCN(CC6)C(=O)C,3.5,QNEXUFYNUMBJSS-UHFFFAOYSA-N,,,CHEMBL1809223,,331788.0
+[C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],Cc1ccc2[nH]ccc2c1c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5CCOCC5,1.7,OCJGFBNNPTYFNE-UHFFFAOYSA-N,,,CHEMBL2325719,,
+[N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Nc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,3.45,OOZYHAYVTFPQGA-UHFFFAOYSA-N,,,CHEMBL129982,,
+[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C@H1][Branch1][Branch1][C][=C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O],O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O,3.28,ZGSXEXBYLJIOGF-ALFLXDJESA-N,44483163.0,"This molecule is a dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has a role as an axin stabilizer and a Wnt signalling inhibitor. It is a dicarboximide, a bridged compound, a member of quinolines and a member of benzamides.",CHEMBL562310,,196215.0
+[C][C][C][C][S][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],CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,1.51,JUZWTKSKLZRPBL-QYVSTXNMSA-N,10689555.0,"cid is 10689555,compound_name is 2-(Butylsulfanyl)adenosine,cid_paras is 10689555,Molecular_Weight is 355.42,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 355.13142534,Monoisotopic_Mass is 355.13142534,Topological_Polar_Surface_Area is 165,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 423,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",CHEMBL1233689,,228903.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O],Oc1ccc(cc1)c2ccc3cc(O)ccc3c2,4.0,SKPPZWVFPOQPOT-UHFFFAOYSA-N,,,CHEMBL191974,,116297.0
+[N][C][=C][C][=Branch1][#C][=N][C][=C][Branch1][Branch2][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][#N][C][=C][C][=C][S][Ring1][Branch1],Nc1cc(nc2c(cnn12)C#N)c3cccs3,2.3,BUZJMSXTYXPIDN-UHFFFAOYSA-N,,,CHEMBL2062555,,355945.0
+[C][C][C][Branch2][Ring1][Branch2][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(OC)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,1.39,BGZZDTDZGABGIV-UHFFFAOYSA-N,,,CHEMBL1829409,,334729.0
+[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][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][N][=N][Ring2][Ring1][P],Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,0.53,OYOBXWLKVCUSDI-UHFFFAOYSA-N,15133385.0,"cid is 15133385,compound_name is N,N'-bis(4-amino-2-methylquinolin-6-yl)hexanediamide,cid_paras is 15133385,Molecular_Weight is 456.5,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 456.22737416,Monoisotopic_Mass is 456.22737416,Topological_Polar_Surface_Area is 136,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,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 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL313206,,
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][Branch1][Ring2][C][C][#N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][C][=C][Ring2][Ring1][=Branch2],CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1,2.24,UUISESFNPSRBFN-UHFFFAOYSA-N,,,CHEMBL421583,,58469.0
+[N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][S],NC(=O)C1=CN(Cc2ccc(F)c(F)c2)C(=O)C=C1,1.37,YLGHTWPQHBGBJX-UHFFFAOYSA-N,2764874.0,"CID is 2764874,compound_name is 1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxamide,cid_paras is 2764874,Molecular_Weight is 264.23,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 264.07103389,Monoisotopic_Mass is 264.07103389,Topological_Polar_Surface_Area is 63.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 448.0,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 >39.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1903477,,
+[C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][C][C][C][Ring1][Ring2],COc1ccc(c(C)n1)c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5,3.92,PTZYAMKMZPOADN-UHFFFAOYSA-N,,,CHEMBL2068881,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,2.48,XSLRDELRVIJSAN-UHFFFAOYSA-N,11690372.0,"cid is 11690372,compound_name is 4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid,cid_paras is 11690372,Molecular_Weight is 423.9,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 423.1601214,Monoisotopic_Mass is 423.1601214,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 630,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",CHEMBL564607,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][S][N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C][C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5,2.89,QNJAKUMXJFWQOG-UHFFFAOYSA-N,,,CHEMBL201307,,123526.0
+[C][C@H1][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c3ccccc3,0.54,SNMDUARWLPWWOD-INIZCTEOSA-N,,,CHEMBL1689134,,
+[C][C][C][S][C][=N][C][Branch2][Ring1][C][N][C][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1nc(NC[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,2.61,DXCCQDZRHQWJET-QAQDUYKDSA-N,,,CHEMBL2153184,,362831.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],Cc1ccccc1CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4,2.3,NIKZHXWCQGUKKR-UHFFFAOYSA-N,,,CHEMBL1957850,,345778.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][=N][N][C][=C][C][N][Branch1][N][C][C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][NH1][C][=C][C][Ring2][Ring1][O][=Ring1][Branch1],CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4N(CCc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25,2.61,HZTYDQRUAWIZRE-UHFFFAOYSA-N,25182616.0,This molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.,CHEMBL464552,,183597.0
+[O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5)cc3,1.4,IOEYWFCDGXVEFG-JVHFYALYSA-N,,,CHEMBL1940315,,342780.0
+[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)cc1,1.93,HQFWVSGBVLEQGA-UHFFFAOYSA-N,2480.0,This molecule is a benzoate ester.,CHEMBL129529,,
+[O][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C(N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,2.17,JHJPBZPNRYMQKP-UHFFFAOYSA-N,,,CHEMBL2158819,,363407.0
+[O][C][C][C@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],OCC[C@]1(CCCNC1)c2oc3ccccc3c2,0.06,QLSUBNPMUSWHLS-HNNXBMFYSA-N,,,CHEMBL2321994,,375967.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC(C)(O)C4,3.18,UVIGRBNLWYPDGL-UHFFFAOYSA-N,24825266.0,"cid is 24825266,compound_name is 5-[(3-hydroxy-3-methylazetidin-1-yl)carbonyl]-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825266,Molecular_Weight is 509.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 509.15961198,Monoisotopic_Mass is 509.15961198,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 863.0,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",CHEMBL439871,,126990.0
+[O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc2OC(=O)C(=Cc2c1)c3ccccc3,3.12,CYKDIFJDBMRWNV-UHFFFAOYSA-N,,,CHEMBL467028,,
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN(C1CCN(Cc2ccc(cn2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,1.9,RNCKTWHQXIORDB-UHFFFAOYSA-N,,,CHEMBL2010838,,348051.0
+[N][C][=N][NH1][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],Nc1n[nH]c(Nc2ccccc2)n1,1.06,SFXBTXYONCDQJY-UHFFFAOYSA-N,,,CHEMBL1449167,,273629.0
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=Branch1][#C][=C][\C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][\C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN4CCN(C)CC4)\c2c1,3.16,GFBKORZTTCHDGY-UWVJOHFNSA-N,941651.0,This molecule is a N-methylpiperazine. It has a role as an anticoronaviral agent.,CHEMBL1201,,
+[C][N][Branch2][Ring2][=C][C][=C][C][=N][C][Branch2][Ring2][C][N][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)N3CCN(C)CC3)N4CCOCC4)n1)c5cc(CO)ccc5C,2.61,KRHCFMCQXRZKHH-UHFFFAOYSA-N,,,CHEMBL1762539,,324249.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1,1.2,JZXIDVJITODWRO-UHFFFAOYSA-N,6538989.0,"cid is 6538989,compound_name is 2,4-Bis anilino pyrimidine deriv. 5,cid_paras is 6538989,Molecular_Weight is 404.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 404.19607403,Monoisotopic_Mass is 404.19607403,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 545,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",CHEMBL99689,,58763.0
+[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)c2cccnc12,2.19,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,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(CC#Cc4ccccc4)C3=O,1.78,CDEGIIIGFZCIJQ-UHFFFAOYSA-N,,,CHEMBL226781,,142086.0
+[O][C@@H1][Branch2][Ring1][N][C][N][C][C][C][=C][C][=C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1ccc(CNCCc2ccccc2F)cc1)c3ccc(O)c4NC(=O)Sc34,1.3,KVPZYDQQJGCISF-QHCPKHFHSA-N,,,CHEMBL1944692,,343183.0
+[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][Ring2][Ring1][C][Ring1][=Branch1],CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13,3.15,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,,
+[C][C][=C][C][Branch2][Ring2][Ring2][C][O][C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][O],Cc1cc(COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C)ccn1,3.7,SEFGCAWIEXGQET-UHFFFAOYSA-N,,,CHEMBL2086676,,
+[C][C][C][N][Branch1][C][C][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2],CCCN(C)c1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,2.28,DBVAIWWZAHIRPF-KRWDZBQOSA-N,,,CHEMBL2153304,,362858.0
+[N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC12CCC(CC1)(CC2)c3ccccc3,0.29,JXMVQBDHMBOHDH-UHFFFAOYSA-N,,,CHEMBL288524,,19825.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][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][C][Ring1][#C][C][N][=N][NH1][N][=Ring1][Branch1],COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)c5nn[nH]n5,2.7,XHOAFDVVRSLKGI-UHFFFAOYSA-N,,,CHEMBL311862,,
+[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C],CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C,1.24,YZOQZEXYFLXNKA-UHFFFAOYSA-N,10309114.0,"This molecule has been used in trials studying the treatment of Melanoma, Neoplasms, Breast Cancer, Ovarian Cancer, and Cervical Cancer, among others.",CHEMBL549344,,
+[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=N][C][=Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5CC[C@@H](O)C5,1.61,YCHYUPBHYYIHNM-OAHLLOKOSA-N,24825270.0,"cid is 24825270,compound_name is 5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-6-{[2-(methylamino)-1H-1,3-benzodiazol-1-yl]methyl}-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825270,Molecular_Weight is 510.6,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 510.20492463,Monoisotopic_Mass is 510.20492463,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 876.0,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",CHEMBL426851,,127026.0
+[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],CC(C)Oc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,3.1,LKYAZIWQMLWADO-UHFFFAOYSA-N,,,CHEMBL365472,,110731.0
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CC(=O)Nc1nnc(s1)S(=O)(=O)N,-0.78,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][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,1.02,SZXBYKZAJAJDDC-IBGZPJMESA-N,11597936.0,"cid is 11597936,compound_name is (S)-2-(4-chloro-2-((4-(phenylsulfonyl)-3-propylpiperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11597936,Molecular_Weight is 467.0,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 466.1329208,Monoisotopic_Mass is 466.1329208,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 680,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",CHEMBL1689124,,
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(NC(=O)C)cc4,2.9,HYIPAFGYQGEMML-UHFFFAOYSA-N,,,CHEMBL182878,,108397.0
+[N][C][=N][C][=N][C][S][C][=Branch1][#Branch1][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Branch1][=C][N][=C][N][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ncnc2sc(nc12)c3c(ncn3C[C@H]4CCCO4)c5ccccc5,2.65,XFQVAGHLSGFVLY-CYBMUJFWSA-N,,,CHEMBL1079772,,214455.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C2CCCCC2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,2.87,FDJOVVMWHJYSLR-UHFFFAOYSA-N,10459820.0,"cid is 10459820,compound_name is {2-Cyclohexyl-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester,cid_paras is 10459820,Molecular_Weight is 536.5,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 536.22465459,Monoisotopic_Mass is 536.22465459,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 951,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",CHEMBL11428,,3246.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4ncccc4c3c5ccccc5,2.0,OAVFNCRJWQAXCI-UHFFFAOYSA-N,,,CHEMBL2035028,,352566.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][C][O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][P][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],CC(=O)Nc1ccc2ccn(c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,2.58,NUDFPMSBYIFHBD-UHFFFAOYSA-N,,,CHEMBL2062572,,355962.0
+[C][O][C][=C][C][=Branch1][P][=N][/C][-/Ring1][Branch1][=C][\C][NH1][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COC1=CC(=N/C/1=C\c2[nH]c(C)cc2C)c3cc4ccccc4[nH]3,2.55,RFTSSZJZXOSICM-GRSHGNNSSA-N,,,CHEMBL408194,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3,1.2,BRBWRHWPBGPXQR-UHFFFAOYSA-N,,,CHEMBL254359,,160914.0
+[C][C][C][Branch1][Branch1][C][C][N][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N],CCC(CCNC)Oc1cc(Cl)ccc1C#N,0.38,VJGKGXRSJKSLFP-UHFFFAOYSA-N,,,CHEMBL1789148,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],O=C(Nc1ccccc1)c2oc3ccccc3c2,3.44,JJZXIMHWWAENGR-UHFFFAOYSA-N,,,CHEMBL1477550,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC,3.6,NDHNEUUBLJKLCP-UHFFFAOYSA-N,,,CHEMBL371888,,118432.0
+[C][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.08,IDMVTOZYZLLLTD-QGZVFWFLSA-N,,,CHEMBL2335893,,380331.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][P][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,2.22,ZCSSBKPWYBEIFP-UHFFFAOYSA-N,10347501.0,"cid is 10347501,compound_name is {2-(4-Fluoro-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid pyridin-4-ylmethyl ester,cid_paras is 10347501,Molecular_Weight is 549.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 10,Exact_Mass is 549.16353150,Monoisotopic_Mass is 549.16353150,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 986,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",CHEMBL11144,,3132.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][S][N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C][C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN5CCC(CO)CC5,2.11,JLBXEVHWZFQSBL-UHFFFAOYSA-N,,,CHEMBL216769,,135005.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(F)cccc34,0.53,XONPFUGOIKOYNU-UHFFFAOYSA-N,,,CHEMBL213854,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)Cc3ccccc3,0.81,QBQUBJUVXAGSSR-XJABCFGWSA-N,,,CHEMBL1950725,,
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.66,WFJBUKXLKMXFQU-UHFFFAOYSA-N,,,CHEMBL1916280,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][Cl],CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl,2.0,CYAXTHULEFHIMG-UHFFFAOYSA-N,,,CHEMBL2171014,,365583.0
+[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][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)O)c(C)n2c3ccnc4cc(Cl)ccc34,1.68,VJXYIASUBZUHMU-UHFFFAOYSA-N,,,CHEMBL213029,,
+[N][C][=Branch1][C][=N][N][C][=C][C][Branch1][C][Cl][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=N)Nc1cc(Cl)nc(n1)c2ccccc2,2.16,DPTWAGJLIDIXLY-UHFFFAOYSA-N,,,CHEMBL422329,,91461.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],COc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,2.8,RGBYOBYZQMONMB-UHFFFAOYSA-N,11538502.0,"cid is 11538502,compound_name is 5-(3-methoxyanilino)-N-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11538502,Molecular_Weight is 396.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 396.15460314,Monoisotopic_Mass is 396.15460314,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 535,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",CHEMBL2036594,,353010.0
+[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][=C][Ring1][P],CC(C)Oc1cc(OCCCN2CCCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,3.1,DVAZOVKPBNZYLL-UHFFFAOYSA-N,11974213.0,"cid is 11974213,compound_name is N-(5-chloro-1,3-benzodioxol-4-yl)-5-isopropoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine,cid_paras is 11974213,Molecular_Weight is 485.0,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 484.1877331,Monoisotopic_Mass is 484.1877331,Topological_Polar_Surface_Area is 78,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 640,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",CHEMBL214376,,134693.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CCN(CC)CCOc1ccc(cc1OC)N(C)C(=O)c2ccc(cc2)c3ccc(cc3)C(F)(F)F,3.13,JAIIZWCZERLWEK-UHFFFAOYSA-N,,,CHEMBL2110360,,359363.0
+[C][C@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C)C(C)(C)C,1.84,RVYSGEXWPGHSKN-INIZCTEOSA-N,,,CHEMBL1934270,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][O][Ring1][#Branch1],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(Cl)cccc34,1.27,IGAKOCYZIOYZOG-UHFFFAOYSA-N,,,CHEMBL378730,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3occc3,2.42,NFYUQVQNSZEYOD-UHFFFAOYSA-N,652876.0,"CID is 652876,compound_name is Furan-2-yl-[4-(4-methoxy-benzoyl)-piperidin-1-yl]-methanone,cid_paras is 652876,Molecular_Weight is 313.3,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 313.13140809,Monoisotopic_Mass is 313.13140809,Topological_Polar_Surface_Area is 59.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 423.0,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",CHEMBL1545465,,
+[C][O][C][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Ring1][P][=C][C][=C][Ring2][Ring1][N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1],COc1cc(Nc2ncnc3cccc(O[C@H](C)C(=O)N4CCOCC4)c23)ccc1Oc5ccc(C)nc5,3.6,WZACCHHDKDZYQO-LJQANCHMSA-N,,,CHEMBL411799,,165793.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C],COc1ccc(C=NN=Cc2ccc(OC)c(OC)c2)cc1OC,3.38,DCROUMFSOORFPU-UHFFFAOYSA-N,,,CHEMBL1870384,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C],CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,1.21,KXSMUDWNWWFRRE-UHFFFAOYSA-N,,,CHEMBL2208437,,370617.0
+[C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][C][=N][C][C][C][C][C][C][=Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN(C1CCN(Cc2nc3CCCCc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,2.5,BIXKSWBUHPYYET-UHFFFAOYSA-N,,,CHEMBL2010843,,348056.0
+[C][C@H1][Branch2][Ring2][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch2][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],C[C@H](Oc1ccc(Cl)cc1CN2CCN([C@@H](C)C2)C(=O)Cc3ccc(Cl)cc3)C(=O)O,1.66,FDGBGRZYIGYTBW-HOTGVXAUSA-N,,,CHEMBL1689133,,
+[C][N][S][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1SC(=NC1=O)NCc2ccccc2,1.2,SBWJZIDQESAGHF-UHFFFAOYSA-N,24745723.0,"cid is 24745723,compound_name is 5-(Benzylamino)-2-methyl-1,2,4-thiadiazol-3-one,cid_paras is 24745723,Molecular_Weight is 221.28,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 221.06228316,Monoisotopic_Mass is 221.06228316,Topological_Polar_Surface_Area is 70,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 274.0,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",CHEMBL263655,,
+[C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][C][C][N][C][=Branch2][Ring1][O][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],CC(C)N1CCC[C@H](CN2C(=Nc3ccc(cc3C2=O)c4ccc(Cl)cc4)C)C1,3.3,ARLXUYKHWSHMLR-SFHVURJKSA-N,,,CHEMBL244936,,144959.0
+[Cl][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Clc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.65,XQUAGZLGGXLBJT-HZPDHXFCSA-N,,,CHEMBL2164687,,364645.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][S],COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)c1,0.91,PLKYHUCBRLEYME-QHCPKHFHSA-N,,,CHEMBL1945044,,343337.0
+[N][C][=N][C][=C][C][=C][Branch1][N][C][Branch1][C][N][=N][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br],Nc1ncc2cc(c(N)nc2n1)c3c(Br)cccc3Br,2.06,HGIPWJYTPOHUGK-UHFFFAOYSA-N,,,CHEMBL57531,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N],OC(=O)c1cccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)c1,1.26,JVDFBAQLTSMMBQ-UHFFFAOYSA-N,,,CHEMBL2158832,,363420.0
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][Branch2][S][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc3ccccc3,3.41,TVPQYKDHFUUDKK-UHFFFAOYSA-N,734373.0,"CID is 734373,compound_name is 3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,cid_paras is 734373,Molecular_Weight is 311.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 311.10923335,Monoisotopic_Mass is 311.10923335,Topological_Polar_Surface_Area is 96.2,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 399.0,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",CHEMBL1212983,,
+[C][C@H1][C][N][Branch2][Ring2][=Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,3.5,LMLPLWPZYOTASZ-INIZCTEOSA-N,,,CHEMBL2086659,,
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][=Branch2][=C][Ring1][P][C][Ring2][Ring1][#Branch2][=O][C][=N][C][=N][N][Ring1][Branch1][C],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6ncnn6C,3.8,CBXIPFKHWZNEAX-UHFFFAOYSA-N,,,CHEMBL2087844,,358383.0
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][=Branch2][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][NH1][N][=C][C][C][C][C][=Ring1][Branch2][Ring1][Branch1],CCN(CC)c1ccc(cc1)c2nn3c(nnc3s2)c4[nH]nc5CCCc45,3.37,IHNSNLDESXQRAG-UHFFFAOYSA-N,,,CHEMBL1329237,,242737.0
+[N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2sccc12,1.19,DYTQGJLVGDSCLF-UHFFFAOYSA-N,,,CHEMBL1972934,,
+[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc2c(c1)c3ccccc3S2(=O)=O)C(F)(F)F,3.0,GZWMDPGUFOOZAX-UHFFFAOYSA-N,10690586.0,"cid is 10690586,compound_name is N-(5,5-dioxodibenzothiophen-2-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide,cid_paras is 10690586,Molecular_Weight is 371.3,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 371.04391352,Monoisotopic_Mass is 371.04391352,Topological_Polar_Surface_Area is 91.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,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",CHEMBL140642,,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][N][C][C][C][Branch1][Branch1][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],CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,0.42,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,,
+[N][C][=C][Branch2][Ring1][#Branch2][N][=N][C][=C][Branch1][N][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],Nc1c(nnc2c(c(F)ccc12)c3ncccn3)C(=O)NC4CC4,1.59,PFWJGELUMKPKOA-UHFFFAOYSA-N,,,CHEMBL1631472,,
+[N][C][=Branch1][C][=N][N][C][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],NC(=N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(=O)O,0.18,RRKKJYBCPXAJAO-IBGZPJMESA-N,,,CHEMBL389348,,143437.0
+[O][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],OC[C@H](O)C(=O)N1CCC(=CC1)c2ccc(cc2F)N3C[C@H](COc4ccon4)OC3=O,1.09,GVYOPGVBTFTTBR-QAPCUYQASA-N,,,CHEMBL132293,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C@@][Ring1][Branch1][C][C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P],Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@@H](CC4)C(=O)O)c2,1.2,QZOAOSNSNYIGEZ-CAJLXGCNSA-N,,,CHEMBL2178949,,367101.0
+[C][O][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][C][=C][O][C][Ring1][=C][=Ring1][Branch1],COc1c2OC(=O)C=Cc2cc3ccoc13,1.97,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][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CC(C)CNCc1ccc(cc1)c2ccccc2S(=O)(=O)N3CCCC3,1.9,OWVIKBRKPCTDEP-UHFFFAOYSA-N,,,CHEMBL1818341,,332615.0
+[F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],Fc1cc(Cl)ccc1N2CCN(CC2)C(=O)COCc3ccncc3,2.55,OARMBUFDWXNMIR-UHFFFAOYSA-N,,,CHEMBL1289114,,
+[O][C][C][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OCCNCc1cc(Br)ccc1OCc2ccc(Cl)cc2,2.98,AVTGWJNSLCDMMD-UHFFFAOYSA-N,,,CHEMBL1626156,,315672.0
+[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl],FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl,3.95,MNDBXUUTURYVHR-UHFFFAOYSA-N,449193.0,This molecule is a selective inhibitor of phosphodiesterase-4 (PDE-4) that has unique antiinflammatory activity and is used to treat and prevent exacerbations of chronic obstructive pulmonary disease (COPD). This molecule has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL193240,,
+[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cccc(C(=O)N)c1NC(=O)c2ccccc2,1.09,OKKDRJRENIHJDI-UHFFFAOYSA-N,10729608.0,"cid is 10729608,compound_name is 2-Benzamido-3-methylbenzamide,cid_paras is 10729608,Molecular_Weight is 254.28,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 254.105527694,Monoisotopic_Mass is 254.105527694,Topological_Polar_Surface_Area is 72.2,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 337,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",CHEMBL151592,,
+[C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],Cc1nnc(N)s1,-0.4,HMPUHXCGUHDVBI-UHFFFAOYSA-N,66949.0,This molecule is a member of thiadiazoles.,CHEMBL1288960,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2],Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4c(F)cccc34)CC2,3.0,GWVFJNPANMKQSY-QGZVFWFLSA-N,,,CHEMBL2207657,,370391.0
+[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O],NC(=N)c1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc4cc(Br)ccc4c3,0.36,LBCUUCWBGBAERQ-UHFFFAOYSA-N,,,CHEMBL62746,,34422.0
+[C][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,0.51,MQHPWUBVLJTMGV-UHFFFAOYSA-N,,,CHEMBL1180267,,
+[C][O][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N],C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1,3.27,XPXGYINSBORUMM-UHFFFAOYSA-N,,,CHEMBL243978,,
+[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CC(C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,3.61,IBDWQXAELRUGCY-UHFFFAOYSA-N,,,CHEMBL550904,,198576.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc1,2.19,DIDVYKHDKJBUNI-UHFFFAOYSA-N,6619879.0,"cid is 6619879,compound_name is 4-[2-[(3-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]benzenesulfonamide,cid_paras is 6619879,Molecular_Weight is 394.5,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 394.12119501,Monoisotopic_Mass is 394.12119501,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 598,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",CHEMBL1952147,,345054.0
+[C][C@H1][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][N][=C][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch1][C][=Branch1][C][=O][O],C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,-0.35,GSDSWSVVBLHKDQ-JTQLQIEISA-N,149096.0,"This molecule is a third generation fluoroquinolone that is widely used in the treatment of mild-to-moderate respiratory and urinary tract infections due to sensitive organisms. This molecule has been linked to rare instances of clinically apparent hepatic injury marked by a short latency period and a hepatocellular pattern of enzyme elevations, similar to what has been described with ciprofloxacin.",CHEMBL33,,
+[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)nc1,2.8,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@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3cccc(F)c3)c4ccccc4,4.05,NVWGATMYFMKIAB-FQEVSTJZSA-N,,,CHEMBL516441,,177426.0
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch2][Ring1][=Branch1][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N],COc1cc2c(Nc3ccc(F)cc3F)c(cnc2cc1N4CCN(C)CC4)C(=O)N,1.75,LRFIHKNBXARJMM-UHFFFAOYSA-N,,,CHEMBL480618,,177587.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CNC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,1.99,CWFNNQMBLVACQD-QHCPKHFHSA-N,,,CHEMBL1940296,,342763.0
+[N][C][=C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Branch1][N][=C][Branch1][=N][N][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][#N],Nc1c(NC2CCOC2)nc(nc1N3CCOCC3)C#N,1.6,WOCQYAHWWSPUDN-UHFFFAOYSA-N,,,CHEMBL446519,,173455.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N],CN1C(=O)C=C(CCc2ccccc2)N=C1N,2.0,MALAKURYZJFBLT-UHFFFAOYSA-N,,,CHEMBL237888,,150052.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][C][=N][C][=Branch2][Ring1][Ring1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][S][Ring1][#C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#C],CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)c5cccc6[nH]ncc56)CC1,3.3,LHNIIDJUOCFXAP-UHFFFAOYSA-N,17755052.0,"This molecule is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperazines, a member of morpholines, a member of indazoles and a thienopyrimidine.",CHEMBL521851,,
+[C][C][Branch1][C][C][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2],CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,1.32,FUIYMYNYUHVDPT-HDJSIYSDSA-N,,,CHEMBL473967,,173007.0
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.7,GDRRHBZSXZXDLL-UHFFFAOYSA-N,,,CHEMBL2171037,,365606.0
+[C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCC(=O)Nc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,2.78,MCKPLODGBCOICL-UHFFFAOYSA-N,,,CHEMBL2335887,,380325.0
+[C][C][=C][C][Branch2][Ring2][=N][O][C][C][C][N][Branch2][Ring1][S][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Cl],Cc1cc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,2.54,HLXZPGHNFUSVMT-SANMLTNESA-N,,,CHEMBL2158782,,363386.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC,3.3,CEQUQTKEVIQAMX-UHFFFAOYSA-N,21701560.0,"cid is 21701560,compound_name is 2-Chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol,cid_paras is 21701560,Molecular_Weight is 331.75,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 331.072369,Monoisotopic_Mass is 331.072369,Topological_Polar_Surface_Area is 76.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 390.0,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",CHEMBL235851,,148547.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.2,GHETXRUUPUTFCN-UHFFFAOYSA-N,,,CHEMBL2325736,,377896.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][N][=C][Branch1][S][N][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4,1.2,JEGHXKRHKHPBJD-UHFFFAOYSA-N,49784945.0,This molecule has been used in trials studying the treatment of Solid Tumors.,CHEMBL1684984,,
+[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Ring1][S][=N][Ring2][Ring1][Branch1],Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,2.22,LTSQDQVTNREIAO-UHFFFAOYSA-N,,,CHEMBL414017,,535.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C],Cc1c(Sc2ccc(Cl)cc2)c3ccc(cc3n1CC(=O)O)S(=O)(=O)C,0.79,VBNVWLWDXYXHRY-UHFFFAOYSA-N,,,CHEMBL1917430,,
+[C][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],COc1cc(c(OC)nn1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,2.75,KJDDJAPSHCVDDC-UHFFFAOYSA-N,,,CHEMBL1783285,,327716.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CN1CCN(CC1)c2ccc3ncc(C(=O)N)c(Nc4ccc(F)cc4F)c3c2,2.3,ZOSVYXDRJYOICQ-UHFFFAOYSA-N,,,CHEMBL481400,,177570.0
+[C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][Ring1][P],CCn1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC)n2,2.53,HBGBNRBGCBVAFP-UHFFFAOYSA-N,,,CHEMBL519422,,170808.0
+[O][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4,2.25,LLBLNMUONVVVPG-UHFFFAOYSA-N,133633.0,This molecule is a member of piperidines.,CHEMBL445102,,30363.0
+[C][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],CCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1,3.63,IMXLKPSPRSVIRB-UHFFFAOYSA-N,,,CHEMBL2088094,,358517.0
+[C][C][N][C][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N,0.95,BTWYENOIXSPNND-UHFFFAOYSA-N,11638904.0,"cid is 11638904,compound_name is n-(2-Aminophenyl)-4-{5-[(ethylamino)methyl]-1,3-thiazol-2-yl}benzamide,cid_paras is 11638904,Molecular_Weight is 352.5,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 352.13578245,Monoisotopic_Mass is 352.13578245,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 428,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",CHEMBL256322,,160895.0
+[F][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NCC#N,2.77,FLFQFDSLOURIOC-HUUCEWRRSA-N,,,CHEMBL2164677,,364636.0
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],Clc1cc(Cl)cc(CS(=O)(=O)NCC(N2CCCCCC2)c3ccccc3)c1,3.23,GIMVWSSMBYUNSF-UHFFFAOYSA-N,,,CHEMBL1209430,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N,0.67,VNQPOUUFPRFJLK-RTBURBONSA-N,,,CHEMBL2171990,,365873.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C],FC(F)(F)c1nnc2ccc(nn12)N3CCN(Cc4ccc(cc4)C#N)CC3,2.9,WGKJEPNCSMEMQS-UHFFFAOYSA-N,,,CHEMBL2346967,,381541.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S+1][Branch1][C][O-1][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(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,2.0,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,,
+[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5,3.04,HGVNLRPZOWWDKD-UHFFFAOYSA-N,11647372.0,"This molecule is a triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, a member of benzimidazoles, a triamino-1,3,5-triazine and an organofluorine compound.",CHEMBL586702,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C,1.46,FGMGPEMCJNZRKA-YSIASYRMSA-N,,,CHEMBL1950842,,
+[C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][O][C][C][O][C][=Ring1][=Branch2][Ring1][=Branch1],CC1CCN(CC1)C(=O)c2scc3OCCOc23,2.26,DDRLGEHQIRZJQA-UHFFFAOYSA-N,709430.0,"CID is 709430,compound_name is (2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)(4-methylpiperidin-1-yl)methanone,cid_paras is 709430,Molecular_Weight is 267.35,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 267.09291458,Monoisotopic_Mass is 267.09291458,Topological_Polar_Surface_Area is 67,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 317.0,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",CHEMBL1345229,,
+[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C[C@H](NC1=NC(=O)C(C)(S1)C(F)(F)F)c2ccccc2F,3.1,KNHNFKZUNFPPQE-KAJCPDDVSA-N,,,CHEMBL448483,,136411.0
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c2ccc(Br)cc2,3.4,NIABXQNAUHOSTJ-UHFFFAOYSA-N,,,CHEMBL1538897,,296515.0
+[C][O][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,1.86,UKKAXPVDQSQDFB-UHFFFAOYSA-N,,,CHEMBL2335881,,380319.0
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],Nc1ccc(cc1)S(=O)(=O)N2CCCC2,0.98,JTIWXDLCUZTDFM-UHFFFAOYSA-N,,,CHEMBL1302214,,
+[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3ccccc3)c4ccccc4,3.89,WHYVQTNGHLVEHF-FQEVSTJZSA-N,10762413.0,"cid is 10762413,compound_name is (S)-N-(alpha-ethylbenzyl)-3-amino-2-phenylquinoline-4-carboxamide,cid_paras is 10762413,Molecular_Weight is 381.5,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 381.184112366,Monoisotopic_Mass is 381.184112366,Topological_Polar_Surface_Area is 68,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 526,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",CHEMBL480818,,177383.0
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ccccc4,1.99,COZCJUWJQAPZFH-RTBURBONSA-N,91207625.0,"cid is 91207625,compound_name is (2R)-N-(1-cyanocyclopropyl)-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide,cid_paras is 91207625,Molecular_Weight is 380.5,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 380.22122615,Monoisotopic_Mass is 380.22122615,Topological_Polar_Surface_Area is 76.4,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 636,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",CHEMBL2171991,,365874.0
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC,4.04,UBIIFKJMNRPNMT-CQSZACIVSA-N,11955614.0,"cid is 11955614,compound_name is 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline,cid_paras is 11955614,Molecular_Weight is 403.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 403.16443955,Monoisotopic_Mass is 403.16443955,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 569,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",CHEMBL219445,,
+[C][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CCc1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,2.1,LABRGLYROLKYDZ-IAGOWNOFSA-N,,,CHEMBL2070940,,357537.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C],Cc1ccc(cc1)n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C,2.5,IXDHWCZBBOOEKO-UHFFFAOYSA-N,,,CHEMBL1562923,,
+[O][C@@H1][Branch2][Ring2][N][C][N][C][C][C][C][C][C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1],O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)c4ccc(O)c5NC(=O)C=Cc45,2.16,NVEMUJANQDPDSC-DHUJRADRSA-N,,,CHEMBL1683934,,320984.0
+[C][N][C][=C][Branch1][C][Cl][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C],CNc1c(Cl)cnc2[nH]c(nc12)c3ccc(OCCN4CCOCC4)cc3,2.63,LUAFLHQGGFUREA-UHFFFAOYSA-N,,,CHEMBL2011924,,348487.0
+[C][O][C][=C][Branch1][P][N][C][C][O][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][S][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=Ring1][#Branch2][C][=Branch1][C][=O][O],COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,-0.62,HPXHHPSHSQYSGC-ZDUSSCGKSA-N,,,CHEMBL2088121,,
+[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC1CCCCC1)c2cccnc2Sc3ccccc3,3.01,HKVUCJJWNPPILK-UHFFFAOYSA-N,8083388.0,"cid is 8083388,compound_name is N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide,cid_paras is 8083388,Molecular_Weight is 312.4,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 312.12963444,Monoisotopic_Mass is 312.12963444,Topological_Polar_Surface_Area is 67.3,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 351,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 11.2[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1870155,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,3.72,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,,
+[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O,3.4,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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][F][Branch1][C][F][F],CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)N)C(F)(F)F,2.77,IIMHZOFZEZTKQT-UHFFFAOYSA-N,,,CHEMBL1778653,,
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13,4.37,HPEZMJRVQAFZQC-SECBINFHSA-N,,,CHEMBL396043,,146983.0
+[O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CSc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,3.6,YFONOXVYUGNQML-UHFFFAOYSA-N,,,CHEMBL331019,,69711.0
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(cc3)[N+](=O)[O-],3.24,MBIGOEQMRVYLDL-UHFFFAOYSA-N,12241083.0,"cid is 12241083,compound_name is 5,7-Dihydroxy-3-(4-nitrophenyl)chromen-4-one,cid_paras is 12241083,Molecular_Weight is 299.23,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 299.04298701,Monoisotopic_Mass is 299.04298701,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 491,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",CHEMBL203854,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4,3.46,WISBCZMGDULQTO-UHFFFAOYSA-N,24825263.0,"cid is 24825263,compound_name is 5-(azetidin-1-ylcarbonyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825263,Molecular_Weight is 479.5,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 479.1490473,Monoisotopic_Mass is 479.1490473,Topological_Polar_Surface_Area is 89.2,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 789.0,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",CHEMBL380673,,126977.0
+[C][C@@H1][Branch1][C][O][C@@H1][C@H1][C@@H1][Branch1][C][C][C][=Branch2][Ring1][=C][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=N][C][C][S][Ring1][Branch1],C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4,2.1,SNUDIPVBUUXCDG-QHSBEEBCSA-N,9892071.0,This molecule is a member of carbapenems and a pivaloyloxymethyl ester.,CHEMBL2107486,,
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=N][C][C][=C][Branch1][=Branch1][O][C][=Ring1][Branch1][C][C][#N][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring2][C][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(oc6C)C#N)c3C1=O,4.26,TTYXLWOKFASPTH-UHFFFAOYSA-N,,,CHEMBL2087625,,358304.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2c(NC(=O)Nc3c(Cl)cccc3Cl)ncnc2cc1OCC4CCN(C)CC4,2.7,LFKKTLUGAAHREA-UHFFFAOYSA-N,,,CHEMBL216749,,
+[C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][N][Ring1][=C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1c(c2c(NS(=O)(=O)C)cccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-0.83,CNMKJYVZCCEGHW-UHFFFAOYSA-N,,,CHEMBL1917450,,339128.0
+[C][C@H1][Branch2][Ring1][#C][N][C][=C][C][=C][N][=C][N][Branch1][#C][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][Ring1][P][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ccc2ncn(c3cc([nH]n3)C4CC4)c2n1)c5ncc(F)cn5,2.74,YKPNHIXFGPKGEI-JTQLQIEISA-N,,,CHEMBL2151319,,362000.0
+[C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C,-0.59,ZDNBNAYDTFTYCS-UHFFFAOYSA-N,,,CHEMBL1778633,,
+[C][C][\C][=Branch2][Ring1][=N][=C][Branch1][=Branch2][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][\C][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][O][\C][=C][C][=C][C][=C][Ring1][=Branch1],CC\C(=C(/c1ccccc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3,3.89,HJQQVNIORAQATK-DDJBQNAASA-N,,,CHEMBL33899,,17571.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)C(F)(F)F)C1)C(C)(C)C,2.85,ALFIBOPSIAUNIQ-FFZOFVMBSA-N,,,CHEMBL1950860,,
+[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,0.45,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][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(Cl)c(c3)C(F)(F)F,2.79,OWBWYJOKGKPNOZ-UHFFFAOYSA-N,,,CHEMBL1312533,,
+[C][O][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][N][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],COc1c(Nc2ccc(nc2C)S(=O)(=O)C)ncnc1OC3CCN(CC3)C(=O)OC(C)C,2.4,WPDCHTSXOPUOII-UHFFFAOYSA-N,11691484.0,"This molecule has been used in trials studying the treatment of Diabetes Mellitus, Type 2.",CHEMBL1951032,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2,2.91,RMBHIVQOFNFWFU-UHFFFAOYSA-N,,,CHEMBL1077458,,216290.0
+[O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34,2.75,IQTBMDSOBZUIII-UHFFFAOYSA-N,,,CHEMBL2314198,,374808.0
+[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3,1.21,BHZNGMOMDQDTGT-HNNXBMFYSA-N,,,CHEMBL1689128,,
+[C][C][=N][C][=N][C][=Branch2][Ring1][Branch1][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],Cc1nc2nc(nn2c(O)c1Cc3ccccc3)c4cccnc4,1.52,OAHGUYPGVBVADC-UHFFFAOYSA-N,,,CHEMBL1720347,,
+[C][C@H1][Branch2][Ring1][P][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cc(n1)N3CCOCC3)c4ncc(F)cn4,1.91,VQLGDEFHXMDXJG-LBPRGKRZSA-N,,,CHEMBL1650732,,318601.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],COc1ccc(NC(=O)CSc2nnc(C)n2c3ccc(C)cc3)cc1,2.94,BLFIPZVBOASUFB-UHFFFAOYSA-N,,,CHEMBL213294,,
+[C][C][C][C][Branch1][Ring1][C][N][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch2],CC1CC(CN)CC(CO)C1,-1.4,OCRWQOBBCGSFAT-UHFFFAOYSA-N,6543480.0,"cid is 6543480,compound_name is [(1S,3R,5R)-3-(aminomethyl)-5-methylcyclohexyl]methanol,cid_paras is 6543480,Molecular_Weight is 157.25,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 157.146664230,Monoisotopic_Mass is 157.146664230,Topological_Polar_Surface_Area is 46.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 116,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",CHEMBL1715893,,322470.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][P][Ring1][=C],FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,2.06,JGDSCYIABDRGOA-UHFFFAOYSA-N,1484500.0,"CID is 1484500,compound_name is N-(3-pyridinylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine,cid_paras is 1484500,Molecular_Weight is 294.24,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 294.0840788,Monoisotopic_Mass is 294.0840788,Topological_Polar_Surface_Area is 68,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 352.0,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",CHEMBL1486187,,
+[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,2.36,KJJSJXRRMHWDBJ-UHFFFAOYSA-N,,,CHEMBL1683036,,320544.0
+[C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][Branch2][O][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N],CC(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(OC6CN(C6)C7CCS(=O)(=O)CC7)n(C)c5n3,2.9,XRLOEZGWBZHADC-UHFFFAOYSA-N,,,CHEMBL2216902,,370695.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2,2.3,OFAIGZWCDGNZGT-UHFFFAOYSA-N,6472.0,This molecule is a member of benzenes.,CHEMBL61946,,
+[O][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1(CNCCc2ccccc12)c3ccccc3,1.38,XIWKEQAHMUGEMX-UHFFFAOYSA-N,,,CHEMBL1907194,,
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2,0.67,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][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4ncc(F)cn4,3.4,AMHHRGZLTPMKNL-CQSZACIVSA-N,,,CHEMBL2086689,,
+[C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],Cc1cnc(NC(=O)Cc2ccccc2)s1,2.9,BZGKXQSOFFPEDI-UHFFFAOYSA-N,,,CHEMBL425300,,
+[C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ncncc2c1,1.0,JWVCLYRUEFBMGU-UHFFFAOYSA-N,9210.0,"This molecule is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.",CHEMBL301359,,27131.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2cccc3cc[nH]c23)N4CCOCC4,2.8,PIPOUPBWXJODLO-UHFFFAOYSA-N,,,CHEMBL2325701,,377861.0
+[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2],CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(N)nn3c2,1.41,YKJGGEMOMSRCDT-UHFFFAOYSA-N,,,CHEMBL2059909,,355920.0
+[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][S][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCSCCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,2.54,UOORDUXSYBHJCF-IBGZPJMESA-N,,,CHEMBL1807817,,331253.0
+[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][Ring2][Ring1][=Branch1][Ring1][P],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]12,3.7,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@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3Cl,1.1,KVMMUHZNDVGFAI-HNNXBMFYSA-N,11554216.0,"cid is 11554216,compound_name is (S)-2-(4-chloro-2-((4-(2-(2-chlorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11554216,Molecular_Weight is 451.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 450.1113126,Monoisotopic_Mass is 450.1113126,Topological_Polar_Surface_Area is 70.1,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 594,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",CHEMBL1689129,,
+[C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3,2.14,ILEJORXRDPNPIM-OAHLLOKOSA-N,,,CHEMBL254370,,159825.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccccc4CO,3.18,JLSGSESEQCTASV-UHFFFAOYSA-N,,,CHEMBL1223457,,228273.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C],Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,3.2,SVRHUWKSZKNYFQ-UHFFFAOYSA-N,,,CHEMBL184721,,110737.0
+[N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][N][Ring1][Branch2][C][O][C][=C][C][=Ring1][Branch1],NC1=NC(Nc2c(F)ccc(F)c12)c3occc3,1.2,CEFKRUHXJVFJLI-UHFFFAOYSA-N,,,CHEMBL354788,,101151.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],CC(C)NC(=O)c1cnc(N2CCC(CC2)N3C(=O)OCc4ccccc34)c(Cl)c1,3.57,OSYLNBLYJPTPGS-UHFFFAOYSA-N,,,CHEMBL561368,,
+[C][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,0.86,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][C][Branch1][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C(CCCN(C)CCc1ccccc1)(C#N)c2ccccc2,3.6,DWAWDSVKAUWFHC-UHFFFAOYSA-N,71225.0,This molecule is an organic amino compound and a member of benzenes.,CHEMBL173809,,
+[O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][#C][=Ring1][=Branch1],Oc1ccc(CCNCCS(=O)(=O)CCCOCCSc2ccccc2)c3sc(O)nc13,2.68,IUIKXJWXDRVIPG-UHFFFAOYSA-N,,,CHEMBL326642,,
+[C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,2.83,ODRDLOQNIXEHKT-GMSGAONNSA-N,,,CHEMBL389791,,146968.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2,2.9,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,,
+[O][C][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],OC1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3,2.48,FEOIBPWKGPFSTB-UHFFFAOYSA-N,,,CHEMBL1796296,,329340.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][C][N][Branch1][=N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CS(=O)(=O)c1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.5,YXSHPPFCJPOWHN-QZTJIDSGSA-N,,,CHEMBL2163349,,364108.0
+[C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][N][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(c(C)cc3n2)c4ccncc4)cc1,3.45,HHCGZHIZMMSLLF-MRXNPFEDSA-N,,,CHEMBL2335911,,380349.0
+[C][C][C@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.22,VDQATBOWGVKJCS-UGKGYDQZSA-N,,,CHEMBL2179272,,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2],O=C1Nc2ccccc2C=C1,1.32,LISFMEBWQUVKPJ-UHFFFAOYSA-N,6038.0,This molecule is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one.,CHEMBL186422,,
+[C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],CN(CCO)Cc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,0.97,ICZRNYYZRCEUCF-UHFFFAOYSA-N,,,CHEMBL452274,,168784.0
+[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][C],COc1ccc(C=C2SC(=O)NC2=O)cc1OC,1.17,ARJGUVIAPHIKLE-UHFFFAOYSA-N,,,CHEMBL1700458,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)COc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.0,MNSGCVNHLLGCDG-UHFFFAOYSA-N,,,CHEMBL2158828,,363416.0
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=C][Ring2][Ring1][=Branch1],COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,3.85,MDNWGCQSCGNTKH-UHFFFAOYSA-N,864492.0,"CID is 864492,compound_name is 3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide,cid_paras is 864492,Molecular_Weight is 341.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 341.11979803,Monoisotopic_Mass is 341.11979803,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 442.0,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",CHEMBL1978713,,346757.0
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)C(=O)C,1.9,LVEFGWOODGSMBV-UHFFFAOYSA-N,,,CHEMBL424378,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Branch1][Ring2][O][C][C][C][N][Branch2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][N][=C][Ring2][Ring2][Ring2][Cl],Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2)c1Cl,2.83,LQCZDIMQFUOGJG-MRXNPFEDSA-N,,,CHEMBL2207672,,370406.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,2.92,BTMQRLRMKQWTCL-UHFFFAOYSA-N,24746982.0,"cid is 24746982,compound_name is (4-Fluoro-phenyl)-[4-(4-methoxy-benzoyl)-piperidin-1-yl]-methanone,cid_paras is 24746982,Molecular_Weight is 341.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 341.14272166,Monoisotopic_Mass is 341.14272166,Topological_Polar_Surface_Area is 46.6,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 460.0,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 50.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1576727,,
+[C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4,1.3,GRZXWCHAXNAUHY-NSISKUIASA-N,24788740.0,This molecule is a N-arylpiperazine.,CHEMBL2177390,,
+[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)C(=O)NC1=O,-0.51,SBYPHCXTWMCGOV-SFHVURJKSA-N,,,CHEMBL2179666,,
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][N][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(ccc1Cn2ncc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,1.8,YRCPIXCRSAKRGM-UHFFFAOYSA-N,,,CHEMBL22033,,8704.0
+[O][C@H1][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,3.67,DTYDZUZTWZDAGL-QGZVFWFLSA-N,,,CHEMBL2207285,,370201.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][P][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccc(cc5)C#N)ccc4C,2.73,SIIRMPMJLBEIDY-UHFFFAOYSA-N,,,CHEMBL2031227,,352010.0
+[F][C][=C][C][=C][C][NH1][C][C][C][N][Branch1][#Branch2][C][C][=Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Fc1cccc2[nH]c3CCN(Cc3c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.2,XHSHPTAZQWFHLY-HUUCEWRRSA-N,,,CHEMBL2164685,,364643.0
+[N][C][C][C][N][Branch1][#Branch1][C][C][Ring1][=Branch1][Ring1][Branch1][C][=N][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring1][=C][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],NC1C2CN(CC12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F,0.3,WVPSKSLAZQPAKQ-UHFFFAOYSA-N,,,CHEMBL1624529,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][C][C][C][C][C][N][Ring1][O][Ring1][#Branch1],[O-][N+](=O)c1ccc2c(c1)nc3CCCCCn23,2.58,QNZVMYVXYISBET-UHFFFAOYSA-N,3567443.0,"cid is 3567443,compound_name is 3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole,cid_paras is 3567443,Molecular_Weight is 231.25,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 231.100776666,Monoisotopic_Mass is 231.100776666,Topological_Polar_Surface_Area is 63.6,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 305,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",CHEMBL1399152,,
+[O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.52,LUGYILCUTNOWCZ-UHFFFAOYSA-N,15983810.0,"cid is 15983810,compound_name is 6-[({1-[2-(6-Hydroxy-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl)amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15983810,Molecular_Weight is 453.5,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 453.20121898,Monoisotopic_Mass is 453.20121898,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 703,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",CHEMBL1824030,,
+[C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2],CC1(CC1)c2c(cnn2c3ccc(cc3)C(=O)O)C(=O)NC4C5CC6CC(CC4C6)C5,1.11,VDIFOBFULIDFKJ-UHFFFAOYSA-N,,,CHEMBL2177608,,366509.0
+[C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][C][C][=C][S][C][=Ring1][Branch1][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)nc2c1,2.46,QUSHDRQZFJGEQA-ROUUACIJSA-N,,,CHEMBL250516,,155055.0
+[O][C][C][C@@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],OCC[C@@]1(CCCNC1)c2oc3ccccc3c2,0.12,QLSUBNPMUSWHLS-OAHLLOKOSA-N,,,CHEMBL2321993,,375966.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],Oc1ccc(cc1)c2nc3ccc(O)cc3s2,3.65,UNCMKVXDLXKQDH-UHFFFAOYSA-N,,,CHEMBL44227,,
+[C][C][C@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch2][Ring1][Ring2][=N][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(CN(C)C)ccc12)c3ccccc3)c4ccccc4,2.75,LOKNKYMQCNMPOQ-FRIBFZOTSA-N,,,CHEMBL1682967,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][N][C][=Branch1][N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(=O)c1ccc2NC(=CC(=O)c2c1)c3cccnc3,1.41,PPHGEAMSSVITHL-UHFFFAOYSA-N,,,CHEMBL1645501,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OC(=O)c1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.23,CSSKAGWIWQOQME-UHFFFAOYSA-N,,,CHEMBL2171024,,365593.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O,1.84,URTJMIVKGVYGCU-UHFFFAOYSA-N,,,CHEMBL1917426,,339116.0
+[C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1,3.61,RIMABVFMBXYCGG-OALUTQOASA-N,,,CHEMBL250124,,155075.0
+[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1,3.9,FBWZAFQEOKNGQL-UHFFFAOYSA-N,,,CHEMBL1198335,,225050.0
+[C][C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CCOc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4,1.99,RFGZHWGKKIBYCG-UHFFFAOYSA-N,,,CHEMBL1683033,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],COc1ccc(cc1OC)C(C)NC(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34,1.8,IYQIOQXDNPZMSK-UHFFFAOYSA-N,,,CHEMBL2325991,,378077.0
+[C][N][Branch2][Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc4ncccc4c3)c2)S(=O)(=O)C,2.8,DQFMRMLWLAESEZ-UHFFFAOYSA-N,,,CHEMBL454616,,169611.0
+[C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)[C@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4,2.88,QJZRFPJCWMNVAV-MHZLTWQESA-N,6450817.0,This molecule is a member of benzamides.,CHEMBL2326523,,
+[C][C][C][=C][S][C][=Ring1][Branch1][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C],Cc1ccsc1CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,1.15,LLDSQULRNCBYBR-UHFFFAOYSA-N,,,CHEMBL226906,,142075.0
+[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=N][N][=C][Branch1][#Branch1][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring2][C],CC(=O)N1CCN(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F)CC1,3.2,QSZCQZXVVCYKLQ-UHFFFAOYSA-N,,,CHEMBL2346974,,381548.0
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][Branch2][S][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],Cc1cc(C)c2c(N)c(sc2n1)C(=O)NC3CC3,2.53,UUPIXVFXQKCVSJ-UHFFFAOYSA-N,,,CHEMBL1212988,,226740.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],CN1C(=O)c2c(onc2c3ccccc3)C=C1c4ccncc4,2.61,LJFFXXBCMTXSHN-UHFFFAOYSA-N,,,CHEMBL393714,,152016.0
+[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)c1,1.02,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][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],COC(=O)CCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,2.72,NKSFSHDRSDYECZ-UHFFFAOYSA-N,,,CHEMBL51781,,25576.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccncc4,0.77,BFNCPOVPMNPESI-LBPRGKRZSA-N,,,CHEMBL1287891,,234091.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],Cc1cccc(c1)N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]3CN4CCC3CC4,2.24,WRQCVLFZYUVEBT-NRFANRHFSA-N,,,CHEMBL1779045,,326798.0
+[C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CCCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4ccccc24,3.2,ZMNRORDFSGFGRV-UHFFFAOYSA-N,,,CHEMBL1887445,,
+[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][=C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C],C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c3cc4c(cn(C)c4cc3Cl)C(=O)C(=O)N(C)C,3.6,ZMELOYOKMZBMRB-DLBZAZTESA-N,9871074.0,"This molecule is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, an aromatic amide, a member of monofluorobenzenes, a chloroindole, an indolecarboxamide, a dicarboxylic acid diamide and an aromatic ketone.",CHEMBL514201,,
+[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][=N][N][Ring2][Ring1][P],O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)C#N)CC3)nc2N1,0.23,ILRMRAZASPTXGW-UHFFFAOYSA-N,15983679.0,"cid is 15983679,compound_name is 3-Oxo-4-[2-(4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile,cid_paras is 15983679,Molecular_Weight is 462.5,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 462.20155333,Monoisotopic_Mass is 462.20155333,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 794,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",CHEMBL1824041,,333946.0
+[C][N][S][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1SC(=NC1=O)NC(=O)c2ccccc2,1.13,SSBKUYCZYQBQFN-UHFFFAOYSA-N,,,CHEMBL259515,,
+[C][C@H1][C@@H1][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C@H1][Ring1][=C][C][C][NH1][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],C[C@H]1[C@@H]2CN(CCN3CCOCC3)CC[C@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,2.87,OQOGMEFNRHFVDB-BXWFABGCSA-N,23532181.0,"cid is 23532181,compound_name is CID 23532181,cid_paras is 23532181,Molecular_Weight is 421.5,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 421.23409708,Monoisotopic_Mass is 421.23409708,Topological_Polar_Surface_Area is 31.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 597.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1922267,,339534.0
+[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,-0.12,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,,
+[C][C@H1][Branch2][Ring1][#Branch2][N][C][=N][C][=C][Branch1][C][C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(C)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,1.75,QNBLPUFFJOANGD-JTQLQIEISA-N,,,CHEMBL1650725,,318594.0
+[C][N][Branch1][C][C][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CN(C)CCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,1.4,IHNDVQAJDJUVJJ-UHFFFAOYSA-N,,,CHEMBL2335883,,380321.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1ccccc1Nc2ncnc3ccccc23,2.85,VWWYLLUFLOPSFF-UHFFFAOYSA-N,,,CHEMBL91863,,
+[C][N][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],Cn1c(CN2CCN(CC2)c3ccccc3)nc4ccccc14,3.11,SPANKRVWSHQPRS-UHFFFAOYSA-N,851990.0,"CID is 851990,compound_name is 1-methyl-2-[(4-phenylpiperazin-1-yl)methyl]-1H-1,3-benzodiazole,cid_paras is 851990,Molecular_Weight is 306.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 306.18444672,Monoisotopic_Mass is 306.18444672,Topological_Polar_Surface_Area is 24.3,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 374.0,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",CHEMBL593300,,207036.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCCC4,4.07,DPXDDCHGEHPRRW-UHFFFAOYSA-N,24825264.0,"cid is 24825264,compound_name is 3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825264,Molecular_Weight is 507.6,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 507.18034742,Monoisotopic_Mass is 507.18034742,Topological_Polar_Surface_Area is 89.2,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 818.0,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",CHEMBL205465,,126985.0
+[N][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][=C][Branch1][=N][N][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][#N],Nc1c(NC2CCCC2)nc(nc1N3CCOCC3)C#N,2.59,WFZYTAPCBPHQFC-UHFFFAOYSA-N,,,CHEMBL472618,,173425.0
+[C][C][N][C][C@@H1][Branch1][Branch2][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],C1CN2C[C@@H](N=C2S1)c3ccccc3,0.81,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][O][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],CCCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1,3.76,MXILFZWMVNDOIZ-UHFFFAOYSA-N,,,CHEMBL1089224,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cc2,3.9,XEVQTJQCJMBCQP-UHFFFAOYSA-N,,,CHEMBL2086656,,
+[C][O][C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=Branch1][#Branch1][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccc(cn34)N(C)C)N5CCN(CC5)C(=O)C,4.1,FQVBSUZPKJKZTD-UHFFFAOYSA-N,,,CHEMBL1809228,,331793.0
+[F][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.0,HGJTURTZFKNELD-HZPDHXFCSA-N,,,CHEMBL2164678,,364637.0
+[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][S],COc1ccc(NC(=O)c2ccnc(N)n2)cc1,1.72,ZLVHGTLQVQBWAG-UHFFFAOYSA-N,24749711.0,"cid is 24749711,compound_name is 2-amino-N-(4-methoxyphenyl)pyrimidine-4-carboxamide,cid_paras is 24749711,Molecular_Weight is 244.25,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 244.09602564,Monoisotopic_Mass is 244.09602564,Topological_Polar_Surface_Area is 90.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 279.0,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",CHEMBL391565,,
+[O][C@H1][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)N3CCC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,3.02,NZFSPDVTABQASR-QGZVFWFLSA-N,,,CHEMBL2207654,,370388.0
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][=C][O],CC(C)c1ccccc1Cc2cc(C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C)c(O)c(O)c2O,3.44,PQAPVTKIEGUPRN-UHFFFAOYSA-N,11455910.0,This molecule is a member of benzamides.,CHEMBL217354,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Ring1][#Branch2][=N][Ring1][#C],COc1cccc(c1)c2cc(O)c3cc(NC(=O)C)ccc3n2,2.41,XMMCHNWXMDDRGJ-UHFFFAOYSA-N,,,CHEMBL325681,,67845.0
+[C][C][C][Branch1][Ring1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CCC(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,1.68,UYBHFPHFNCWVMH-JYFHCDHNSA-N,,,CHEMBL2179280,,
+[C][N][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][Ring1][P][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],CN(c1ccnc(Nc2cccc(c2)S(=O)(=O)C)n1)c3cccc4[nH]ncc34,3.21,JOABAWGYHATDTA-UHFFFAOYSA-N,,,CHEMBL1271394,,232957.0
+[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccn4,0.7,UUSSDOJBSVGPEU-AWEZNQCLSA-N,11983345.0,"cid is 11983345,compound_name is N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-(pyridin-2-yl)thiophene-2-carboxamide,cid_paras is 11983345,Molecular_Weight is 313.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 313.12488341,Monoisotopic_Mass is 313.12488341,Topological_Polar_Surface_Area is 73.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 411,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",CHEMBL364069,,117989.0
+[C][C@H1][Branch2][Ring1][N][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring1][=C][C][#N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ncc(F)cn3,1.92,DCQUEYKYABNNDA-VIFPVBQESA-N,,,CHEMBL569720,,204169.0
+[O][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],OCCc1cccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1,3.83,VRXWVOGQHOAHKW-UHFFFAOYSA-N,,,CHEMBL495383,,180370.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccc3)c2,3.76,RAXPLTCGWAHZCE-UHFFFAOYSA-N,,,CHEMBL1779014,,326776.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CSc2ccncc2)S(=O)(=O)N3C(C)CCc4ccccc34,2.82,IDDCPHFFEUOPTQ-UHFFFAOYSA-N,,,CHEMBL1951081,,
+[C][C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][#N][N][=Ring1][S],Cc1cc(Nc2ccccc2)n(CCC#N)n1,2.3,MHJFZJJXUXOKHM-UHFFFAOYSA-N,,,CHEMBL1538857,,
+[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)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2,3.8,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][O][C][=C][C][Branch1][Ring1][O][C][=N][C][=Branch1][Ring2][=N][Ring1][Branch2][N][N][=C][C][=Branch1][=Branch2][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O][Cl],COc1cc(OC)nc(n1)N2N=CC(=C(Cl)C2=O)Cl,1.4,LJECWHXUEMRNDY-UHFFFAOYSA-N,,,CHEMBL2094541,,
+[O][C][=C][C][=C][Branch2][Ring1][S][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][P][=Ring1][=Branch1],Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2oc3ccccc3c2)c4sc(O)nc14,2.86,ZZPIHHKVQNVOOR-UHFFFAOYSA-N,,,CHEMBL420857,,
+[C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCN(C)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,0.8,GXDQNCBLCCWUMQ-SFHVURJKSA-N,,,CHEMBL1934420,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][N][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3c(ccn4ncnc34)c5ccccc5,1.7,SVMKTIMVFDYDLB-UHFFFAOYSA-N,,,CHEMBL2035035,,352573.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],CN1CCN(CC1)C(=O)c2cc3ccccc3n2C,1.71,WORMLKIVBHMAJN-UHFFFAOYSA-N,,,CHEMBL128506,,
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1,2.6,NSBUFSWCDJEGDQ-UHFFFAOYSA-N,6538992.0,"cid is 6538992,compound_name is 2,4-Bis anilino pyrimidine deriv. 8,cid_paras is 6538992,Molecular_Weight is 413.9,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 413.1618527,Monoisotopic_Mass is 413.1618527,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 456,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",CHEMBL430854,,58551.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@H](O)CO5,2.14,FOUGTHXAKKBTGL-INIZCTEOSA-N,,,CHEMBL219861,,136176.0
+[C][O][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][C][=C][N][Ring1][O][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(OC)cccn34)N5CCN(CC5)C(=O)C,3.5,MAMCKHRKAMEQIM-UHFFFAOYSA-N,,,CHEMBL1809200,,331768.0
+[C][C][C][S][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)N(C)C3CCCCC3,0.59,BICVKEYNPZYVKI-UHFFFAOYSA-N,,,CHEMBL2177614,,366516.0
+[O][=S][=Branch1][C][=O][Branch2][Ring1][=C][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Cc1cc(nc(n1)c2ccccn2)N3CCOCC3)c4ccccc4,1.34,YHWWKRCQPVDEBT-UHFFFAOYSA-N,,,CHEMBL1312643,,238454.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C@@H1][Branch1][P][C][C][=C][NH1][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][P],CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1,2.73,JOAHPSVPXZTVEP-YXJHDRRASA-N,443951.0,This molecule is an organic molecular entity.,CHEMBL73151,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)C1(CCN(C)CC1)c2ccccc2,1.4,XADCESSVHJOZHK-UHFFFAOYSA-N,4058.0,This molecule is a synthetic opioid which has been used widely for therapy of moderate-to-severe pain. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury.,CHEMBL607,,
+[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=Branch1][#Branch1][=C][N][C][Ring1][=Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=C][C][=N][Ring1][=Branch1],O=C(NC1=CC(=CNC1=O)c2ccncc2)[C@H](Cc3ccccc3)NC4(CC4)c5ccccn5,3.44,QQQMLGGCBKAPKW-QHCPKHFHSA-N,,,CHEMBL2164850,,
+[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,2.23,SDYJEUJNTJEGGY-HNNXBMFYSA-N,,,CHEMBL456985,,187154.0
+[C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N],Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N,2.08,LJTNAYABPZKATH-KXTWHKPSSA-N,,,CHEMBL1224140,,228522.0
+[O][C][=C][C][Branch1][C][O][=C][C][Branch1][P][\C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P],Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1,2.11,CDRPUGZCRXZLFL-OWOJBTEDSA-N,667639.0,"This molecule is a stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has a role as a protein kinase inhibitor, a tyrosine kinase inhibitor, an antineoplastic agent, a plant metabolite, a hypoglycemic agent, an apoptosis inducer and a geroprotector. It is a stilbenol, a member of resorcinols, a member of catechols and a polyphenol. It derives from a hydride of a trans-stilbene.",CHEMBL69863,,
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],CCCSc1ncccc1C(=O)N(C)[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,2.49,MYUWJGFKFGXFOP-ACCPSQPCSA-N,,,CHEMBL2153179,,362827.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl,0.44,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][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C],COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1C,2.78,XFIMTFTVMLQKMX-UHFFFAOYSA-N,,,CHEMBL2335876,,380314.0
+[C][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,2.99,DKGVOSFCHAMVHO-QZTJIDSGSA-N,,,CHEMBL2163583,,364110.0
+[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][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][#Branch2][=N][Ring2][Ring1][#C],Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,1.39,RMBQEANXKMPNGQ-UHFFFAOYSA-N,,,CHEMBL533154,,
+[C][O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1],COc1cccc2c(ccnc12)c3c(C)n(CC(=O)O)c4ccc(C)cc34,0.49,CUMXSLBXLLYSHN-UHFFFAOYSA-N,,,CHEMBL211631,,
+[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)ccc12,0.77,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][Ring1][Ring1][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C],C1CC1Nc2ccc3nnc(c4ccccc4)n3n2,3.15,RCJWOHKIDMXOTM-UHFFFAOYSA-N,,,CHEMBL468297,,179645.0
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.4,TWNSSIKWSGKQOP-UHFFFAOYSA-N,,,CHEMBL2325732,,377892.0
+[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CC(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc5ccccn45)cc2,2.82,CCEAKNFETFDIHE-UHFFFAOYSA-N,,,CHEMBL1809191,,331758.0
+[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][Branch2][O][C][C][C][N][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C][Cl],Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl,3.66,IBTMKWBYOYIWBF-GFCCVEGCSA-N,,,CHEMBL2207660,,370394.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][N][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3c(ncc4nccn34)c5ccccc5,1.7,CPPCFBQZCSSDSL-UHFFFAOYSA-N,,,CHEMBL2035034,,352572.0
+[C][C][C][=C][Branch1][C][C][NH1][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=C],CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,1.54,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,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4cccnc4c3c5ccccc5,1.7,JJYHGGFMSOGVHA-UHFFFAOYSA-N,,,CHEMBL2035031,,352569.0
+[O][N][=C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][N+1][=Branch1][C][=O][O-1],ON=Cc1oc(cc1)[N+](=O)[O-],1.31,PTBKFATYSVLSSD-UHFFFAOYSA-N,22601.0,"This molecule is a C-nitro compound, a member of furans and an aldoxime.",CHEMBL2362258,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][S][C][=Branch2][Ring1][#Branch2][=C][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C][Ring2][Ring1][N][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N],CC(C)OC(=O)C1=CN(Cc2c(F)cccc2F)c3sc(c(CN(C)Cc4ccccc4)c3C1=O)c5ccc(NC(=O)C(C)C)cc5,3.5,RANJJVIMTOIWIN-UHFFFAOYSA-N,9874838.0,This molecule is a thienopyridine and an isopropyl ester.,CHEMBL71917,,37778.0
+[Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Cl],Clc1cccc(C(=O)N2CCN(CC2)c3ccccn3)c1Cl,2.98,LWJCPHYISVLVAT-UHFFFAOYSA-N,,,CHEMBL1458496,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(=O)Nc1ccc2[nH]cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,2.65,UZZGMJZTCZOSGC-UHFFFAOYSA-N,,,CHEMBL2062581,,355971.0
+[C][C][C][=N][C][=C][Branch1][#C][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][#C][C][Ring2][Ring1][C],C1Cc2ncc(c3ccc4OCCOc4c3)n2C1,2.33,KTMZVNFEULYZQH-UHFFFAOYSA-N,,,CHEMBL1541257,,
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][O][C][=C][C][=Ring1][Branch1],CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occc4,1.85,DPMRHTYMAOIWBU-UHFFFAOYSA-N,,,CHEMBL505521,,178247.0
+[O][C][=C][Branch1][Ring1][C][#N][C][=Branch1][N][=N][C][=C][C][=N][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4C(F)(F)F,3.3,BXLPQFBBUFOISP-UHFFFAOYSA-N,,,CHEMBL1955881,,345590.0
+[C][Si][Branch1][C][C][Branch1][C][C][C][#C][C][=C][N][Branch2][Ring2][=Branch2][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][N][=N][Ring2][Ring1][O],C[Si](C)(C)C#Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1,1.26,HNNPINAAJQXWMJ-IBGZPJMESA-N,18447023.0,"cid is 18447023,compound_name is 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(2-trimethylsilylethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one,cid_paras is 18447023,Molecular_Weight is 488.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 488.13498116,Monoisotopic_Mass is 488.13498116,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0.0,Complexity is 964.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 1.0,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",CHEMBL369684,,
+[C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][N][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(cc(C)c3n2)c4ccncc4)cc1,3.46,XQQGBYZGHLCQFB-MRXNPFEDSA-N,,,CHEMBL2335912,,380350.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CN1CCN(CC1)S(=O)(=O)c2ccc(c3cnc(N)c(n3)C(=O)Nc4cccnc4)c(c2)C(F)(F)F,3.25,OBMADRXYXXTZEF-UHFFFAOYSA-N,,,CHEMBL2177155,,366231.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.79,URRMAIUCAFIYAR-UHFFFAOYSA-N,,,CHEMBL1916082,,
+[C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],CC(=O)C1=CN(Cc2ccccc2)C(=O)N(Cc3ccc(F)cc3)C1=O,3.2,ZEZQMOYXCIVDNR-UHFFFAOYSA-N,,,CHEMBL1605684,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][Branch2][C][=Branch1][C][=O][O],Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC3)(CC4)C(=O)O,1.3,NEDBHMQQFZHPAR-UHFFFAOYSA-N,,,CHEMBL2178371,,366878.0
+[C][C][S][C][=N][C][=N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][=C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C],Cc1sc2ncnc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)c2c1C,2.7,GBNBUVHNJXEXDE-UHFFFAOYSA-N,,,CHEMBL1458025,,275949.0
+[O][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OC(=O)CCCS(=O)(=O)c1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.66,PDJBLXDNFLXACI-UHFFFAOYSA-N,,,CHEMBL2171027,,365596.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1,2.25,WVTQEDQHWYJROA-UHFFFAOYSA-N,6539005.0,"cid is 6539005,compound_name is 2,4-Bis anilino pyrimidine deriv. 22,cid_paras is 6539005,Molecular_Weight is 413.9,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 413.1618527,Monoisotopic_Mass is 413.1618527,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 458,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",CHEMBL100391,,58679.0
+[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2,2.79,BEZXGSZPWXRHIN-INIZCTEOSA-N,,,CHEMBL284954,,15798.0
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23,1.57,BFNCJMURTMZBTE-UHFFFAOYSA-N,60840.0,This molecule is a member of naphthalenes.,CHEMBL92484,,50959.0
+[C][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch2][Ring1][O][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],CC[S+]([O-])c1ncccc1C2(O)CCN(CC34CC(c5ccccc35)c6ccccc46)CC2,2.0,LVMVFEHQMHETDS-UHFFFAOYSA-N,,,CHEMBL264026,,
+[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][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][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch2][Ring1][S],C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23,1.4,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][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][N],CN1C(=O)C=C(CCc2cccc(c2)c3ccccc3)N=C1N,3.8,OJPMWSXHQIEAMR-UHFFFAOYSA-N,11623676.0,"cid is 11623676,compound_name is 2-amino-6-(2-(biphenyl-3-yl)ethyl)-3-methylpyrimidin-4(3H)-one,cid_paras is 11623676,Molecular_Weight is 305.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 305.152812238,Monoisotopic_Mass is 305.152812238,Topological_Polar_Surface_Area is 58.7,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 491,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",CHEMBL393501,,150055.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4occc4,2.07,PZXXJIFQPOXWJV-UHFFFAOYSA-N,,,CHEMBL1222443,,227884.0
+[C][C@@H1][Branch1][N][N][C][=C][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC1=CC(=O)CC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,3.2,SLXBPJKJXMRHKG-QGZVFWFLSA-N,,,CHEMBL2335904,,380342.0
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1ncccc1C(=O)NC2CCCCC2,3.24,DGJDGJQCZWAUMC-UHFFFAOYSA-N,15016062.0,"cid is 15016062,compound_name is N-cyclohexyl-2-propylsulfanylpyridine-3-carboxamide,cid_paras is 15016062,Molecular_Weight is 278.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 278.14528450,Monoisotopic_Mass is 278.14528450,Topological_Polar_Surface_Area is 67.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,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",CHEMBL2153173,,362821.0
+[C][C@@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,1.2,MYHHDENZOVCZAX-GOSISDBHSA-N,,,CHEMBL1916283,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCOCC6,3.19,PCKQYQGEALHHPW-UHFFFAOYSA-N,,,CHEMBL184271,,110741.0
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][N][C][C][C@H1][Branch1][P][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1,0.77,CWTNGAPXMSGUOV-PZJWPPBQSA-N,,,CHEMBL2164744,,
+[O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][O],O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccnc6ccccc56)cc3,3.88,BLVTYAOGMSRRPZ-YTTGMZPUSA-N,,,CHEMBL1940279,,342746.0
+[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)CCc2ccccc2,1.72,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][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C],CCN(CC)c1ccc2C=C(C(=O)O)C(=O)Oc2c1,-0.2,WHCPTFFIERCDSB-UHFFFAOYSA-N,,,CHEMBL1303766,,236332.0
+[C][C][Branch1][C][C][N][C][C][N][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,2.21,OOGWCCRYNCAIBK-QGZVFWFLSA-N,,,CHEMBL2036782,,353123.0
+[C][C][O][C][=Branch1][C][=O][\C][=C][\C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3,2.8,CAYJBRBGZBCZKO-BHGBQCOSSA-N,6440352.0,This molecule is a rhinovirus 3C protease inhibitor in development for use against human rhinoviral (HRV) infections. This molecule was active against all 48 HRV serotypes tested in a cell protection assay in H1-HeLa cells. It is designed to combat colds caused by rhinovirus.,CHEMBL20210,,
+[C][C@@H1][C][N][Branch1][=Branch2][C][C@H1][Branch1][C][C][O][Ring1][#Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5ccccc5,3.75,DHNYYLLBXSIDFH-OKZBNKHCSA-N,,,CHEMBL2336331,,380462.0
+[C][N][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1N(C(=O)C=C1C)c2ccccc2,0.11,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][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)C(=O)NC1=O,-1.03,VKKBIMQBPPRDGK-SFHVURJKSA-N,,,CHEMBL2179668,,
+[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][N][=C][Branch1][C][N][N][C][Ring1][O][=Ring1][Branch2],CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12,-1.3,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@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3)C2,1.65,BLJRIUMEKILZNZ-VJBMBRPKSA-N,,,CHEMBL1949685,,
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CNc1c(Br)cnc2[nH]c(nc12)c3ccc(cc3)S(=O)(=O)C,2.88,JWPPHAQXCHYGAE-UHFFFAOYSA-N,,,CHEMBL2011908,,348471.0
+[Cl][C][=C][C][=C][Branch1][=N][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,1.45,FKPPLJXVWARJKB-XQIWWWIASA-N,,,CHEMBL392559,,
+[Cl][C][=C][C][=C][N][=C][N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][C][Ring1][#Branch2][=C][Ring1][=C][Cl],Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl,1.86,OTBXOEAOVRKTNQ-UHFFFAOYSA-N,135409400.0,"This molecule is an antithrombotic and platelet reducing agent that is used to treat the thrombocythemia associated with myeloproliferative diseases. This molecule has had limited clinical use, but has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury., This molecule is a platelet-reducing agent used to lower dangerously elevated platelet levels (i.e. to treat thrombocythemia) in patients with myeloproliferative neoplasms. It is an oral imidazoquinazoline that was first approved for use in the US in 1997. It appears to carry a better response rate than other thrombocythemia treatments (e.g. [busulfan], [hydroxyurea]) and may be better tolerated., This molecule is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug., This molecule is a Platelet-reducing Agent. The mechanism of action of anagrelide is as a Phosphodiesterase 3 Inhibitor. The physiologic effect of anagrelide is by means of Decreased Platelet Production., This molecule is a synthetic quinazoline derivative, This molecule reduces platelet production through a decrease in megakaryocyte maturation. This molecule inhibits cyclic AMP phosphodiesterase, as well as ADP- and collagen-induced platelet aggregation. At therapeutic doses, it does not influence white cell counts or coagulation parameters. This molecule is used for treatment of essential thrombocythemia to reduce elevated platelet counts and the risk of thrombosis. (NCI04)",CHEMBL760,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)c1cccnc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,1.71,ROQGCKBWSKAVEH-UHFFFAOYSA-N,,,CHEMBL2158834,,363422.0
+[C][C][=Branch1][C][=O][N][C][N][=C][Branch1][C][N][N][Branch1][Ring2][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)Nc1nc(N)n(n1)c2ccccc2,-0.2,LHPUTVJZYYLZDW-UHFFFAOYSA-N,,,CHEMBL1385161,,
+[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)COc1cccc2ccccc12,0.99,AQHHHDLHHXJYJD-AWEZNQCLSA-N,,,CHEMBL452861,,171167.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccccc3C(=O)O)C(=O)C(F)(F)F,1.14,ADVHGQZABZVPCA-UHFFFAOYSA-N,10437728.0,"cid is 10437728,compound_name is 2-({2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyl}-methyl)-benzoic acid,cid_paras is 10437728,Molecular_Weight is 557.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 557.17737004,Monoisotopic_Mass is 557.17737004,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 1060,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",CHEMBL324343,,66521.0
+[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C],CCN(CC)c1ccc2C=C(C(=O)C)C(=O)Oc2c1,2.0,JQYDECSZBZCKFQ-UHFFFAOYSA-N,688763.0,"CID is 688763,compound_name is 3-acetyl-7-(diethylamino)-2H-chromen-2-one,cid_paras is 688763,Molecular_Weight is 259.3,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 259.1208434,Monoisotopic_Mass is 259.1208434,Topological_Polar_Surface_Area is 46.6,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 398.0,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",CHEMBL379350,,133074.0
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1c(nc2cc(C)ccn12)c3ccccc3,3.8,ZFVHFQJRAAKKTD-UHFFFAOYSA-N,,,CHEMBL1468936,,
+[C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C,-0.81,DRFYLNDYPJDLJQ-UHFFFAOYSA-N,,,CHEMBL1778627,,
+[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],CN(c1ccccc1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,3.47,SPIWOLIEUWRHGI-UHFFFAOYSA-N,,,CHEMBL1762521,,324231.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O],Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O,0.9,LXPZLICTVQWCKP-WVSUBDOOSA-N,,,CHEMBL2170985,,365554.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,3.9,TWVXDJSEKDRXKV-UHFFFAOYSA-N,,,CHEMBL91428,,52412.0
+[O][C][=C][C][=C][C][C@H1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@@][C@@H1][Branch1][#Branch2][O][C][Ring1][P][=C][Ring1][#C][Ring1][Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring1][S][O],Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O,2.7,WIYUZYBFCWCCQJ-IFKAHUTRSA-N,5497186.0,This molecule is a member of isoquinolines.,CHEMBL567175,,201621.0
+[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-0.54,NVXNUPIATWBYSF-UHFFFAOYSA-N,,,CHEMBL1916083,,
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccnc(C)c4)cc1,3.56,KFLXEKIKIYSSNO-UHFFFAOYSA-N,,,CHEMBL2335865,,380303.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5C[C@H](O)CO5,2.04,HMICMRQBKBXVSC-AWEZNQCLSA-N,,,CHEMBL384536,,136184.0
+[O][=S][=Branch1][C][=O][Branch2][Ring1][N][N][C][=N][C][=Branch1][=C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Nc1nc(nn1Cc2ccccc2)c3ccccc3)c4ccccc4,1.25,KYRCFGCGHCJWNS-UHFFFAOYSA-N,,,CHEMBL313907,,
+[C][N][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][=Branch1][Branch2][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)Nc1nc2ccc(cn2n1)c3cncc(c3)S(=O)(=O)NC(C)(C)C,1.58,MMOOFFFQYJLTLQ-UHFFFAOYSA-N,,,CHEMBL2059910,,355921.0
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCO)CC5,3.2,JEFFNXSQZCCYRI-UHFFFAOYSA-N,,,CHEMBL1809062,,331684.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5,1.6,VBDPGNXPOVBUGQ-UHFFFAOYSA-N,,,CHEMBL2035039,,352577.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],CC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.37,HJOYSJFIOFFFHQ-UHFFFAOYSA-N,15981895.0,"cid is 15981895,compound_name is 6-[({1-[2-(6-Acetyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15981895,Molecular_Weight is 479.5,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 479.21686904,Monoisotopic_Mass is 479.21686904,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 788,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",CHEMBL1824040,,333945.0
+[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,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][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][=Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CC4CCCO4)n2,2.82,VELBXKDYGYBFSC-UHFFFAOYSA-N,,,CHEMBL515839,,188172.0
+[C][C][Branch1][C][O][C][N][Branch1][Ring2][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CC1(O)CN(C1)S(=O)(=O)c2ccc3C(=CNC(=O)c3c2)C(=O)NC[C@@H](O)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,2.54,QQODNMGQNZBOAF-QGZVFWFLSA-N,,,CHEMBL2207655,,370389.0
+[N][C][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],NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0.97,AUYYCJSJGJYCDS-UHFFFAOYSA-N,861.0,This molecule is a phenylalanine derivative.,CHEMBL789,,16327.0
+[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],O=C1C(=O)c2ccccc2c3ccccc13,2.6,YYVYAPXYZVYDHN-UHFFFAOYSA-N,6763.0,This molecule is a member of phenanthrenes.,CHEMBL51931,,25545.0
+[Cl][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,1.84,VGXCGVFXXLXIIY-UHFFFAOYSA-N,,,CHEMBL235789,,
+[C][C][Branch1][C][C][C][C][C][=Branch2][#Branch1][#C][=C][Branch2][#Branch1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Branch1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)S(=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7,0.64,JLYAXFNOILIKPP-KXQOOQHDSA-N,24978538.0,"This molecule is a N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}benzoic acid with the amino group of 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. Currently under clinical investigation as treatment for solid tumors and hematologic malignancies. It has a role as a B-cell lymphoma 2 inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of piperazines, a member of monochlorobenzenes, a member of morpholines, an aryl sulfide, a N-sulfonylcarboxamide, a sulfone, an organofluorine compound, a secondary amino compound and a tertiary amino compound.",CHEMBL443684,,
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][S][Ring1][#Branch1],Fc1ccc(cc1)n2cc(C3CCNCC3)c4cc(Cl)ccc24,2.4,YCXCLZSLZGBCTA-UHFFFAOYSA-N,,,CHEMBL273235,,4020.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1,3.52,URINSIYUETWWNG-UHFFFAOYSA-N,,,CHEMBL1270671,,232616.0
+[C][C][N][C][=C][Branch1][#Branch2][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O][C@@][Branch2][Ring1][Ring1][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][#C][C],CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cc(ccn5)C#CC,4.4,GTAHYWCJADHESY-PMERELPUSA-N,,,CHEMBL2152906,,362731.0
+[C][O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COC(=O)NC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,1.82,WRYIHTCWDNVQMS-UHFFFAOYSA-N,10457506.0,"cid is 10457506,compound_name is 2-(4-Fluorophenyl)-5-((methoxycarbonyl)amino)pyrimidin-4-one-3-ethanoylvaline-trifluoromethylketone,cid_paras is 10457506,Molecular_Weight is 472.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 472.13698240,Monoisotopic_Mass is 472.13698240,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 848,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",CHEMBL11336,,3242.0
+[C][C][C][C][N][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][N][=C][Ring1][N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1,1.9,SSZHESNDOMBSRV-UHFFFAOYSA-N,,,CHEMBL2315158,,375272.0
+[C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CC(N)C(=O)Nc1c(C)cccc1C,-0.15,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,,
+[N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],NC1CCN(CC1)c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl,1.19,DCWLWVQKMUBEHU-UHFFFAOYSA-N,,,CHEMBL550777,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3,2.92,CZAGTVFDMNEGGN-UHFFFAOYSA-N,,,CHEMBL1163879,,223126.0
+[C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,1.02,ARTYZBLKDXNPKZ-UHFFFAOYSA-N,24765417.0,"cid is 24765417,compound_name is p-Tolyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate,cid_paras is 24765417,Molecular_Weight is 260.33,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 260.152477885,Monoisotopic_Mass is 260.152477885,Topological_Polar_Surface_Area is 32.8,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 318.0,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",CHEMBL554169,,196427.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(=O)Nc1ccc2cnn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,3.44,FQGPBKNLANMDDC-UHFFFAOYSA-N,,,CHEMBL2062564,,355954.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1],CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(O)c1,0.77,ALGHKWSXJUQNJJ-UHFFFAOYSA-N,,,CHEMBL561339,,196533.0
+[C][N][C][C][O][C][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCOc2nc(ccc12)C#Cc3ccccc3,3.8,YAJOQWSFSHQIJQ-UHFFFAOYSA-N,,,CHEMBL1682810,,
+[C][C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2,4.03,HEDQLFZYHLYQGI-UHFFFAOYSA-N,,,CHEMBL1536083,,295821.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)Cc3ccccc3,1.32,LOYZMWUPYFKNEM-HARLFGEKSA-N,,,CHEMBL1950730,,
+[O-1][N+1][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],[O-][n+]1cc(ccc1Cl)C(=O)Nc2ccc(F)cc2,1.38,MEWOMDUCJFJDGL-UHFFFAOYSA-N,,,CHEMBL60066,,30700.0
+[N][#C][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][=C][Ring1][P],N#Cc1ccc(Nc2nccc(NC3CC3)n2)cc1,3.01,TWMRGRJGIHFSRC-UHFFFAOYSA-N,,,CHEMBL1927039,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][Ring1][O][C][#N],Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3C#N,1.22,MGOAWIRTPOOEAO-UHFFFAOYSA-N,11589054.0,"cid is 11589054,compound_name is N-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-cyanopyridin-2-yl]benzamide,cid_paras is 11589054,Molecular_Weight is 383.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 383.17461031,Monoisotopic_Mass is 383.17461031,Topological_Polar_Surface_Area is 95,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 604,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",CHEMBL403813,,160067.0
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=Branch1][C][=O][O][C][C][Branch1][C][F][F],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)F,2.3,REVHGAGSNKNWNB-CYBMUJFWSA-N,,,CHEMBL2086688,,
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Ring2][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch2],CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#N)c3cc(Cl)ccc3Cl)cc1,2.4,XOZQJBAUFVCEOP-UHFFFAOYSA-N,6538998.0,"cid is 6538998,compound_name is 2,4-Bis anilino pyrimidine deriv. 15,cid_paras is 6538998,Molecular_Weight is 487.4,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 486.1337794,Monoisotopic_Mass is 486.1337794,Topological_Polar_Surface_Area is 97.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 627,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",CHEMBL430507,,58604.0
+[C][N][Branch2][Ring2][=Branch2][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCC4)n1)c5cc(CO)ccc5C,3.8,AVAKJOKXFVECHP-UHFFFAOYSA-N,,,CHEMBL1762536,,324246.0
+[C][N][N][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C,3.97,FWIJKWMXNHRSRO-UHFFFAOYSA-N,446816.0,"This molecule is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.",CHEMBL87277,,
+[C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N],CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N,1.64,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][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][#C][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cn1cnc(c2ccccc2)c1C#Cc3ccnc(N)n3,2.94,AJIWUDBHBFFZCY-UHFFFAOYSA-N,,,CHEMBL499864,,186668.0
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][NH1][Ring1][#C],CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,3.1,YRNZURLLCOVYRH-UHFFFAOYSA-N,,,CHEMBL1610495,,
+[C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][S][Ring1][Branch1],CN1CC(C1)n2nccc2c3cc(Cl)ccc3Oc4cc(F)c(cc4F)S(=O)(=O)Nc5ncns5,1.0,QESPTBXFDDSHIF-UHFFFAOYSA-N,,,CHEMBL2325622,,377831.0
+[O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring2],Oc1ccc(Nc2nc(cs2)c3ccc(cc3)C#N)cc1,4.1,PFVFUDWXQNURLV-UHFFFAOYSA-N,,,CHEMBL1081627,,214813.0
+[C][C][N][Branch2][Ring2][#Branch2][C][C][C][N][Branch2][Ring1][=C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.09,VNXYBRUSQZZOGE-UHFFFAOYSA-N,,,CHEMBL198497,,120170.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)S(=O)(=O)c2ccccc2,2.74,YBRXHRWLEFCFEG-UHFFFAOYSA-N,,,CHEMBL453261,,
+[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(F)cc4,2.4,NYQLHIXUWWCSBD-UHFFFAOYSA-N,,,CHEMBL2325987,,378073.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCCCC4,2.52,IQRQPBXCRBANDP-UHFFFAOYSA-N,,,CHEMBL518760,,177620.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1,1.01,RDWNQKGVOHYXCK-UHFFFAOYSA-N,,,CHEMBL1917444,,339124.0
+[C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CC(NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,1.21,MYHHDENZOVCZAX-UHFFFAOYSA-N,,,CHEMBL1916281,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],Cc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,2.18,BVKCMKBKPMUHOY-UHFFFAOYSA-N,,,CHEMBL1917418,,
+[Cl][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C],Clc1cccc(NC(=O)c2ccccn2)c1,3.4,SUYUTNCKIOLMAJ-UHFFFAOYSA-N,,,CHEMBL556667,,199750.0
+[C][C][C][=C][Branch1][C][C][C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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][Ring2][Ring1][#C][=O],CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@@H]3CC[C@@H](C)CC3)C1=O,1.73,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,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],Clc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5,3.0,LIPNXDIBECKOMJ-UHFFFAOYSA-N,,,CHEMBL1938681,,342073.0
+[O][=C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][=Ring1][#Branch2],O=C1NC=Nc2scc(c3cccs3)c12,2.18,LFUBTAOTPHKKOS-UHFFFAOYSA-N,,,CHEMBL559696,,196014.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][S][=O],CC(C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,4.02,OPPFBQURLKSKMJ-UHFFFAOYSA-N,,,CHEMBL2087853,,358392.0
+[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][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,3.6,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,,
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ncccc5s4,1.4,AOXOTPFMIVMRQI-HZPDHXFCSA-N,,,CHEMBL2071095,,357607.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1],Nc1ccccc1NC(=O)c2ccc(cc2)c3nccs3,2.3,QMKZKPHUXAXYLU-UHFFFAOYSA-N,,,CHEMBL256711,,160918.0
+[C][C][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][=C],CCN1CCOc2cc(COc3ccccc3)cnc12,3.7,BNPYZSLINHTRBZ-UHFFFAOYSA-N,,,CHEMBL1682830,,
+[N][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1ncc([nH]1)c2ccc(F)cc2,1.39,ANHNVGOEKUWHGJ-UHFFFAOYSA-N,,,CHEMBL1649771,,
+[Cl][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=N][C][NH1][N][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][P][=Ring1][=N][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc5ccccn5,2.87,KOQXIMMOAUHZFN-UHFFFAOYSA-N,11561779.0,"cid is 11561779,compound_name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-pyrrolidin-1-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine,cid_paras is 11561779,Molecular_Weight is 465.9,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 465.1680007,Monoisotopic_Mass is 465.1680007,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 599,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",CHEMBL402553,,165420.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],COc1ccc(cn1)c2ccc3nc(N)sc3c2,3.2,CBBGVZCNBLEQID-UHFFFAOYSA-N,,,CHEMBL1645105,,317975.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],COc1ccc(cc1)c2ccnc(N)n2,2.08,GHSMJZASRNAUBJ-UHFFFAOYSA-N,,,CHEMBL2023704,,
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ccccc5c4C3,2.66,YOIFKTNHQMFUDH-IAGOWNOFSA-N,149395304.0,"cid is 149395304,compound_name is (1R)-N-(1-cyanocyclopropyl)-2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide,cid_paras is 149395304,Molecular_Weight is 390.5,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 390.20557608,Monoisotopic_Mass is 390.20557608,Topological_Polar_Surface_Area is 89,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 724.0,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",CHEMBL2164682,,364641.0
+[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=C][C][=C][C][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)NC(=O)C(Nc1ccc2CCCc2c1)c3ccccc3,3.3,YHAMWDFRLHXMHG-UHFFFAOYSA-N,,,CHEMBL1734492,,
+[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4,2.35,WQSAHRZHKPUJHY-UHFFFAOYSA-N,,,CHEMBL1683038,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2cccc(CO)c2)N3CCOCC3,1.0,SDAVLBYUVPQGLR-UHFFFAOYSA-N,,,CHEMBL2030443,,351717.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#N],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C#N,0.52,XUGPSRPVEIUUDA-UHFFFAOYSA-N,10428273.0,"cid is 10428273,compound_name is 2-(3-(8-cyanoquinolin-4-yl)-2,5-dimethyl-1H-indol-1-yl)acetic acid,cid_paras is 10428273,Molecular_Weight is 355.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 355.132076794,Monoisotopic_Mass is 355.132076794,Topological_Polar_Surface_Area is 78.9,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 614,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",CHEMBL213495,,
+[C][C][C][S][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][NH1][C][Ring1][#Branch2][=C][Ring1][=C],CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,3.24,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][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCOc1ccc2nc(N)sc2c1,2.4,KOYJWFGMEBETBU-UHFFFAOYSA-N,7192.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL565755,,
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],N(c1ccccc1)c2ccnc3ccccc23,2.78,NRTUTGBOQZQBMB-UHFFFAOYSA-N,,,CHEMBL1644358,,
+[C][C@][N][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],C[C@]12N[C@H](Cc3ccccc13)c4ccccc24,1.6,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][O][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(ccc1Cn2ccc3ccc(cc23)C(=O)NCC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5,1.93,QCTJTVNREKXYNV-UHFFFAOYSA-N,15013749.0,"cid is 15013749,compound_name is 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide,cid_paras is 15013749,Molecular_Weight is 545.7,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 545.19844227,Monoisotopic_Mass is 545.19844227,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 941,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",CHEMBL79537,,
+[N][C][=N][N][Branch1][Branch1][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],NC1=NN(CC1)c2cccc(c2)C(F)(F)F,2.55,CPXGGWXJNQSFEP-UHFFFAOYSA-N,,,CHEMBL274642,,1298.0
+[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][C][O][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCOCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-0.03,CQRZBEVGLZUXHH-IBGZPJMESA-N,,,CHEMBL1807872,,331282.0
+[C][C][Branch1][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)(C(=O)Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccc(Cl)cc4,2.96,PQAPOLUOGYUHFT-UHFFFAOYSA-N,15980798.0,"cid is 15980798,compound_name is 5-{[2-(4-Chlorophenyl)-2-methylpropanoyl]amino}-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 15980798,Molecular_Weight is 469.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 469.1516820,Monoisotopic_Mass is 469.1516820,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 674,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",CHEMBL2036737,,353079.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,3.79,KWBXMNSXNFYLAM-UHFFFAOYSA-N,,,CHEMBL1347379,,
+[C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],c1ccc(nc1)c2nc3ccccc3[nH]2,2.5,YNFBMDWHEHETJW-UHFFFAOYSA-N,,,CHEMBL72683,,40098.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccnc4,3.65,UJKDKDBDMKMBRK-UHFFFAOYSA-N,,,CHEMBL1946017,,343744.0
+[O][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)CO[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,1.38,WUYZDFKSZDFMGV-QLJPJBMISA-N,,,CHEMBL1083642,,222181.0
+[C][O][C][=C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1,3.5,OGJAKSRIKBDGTD-UHFFFAOYSA-N,,,CHEMBL2088259,,358587.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCNCC4,-0.04,UKYYFKDMDRZTMY-UHFFFAOYSA-N,11541153.0,"cid is 11541153,compound_name is 3-nitro-4-(2-phenylsulfanylethylamino)-N-(4-piperazin-1-ylbenzoyl)benzenesulfonamide,cid_paras is 11541153,Molecular_Weight is 541.6,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 541.14536133,Monoisotopic_Mass is 541.14536133,Topological_Polar_Surface_Area is 170,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 845,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",CHEMBL202314,,123791.0
+[N][C][=C][C][=Branch2][Ring2][P][=N][C][=C][C][=C][Branch2][Ring1][P][N][C][=C][C][=Branch1][=Branch2][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4ccc(cc4)C(F)(F)F)cc12)c5ccc(F)cc5,1.54,IJEFSMSYMCCEGW-UHFFFAOYSA-N,,,CHEMBL2152074,,
+[F][C][=C][N][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring2][Ring1][N],Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1,3.19,DBMFNEZMJWKKPU-QGZVFWFLSA-N,11743862.0,"cid is 11743862,compound_name is Psn-GK1,cid_paras is 11743862,Molecular_Weight is 438.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 438.10832773,Monoisotopic_Mass is 438.10832773,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 669,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",CHEMBL499520,,174299.0
+[N][C][=Branch1][C][=N][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],NC(=N)SCc1ccc(Cl)c(Cl)c1,1.28,LZTCFLDZLBOLDW-UHFFFAOYSA-N,,,CHEMBL1229059,,
+[N][#C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][C][=N][C][=N][Ring1][Branch1],N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3,1.7,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][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,3.6,IQBMPJYFQVSHLG-UHFFFAOYSA-N,,,CHEMBL218713,,136913.0
+[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][#C][O][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,1.5,OCBMECSFDVUYQN-ROUUACIJSA-N,102364811.0,"cid is 102364811,compound_name is 6-[[3-[(2R)-1-methoxypropan-2-yl]oxy-5-[(2R)-1-phenylpropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid,cid_paras is 102364811,Molecular_Weight is 464.5,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 11,Exact_Mass is 464.19473662,Monoisotopic_Mass is 464.19473662,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 641.0,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",CHEMBL205627,,127656.0
+[O][C][=N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][Ring1][#C],Oc1ncc(NCc2ccccc2)c(O)n1,0.82,PBRBBWKUUQNONR-UHFFFAOYSA-N,,,CHEMBL1871428,,
+[C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C],COc1cc(ccc1Nc2ccccc2C(=O)O)c3ccc(Nc4ccccc4C(=O)O)c(OC)c3,1.8,IQZIRNIZQHVBMB-UHFFFAOYSA-N,,,CHEMBL1340633,,245839.0
+[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N],COc1cc(cc(OC)c1OC)C(=O)c2cc(Cl)ccc2N,3.38,XNXGUYDYCYSOCU-UHFFFAOYSA-N,,,CHEMBL8953,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N],Nc1ccccc1NC(=O)c2ccc(cc2)c3ncccc3C#N,1.58,ZQPGFKNMOSRNOQ-UHFFFAOYSA-N,11544171.0,"cid is 11544171,compound_name is N-(2-aminophenyl)-4-(3-cyanopyridin-2-yl)benzamide,cid_paras is 11544171,Molecular_Weight is 314.3,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 314.11676108,Monoisotopic_Mass is 314.11676108,Topological_Polar_Surface_Area is 91.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,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 1,Compound_Is_Canonicalized is Yes",CHEMBL257176,,160093.0
+[C][N][Branch1][C][C][C][C][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][=C][Branch2][Ring1][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1],CN(C)CC1CCn2c(C1)c(C3=C(C(=O)NC3=O)c4cn(C)c5ccccc45)c6ccccc26,2.88,FXGHOAZJQNLNFD-UHFFFAOYSA-N,,,CHEMBL95925,,
+[C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][C][C][=C][C][Ring1][O][=C][Ring1][#C],COc1ccc2cc(CCC(=O)C)ccc2c1,3.06,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@@H1][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)noc5c4,2.67,MVLVSSYWLGSAFE-MAODMQOUSA-N,,,CHEMBL2169908,,365884.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(Cc3ccccc3)C2,1.49,OIKYOABFOPRPEZ-YYWHXJBOSA-N,,,CHEMBL1950721,,
+[O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S],Oc1ccc(NC(=O)c2ccc(O)cc2)cc1,1.5,WCTPJCYSFNTVKJ-UHFFFAOYSA-N,,,CHEMBL333685,,
+[C][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23,3.58,VMFGCGRAIBLAFY-IBGZPJMESA-N,10474776.0,"cid is 10474776,compound_name is (S)-Methyl-2-naphthoylamino-3-(4-nitrophenyl)propionate,cid_paras is 10474776,Molecular_Weight is 378.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 378.12157168,Monoisotopic_Mass is 378.12157168,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 568,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",CHEMBL33227,,15749.0
+[C][O][C][=C][C][=Branch2][Ring2][#Branch1][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCCC4)c3n2)C(=O)NC5CCN(C)CC5,2.87,LRDRLMCOSRRVKE-UHFFFAOYSA-N,,,CHEMBL1706173,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=N][Ring1][S],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N)n2,2.39,NQOBQXGFENCWJP-UHFFFAOYSA-N,11717025.0,"cid is 11717025,compound_name is 4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide,cid_paras is 11717025,Molecular_Weight is 336.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 336.16985928,Monoisotopic_Mass is 336.16985928,Topological_Polar_Surface_Area is 98.7,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 451,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",CHEMBL488084,,170775.0
+[C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=Branch1][Ring2][=C][Ring1][O][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],Cc1ccc(OCC(=O)O)c(c1)n2nc3ccccc3n2,-0.84,GXUSNSHJHHHTQR-UHFFFAOYSA-N,,,CHEMBL1535688,,
+[C][C@@H1][C][N][C][=C][Branch2][Ring1][#C][S][C][=C][C][=C][N][=C][Branch1][O][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2],C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1,3.6,CMWRPDHVGMHLSZ-GFCCVEGCSA-N,,,CHEMBL1231206,,
+[C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][N][Ring2][Ring1][#Branch2],CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4ccc(Cl)cc4)nc3N1,3.7,PUPVNKBNWWGHOF-UHFFFAOYSA-N,,,CHEMBL1718949,,
+[F][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],Fc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.9,YENDMGDQIBLVIY-UHFFFAOYSA-N,15983553.0,"cid is 15983553,compound_name is 6-[({1-[2-(6-Fluoro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15983553,Molecular_Weight is 455.5,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 455.19688249,Monoisotopic_Mass is 455.19688249,Topological_Polar_Surface_Area is 96,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 706,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",CHEMBL1824043,,333948.0
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N(c1ccccc1)c2ccccc2,3.2,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][S][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],CSCCC(NC(=O)c1ccccc1)c2nc3ccccc3n2Cc4ccc(cc4)C#N,4.24,DHNKGZRZFTXMAC-UHFFFAOYSA-N,,,CHEMBL1770475,,
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C,3.33,SWOVRIONHBWLMV-OAHLLOKOSA-N,,,CHEMBL2086684,,357937.0
+[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2ccccc12,2.5,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
+[C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CCN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,3.14,ZOCFDPXVIYLYCH-UHFFFAOYSA-N,4973027.0,"cid is 4973027,compound_name is (5-chloro-1H-indol-2-yl)(4-ethylpiperazin-1-yl)methanone,cid_paras is 4973027,Molecular_Weight is 291.77,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 291.1138399,Monoisotopic_Mass is 291.1138399,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 357,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 >43.8[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1513816,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][S],COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)[C@@H]5COCCN5)c4,1.61,BRKCAVQLAJCUTK-SFHVURJKSA-N,,,CHEMBL2326624,,378450.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COc1ccc2c(c1)cc(C(=O)O)n2Cc3ccc(Cl)c(Cl)c3,1.66,YVHGTJBUUUTIDE-UHFFFAOYSA-N,,,CHEMBL340450,,79389.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.61,NBLFFMILGMAYPO-RUYXUALKSA-N,,,CHEMBL1223873,,228421.0
+[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c2ccccc2,1.66,PEGWSSHEIIFLNB-YARQWZEPSA-N,10384666.0,"cid is 10384666,compound_name is (S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)propanamide,cid_paras is 10384666,Molecular_Weight is 372.5,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 372.15076381,Monoisotopic_Mass is 372.15076381,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 556,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",CHEMBL1242565,,
+[C][N][C][C][N][C][=N][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][#C],CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc12,0.07,OEPVDEQVNNISKB-NRFANRHFSA-N,,,CHEMBL2031168,,351997.0
+[C][Branch1][#C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],C(Sc1nc2cccnc2[nH]1)c3ccccc3,3.22,XVUSYXIMPHYNBT-UHFFFAOYSA-N,,,CHEMBL1405928,,
+[O][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F,4.5,SGIWFELWJPNFDH-UHFFFAOYSA-N,447912.0,This molecule is an LXRalpha and LXRbeta agonist.,CHEMBL62136,,
+[C][C@H1][Branch2][Ring2][C][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4,2.26,KMLNYUOSFLLLQP-NSHDSACASA-N,,,CHEMBL1087399,,
+[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,-0.92,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,,
+[C][C][Branch1][C][C][O][C][=C][C][Branch1][O][O][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)Oc1cc(OCCc2ccsc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,1.74,PTEMBHHJYAKKNK-UHFFFAOYSA-N,,,CHEMBL373339,,116766.0
+[O][=C][Branch2][=Branch1][O][N][C][=C][C][=C][Branch2][Ring2][N][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=Ring1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][#Branch2][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24)c6C(=O)c7ccccc7C(=O)c16)c8ccccc8,2.63,OZMARZSNLQTLII-UHFFFAOYSA-N,,,CHEMBL1995326,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Br],COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2Br,3.49,RMQIZEHVBNACLF-UHFFFAOYSA-N,,,CHEMBL184347,,110948.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3,1.5,DTQNEFOKTXXQKV-HKUYNNGSSA-N,,,CHEMBL441225,,9861.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1],NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC4CC4)c1,0.07,AQEIRYQRLMXQPR-SCAQPMJSSA-N,,,CHEMBL1258166,,231301.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3cc(C)nc(C)c3)C(=O)C(F)(F)F,2.38,PPKJSOZGHGROOV-UHFFFAOYSA-N,10347721.0,"cid is 10347721,compound_name is {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid 2,6-dimethyl-pyridin-4-ylmethyl ester,cid_paras is 10347721,Molecular_Weight is 558.5,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 558.20900452,Monoisotopic_Mass is 558.20900452,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 1010,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",CHEMBL113187,,66571.0
+[C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],COCCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,3.41,JDXDUTOQTGQWJD-UHFFFAOYSA-N,6539026.0,"cid is 6539026,compound_name is Sulfonamide deriv. 3c,cid_paras is 6539026,Molecular_Weight is 438.5,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 438.14740976,Monoisotopic_Mass is 438.14740976,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 652,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",CHEMBL73243,,39937.0
+[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,-1.15,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,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],FC(F)(F)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.75,YRLSAGVJGNJNON-HZPDHXFCSA-N,,,CHEMBL2163586,,364113.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c4c(Cl)cccc4Cl,0.6,IFDCMTYFWOPBHL-NRFANRHFSA-N,,,CHEMBL2031164,,351993.0
+[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]3O[C@H](CO)[C@@H](O)[C@H]3O,-0.58,IXOXBSCIXZEQEQ-KQYNXXCUSA-N,,,CHEMBL406852,,
+[C][C@@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2,1.69,RCOBKSKAZMVBHT-TVQRCGJNSA-N,9795056.0,"This molecule has been used in trials studying the treatment of Depressive Disorder, Major.",CHEMBL1172928,,
+[C][C][N][Branch2][Ring2][=N][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(N2CCN(CC2)c3ccccc3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,2.67,JYULPTUAHQIXEE-UHFFFAOYSA-N,,,CHEMBL1951893,,344929.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],CN1CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N,-0.1,AMBNSCOYCMLIBF-CHWSQXEVSA-N,,,CHEMBL2164675,,364634.0
+[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][C][N][C][C][=C][C][Ring1][#Branch1],Fc1ccc(cc1Cl)C2CNCC=CC2,1.33,PTKQUPHPZRJQRH-UHFFFAOYSA-N,,,CHEMBL2326686,,378459.0
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1cc(Cl)cc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.36,ZIJBDKVFXXBXSL-UHFFFAOYSA-N,,,CHEMBL1209655,,
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch2][Ring2][Ring1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CN1CCC(CC1)(c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5)S(=O)(=O)C,1.9,ZGDNSSKAULWLPM-UHFFFAOYSA-N,,,CHEMBL2325707,,377867.0
+[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3,3.14,VBVRORJVJBTVBX-OAHLLOKOSA-N,,,CHEMBL188369,,
+[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)cc4)c3)C(=O)NC1=O,2.12,JYMOWFPJMLEQTQ-INIZCTEOSA-N,,,CHEMBL2331749,,
+[C][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(C)cc(C)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.93,IKWARAQMGAFTPX-JGCGQSQUSA-N,,,CHEMBL1951916,,344953.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C,1.45,ATHKJBIDRCZNEI-HFSMHLIXSA-N,,,CHEMBL1950854,,
+[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],COC(=O)COc1ccc(O)cc1,0.92,OITXOTZGDJLEBU-UHFFFAOYSA-N,,,CHEMBL47406,,
+[C][=Branch1][=Branch2][=C][\C][N][=N][NH1][N][=Ring1][Branch1][/C][=C][C][=C][C][=C][Ring1][=Branch1],C(=C\c1nn[nH]n1)/c2ccccc2,-0.4,UHYGCMNTYAEAHI-VOTSOKGWSA-N,,,CHEMBL403963,,
+[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][#C][Ring1][=Branch1],CN(C)CCC=C1c2ccccc2C=Cc3ccccc13,2.83,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,,
+[O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][=N][=Ring1][=Branch1],Oc1ccc(CCNCCCCCCNC(=O)Nc2ccccc2)c3sc(O)nc13,1.26,HFZQHWABRPOZHE-UHFFFAOYSA-N,,,CHEMBL109244,,
+[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][C][=C][Ring1][#Branch1][N][Ring1][P][Ring1][#C][N][C][C][N][C][C][Ring1][=Branch1],CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCNCC4,-1.1,SUXQDLLXIBLQHW-UHFFFAOYSA-N,124225.0,This molecule is a member of quinolines.,CHEMBL345937,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.89,UOWPMQNCLJZBEA-UHFFFAOYSA-N,,,CHEMBL2171040,,365609.0
+[O][C@H1][Branch2][Ring2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1],O[C@H]([C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N4C[C@@H](O)[C@@H](O)C4,2.8,GVDRRZOORHCTAN-MJUUVYJYSA-N,6451325.0,This molecule is an indolecarboxamide.,CHEMBL2104888,,
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][O][C@@H1][Branch1][C][C][N][Branch1][=N][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(CC4CCN(C)CC4)C(=O)Cc5ccc(F)c(c5)C(F)(F)F,1.4,CRCUNMKTEAUDDB-OAQYLSRUSA-N,,,CHEMBL1077827,,216713.0
+[C][C][Branch1][C][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][#C][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(C)Cc2c(c3ccccc3)c(c(CC(=O)O)n2C1)c4ccc(Cl)cc4,3.07,UAWXGRJVZSAUSZ-UHFFFAOYSA-N,133021.0,"This molecule is a dual COX/LOX inhibitor and the first member of this new class of analgesic and anti-inflammatory drugs. It is currently under evaluation as a treatment for osteoarthritis (OA), the most common form of arthritis. Although phase III trials have been successfully completed in OA patients no dates for regulatory submission have yet been given.",CHEMBL300982,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Oc3cccc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,2.87,KGGUBHJOEDSZBC-QGZVFWFLSA-N,,,CHEMBL219098,,136172.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccccc1COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4,3.85,VGLMPJVZYHYTNL-UHFFFAOYSA-N,,,CHEMBL1824606,,334140.0
+[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][=C][C][=C][O][C][C][C][Ring1][Branch1][=C][Ring1][N][Ring1][=Branch2],CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12,2.57,YLXDSYKOBKBWJQ-LBPRGKRZSA-N,208902.0,This molecule is a melatonin 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.,CHEMBL1218,,
+[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)c3ccccn3,2.5,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,,
+[O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring1][P],Oc1ccc(CC(=O)c2ccc(O)cc2O)cc1,2.54,KLFCJXAPIFIIFR-UHFFFAOYSA-N,,,CHEMBL193200,,115863.0
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1],Clc1cccc(Cl)c1c2nnc3cccc(Cl)n23,2.66,JOHBKUWNNBRRRX-UHFFFAOYSA-N,,,CHEMBL1433131,,
+[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CNCCCN1c2ccccc2CCc3ccccc13,1.24,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@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-0.3,TWYJYZNEFGIPER-APWZRJJASA-N,,,CHEMBL2179269,,
+[O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCCc2ccccn2)c1)c3ccc(O)c4NC(=O)Sc34,-0.07,WWEHZPFFGZLBOV-QFIPXVFZSA-N,,,CHEMBL1945033,,343326.0
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][#N],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccc(c3)C#N,1.6,AUSXUKWTTCOLJV-AWEZNQCLSA-N,,,CHEMBL147405,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3ccccc3)N4CCOCC4,2.6,DBEQXNURMUQEER-UHFFFAOYSA-N,,,CHEMBL2325713,,377873.0
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](O)C3)c2c1,0.39,JSYFJFPXKDQANW-AZUAARDMSA-N,,,CHEMBL2164746,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccc(cc1)S(=O)(=O)Nc2nnc(s2)c3ccccc3,1.14,SWLAKVCPDFLJCT-UHFFFAOYSA-N,,,CHEMBL1523918,,
+[C][N][S][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],CN1SC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3,1.3,QFTYONXEHAAWFH-UHFFFAOYSA-N,2798315.0,"CID is 2798315,compound_name is N-cyclopropyl-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide,cid_paras is 2798315,Molecular_Weight is 284.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 284.0289346,Monoisotopic_Mass is 284.0289346,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 455.0,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",CHEMBL1529080,,294008.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Ring1],COc1ccc(cc1OC)c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2,3.1,MWDDVVWQCWTAJY-UHFFFAOYSA-N,,,CHEMBL291666,,32120.0
+[C][N][Branch2][Ring1][S][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][P][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN([C@@H]1CCN(Cc2ccc(nc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,1.8,FFVOALNBSADVPY-RBUKOAKNSA-N,,,CHEMBL2010849,,348062.0
+[C][O][C][=C][C][=N][C][=Branch1][#C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1],COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4,0.9,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,,
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(C)n4,2.6,QIRMKHKIAOSXTB-CYBMUJFWSA-N,,,CHEMBL2086692,,
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][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][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,2.2,UAIHNHZCLSTVIR-UHFFFAOYSA-N,,,CHEMBL81642,,
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][#Branch1][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2ccc(cc2)C(=O)O)C(=O)C,2.1,AJEIZQFXOOTMAN-UHFFFAOYSA-N,,,CHEMBL167059,,
+[Cl][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1],Clc1ccc(c(Cl)c1)c2nnc3cccc(Cl)n23,2.88,BVHWCNSBWPSOLG-UHFFFAOYSA-N,,,CHEMBL1329874,,
+[C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=N][Ring2][Ring1][Branch1],CCn1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)NCCOC)n2,2.44,KVJXNCXRESCVKS-UHFFFAOYSA-N,,,CHEMBL485618,,188120.0
+[O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],ONC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0.75,ZSIKBIFOAPITGF-UHFFFAOYSA-N,,,CHEMBL98345,,56009.0
+[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][C][=C][Ring1][=C][Ring1][=Branch1][S+1][Branch1][C][C][O-1],CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S+](C)[O-],1.6,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,,
+[N][C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1ccnc(n1)c2cccnc2,0.44,USBDVWRRXXQEOL-UHFFFAOYSA-N,,,CHEMBL168484,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2],Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)N)CC3,2.7,AUAYEZNPJOOJDS-SHTZXODSSA-N,,,CHEMBL2178935,,367087.0
+[O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][P][Ring1][#Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CCCC4)c5ccccn5,1.9,VIURRUCEASJZMV-UHFFFAOYSA-N,,,CHEMBL1184126,,
+[C][C][=C][C][=C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Branch2],Cc1cccc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)C#N)n1,2.42,OWYWZVRZIUBCOM-UHFFFAOYSA-N,,,CHEMBL526098,,185383.0
+[C][C@@H1][Branch2][Ring1][=C][O][C][=C][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl,2.33,KTEIFNKAUNYNJU-GFCCVEGCSA-N,11626560.0,This molecule is a selective tyrosine kinase receptor inhibitor used in the therapy of selected cases of advanced non-small cell lung cancer. This molecule is associated with transient elevations in serum aminotransferase levels during treatment and rare instances of clinically apparent acute liver injury that can be severe and even fatal.,CHEMBL601719,,
+[C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][O][C][=O],Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O,0.9,ISHINUUQDKDNHQ-UHFFFAOYSA-N,,,CHEMBL1784340,,328159.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Cc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,4.28,PFIKYMCZQKTDKR-UHFFFAOYSA-N,,,CHEMBL130590,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],CN1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,1.98,WZEKVKYZWVQTGZ-UHFFFAOYSA-N,,,CHEMBL1946616,,343948.0
+[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][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],CC1(C)N=C(N)N=C(N)N1c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2,0.79,DQGSSSLXBXDNFM-UHFFFAOYSA-N,,,CHEMBL588001,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][S],COc1ccc(cc1)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc23,3.7,JREVTXZNJDBREG-UHFFFAOYSA-N,,,CHEMBL1459983,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)c1ccccc1CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.48,DMQWGZFKPDYZCH-UHFFFAOYSA-N,,,CHEMBL2158831,,363419.0
+[C][N][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][=C][Ring2][Ring1][#Branch1][C][#N],CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(=O)C)ncc2C#N,3.2,DZHBFQMOLIUZMP-UHFFFAOYSA-N,,,CHEMBL2348651,,382231.0
+[F][C][=C][C][=Branch2][Ring1][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1],Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6,1.86,IBPVXAOOVUAOKJ-UHFFFAOYSA-N,,,CHEMBL1092926,,217564.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cccnc4,0.01,PYZJEBUGEMSRBU-UHFFFAOYSA-N,,,CHEMBL1829254,,334635.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P],OC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1,0.4,MVCLSAMNMAWXFQ-UHFFFAOYSA-N,,,CHEMBL24850,,11229.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OC(=O)c1ccccc1C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.73,RIEFZSRXHBEIFW-UHFFFAOYSA-N,,,CHEMBL2171023,,365592.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][NH1][C][Branch1][C][C][=N][Ring1][=Branch1],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4c[nH]c(C)n4,2.97,VHCKBVYAKAYQCA-UHFFFAOYSA-N,,,CHEMBL2059867,,355892.0
+[C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring2][Ring1][=Branch2][O],CCc1c(C)nc(SCC(=O)Nc2nc(cs2)c3ccc(OC)cc3)nc1O,3.78,QSIYTNYMBWYHAA-UHFFFAOYSA-N,,,CHEMBL1299863,,235339.0
+[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2],CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,0.63,XMIYZMBRDBBHKC-BWKNWUBXSA-N,,,CHEMBL2165054,,
+[N][C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F,2.7,CWHUFRVAEUJCEF-UHFFFAOYSA-N,16654980.0,"This molecule is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, an aminopyrimidine, an aminopyridine and an organofluorine compound.",CHEMBL2017974,,
+[O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],OC(=O)CCc1ccc(OCc2cc(Cl)ccc2c3ccccc3)cc1,3.22,WROWNDRSPMCZLY-UHFFFAOYSA-N,,,CHEMBL2058529,,
+[C][O][C][=C][C][=C][C][C][C][C][=C][C][Branch1][C][O][C][O][C][Ring1][=C][=C][Ring1][N][C][Ring1][#Branch2][Ring1][Branch1][C][C][N][Ring1][=C][C],COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,0.8,OROGSEYTTFOCAN-UHFFFAOYSA-N,2828.0,This molecule is a natural product found in Papaver somniferum with data available.,CHEMBL612012,,
+[C][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)c1cc(sc1NC(=O)N)c2ccccc2,3.19,XUMVGDNPUZOUSZ-UHFFFAOYSA-N,,,CHEMBL488238,,168648.0
+[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24,3.6,QSHGISMANBKLQL-FZADBTJQSA-N,,,CHEMBL421236,,69992.0
+[C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][=Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)cc3)c12)c4ccc(cc4)C(=O)O,1.47,CMCWSTGGSPSOCO-INIZCTEOSA-N,,,CHEMBL1645135,,317997.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=N][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring2][Ring1][S][C],CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C,4.4,QLKAFHZJICDACE-UHFFFAOYSA-N,,,CHEMBL1813048,,332065.0
+[C][C][Branch1][C][O][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F,3.12,ZGRQGEXXUUJWQS-UHFFFAOYSA-N,10572530.0,"cid is 10572530,compound_name is 3,3,3-trifluoro-N-[4-(4-fluorophenyl)sulfonylphenyl]-2-hydroxy-2-methylpropanamide,cid_paras is 10572530,Molecular_Weight is 391.3,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 391.05014172,Monoisotopic_Mass is 391.05014172,Topological_Polar_Surface_Area is 91.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 603,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",CHEMBL336923,,
+[C][C@@H1][C][N][Branch1][=Branch2][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][F][C][Branch1][C][N][=C][C][=Branch1][C][=O][C][=Branch1][P][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][Ring1][S][F][C][=Branch1][C][=O][O],C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O,-0.15,DZZWHBIBMUVIIW-DTORHVGOSA-N,60464.0,"This molecule is a quinolone, a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.",CHEMBL850,,
+[C][C][S][C][=C][Branch2][Ring2][#C][C][=Branch2][Ring1][S][=N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][=N][C],Cc1sc2c(C(=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n23)c4ccc(Cl)cc4)c1C,3.82,DNVXATUJJDPFDM-KRWDZBQOSA-N,46907787.0,"This molecule is a member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has a role as a bromodomain-containing protein 4 inhibitor, a cardioprotective agent, an antineoplastic agent, an anti-inflammatory agent, an angiogenesis inhibitor, an apoptosis inducer and a ferroptosis inducer. It is a thienotriazolodiazepine, an organochlorine compound, a carboxylic ester and a tert-butyl ester.",CHEMBL1957266,,
+[C][S][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],CSc1ccc(OCc2ccccc2)c(c1)C(=O)Nc3ccc(cn3)C(=O)O,1.6,SGVBMRQPHGWPCB-UHFFFAOYSA-N,,,CHEMBL372361,,116910.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Oc1ccc(cc1)c2nc3ccccc3s2,4.1,ODMDLCWSMSFWCW-UHFFFAOYSA-N,,,CHEMBL47875,,22725.0
+[C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][=N],COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2Cl)n[nH]1,2.85,UXPJEUHRPHLFQP-JTQLQIEISA-N,,,CHEMBL1650737,,318605.0
+[Cl][C][=C][C][=C][C][Branch1][S][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=C][Ring1][P],Clc1cccc(NNC(=O)c2cccnc2Cl)c1,1.87,ZRJBRTSDQJUITB-UHFFFAOYSA-N,,,CHEMBL1462105,,276940.0
+[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c3ccc(O)cc3,4.13,RBPUOJLMVIWULQ-UHFFFAOYSA-N,,,CHEMBL419763,,66870.0
+[C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1c(C(=O)C(=O)N)c2c(OCC(=O)N)cccc2n1Cc3ccccc3,2.1,HJPAGOZVVSAGKR-UHFFFAOYSA-N,10833571.0,"cid is 10833571,compound_name is 2-(4-(2-Amino-2-oxoethoxy)-1-benzyl-2-ethyl-1H-indol-3-yl)-2-oxoacetamide,cid_paras is 10833571,Molecular_Weight is 379.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 379.15320616,Monoisotopic_Mass is 379.15320616,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 590,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",CHEMBL149434,,89974.0
+[N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=Ring1][N],Nc1cccc2C(=O)C(=O)c3ccccc3c12,2.31,GNQVNMOALCQXTO-UHFFFAOYSA-N,,,CHEMBL49236,,25593.0
+[C][O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O],COc1ccc2cc(ccc2c1)C(C)C(=O)O,0.23,CMWTZPSULFXXJA-UHFFFAOYSA-N,1302.0,This molecule is a member of naphthalenes.,CHEMBL12952,,4289.0
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3cccnc3)CC2)c4ccc(cc4)C(=O)N5CCC5,3.02,XSFBTECQJYZXLG-MUUNZHRXSA-N,,,CHEMBL1939752,,342497.0
+[C][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1NC(Cc2ccccc12)c3ccccc3,1.9,RFLDHZLAQOBNRW-UHFFFAOYSA-N,10727124.0,"cid is 10727124,compound_name is 3-Phenyl-1,2,3,4-tetrahydroisoquinoline,cid_paras is 10727124,Molecular_Weight is 209.29,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 209.120449483,Monoisotopic_Mass is 209.120449483,Topological_Polar_Surface_Area is 12,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 220,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",CHEMBL21342,,8753.0
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,0.67,AJOOJNSIVXELDW-UHFFFAOYSA-N,,,CHEMBL1778623,,
+[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],CN(C)CCOC(C)(c1ccccc1)c2ccccn2,-0.2,HCFDWZZGGLSKEP-UHFFFAOYSA-N,3162.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL1004,,
+[N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],NCCc1ccc(O)c2nc(O)sc12,0.33,YPLJLRNXOFWVTL-UHFFFAOYSA-N,10856744.0,"cid is 10856744,compound_name is 7-(2-Aminoethyl)benzo[d]thiazole-2,4-diol,cid_paras is 10856744,Molecular_Weight is 210.26,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 210.04629874,Monoisotopic_Mass is 210.04629874,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 237,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",CHEMBL17357,,6373.0
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][N][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cccnc13,2.09,UBYNBZKQYLBKFN-UHFFFAOYSA-N,,,CHEMBL39058,,20835.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Ring2][C][C][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch2],CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#C)c3cc(Cl)ccc3Cl)cc1,3.2,VWDQVVDIPMQNAP-UHFFFAOYSA-N,6538999.0,"cid is 6538999,compound_name is 2,4-Bis anilino pyrimidine deriv. 16,cid_paras is 6538999,Molecular_Weight is 486.4,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 10,Exact_Mass is 485.1385304,Monoisotopic_Mass is 485.1385304,Topological_Polar_Surface_Area is 73.8,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 625,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",CHEMBL322019,,58589.0
+[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][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,2.23,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,,
+[O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],OCC(=O)N1CCC[C@@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23,3.71,FSHWIHXFSFIOAL-HXUWFJFHSA-N,11706282.0,"cid is 11706282,compound_name is (R)-1-(2-((4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)quinazolin-5-yloxy)methyl)pyrrolidin-1-yl)-2-hydroxyethanone,cid_paras is 11706282,Molecular_Weight is 520.0,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 519.1673320,Monoisotopic_Mass is 519.1673320,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 735,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",CHEMBL249927,,154982.0
+[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)c1ccccc1,1.18,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][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=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][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3,2.7,WPRACYICKOKGTO-XZWHSSHBSA-N,24770863.0,"cid is 24770863,compound_name is 1-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide,cid_paras is 24770863,Molecular_Weight is 531.7,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 15,Exact_Mass is 531.3097068,Monoisotopic_Mass is 531.3097068,Topological_Polar_Surface_Area is 90.9,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 708.0,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",CHEMBL443239,,157760.0
+[O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1cc(nc2ccccc12)c3ccccc3,2.54,JGABMVVOXLQCKZ-UHFFFAOYSA-N,,,CHEMBL277148,,5719.0
+[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],Cc1cc(O)ccc1N2C(=O)c3ccc(O)cc3C2=O,2.0,FURJOGJMQIOPCI-UHFFFAOYSA-N,,,CHEMBL242818,,146418.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)c1cc(COCC(N2CCNCC2)c3cccc(Cl)c3)cc(c1)C(F)(F)F,4.2,XPQVVEFXDFZVJS-UHFFFAOYSA-N,,,CHEMBL419742,,64097.0
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][Ring1][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Cl][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C],COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N(C)C)ccc3Cl)c2cc1OC,4.26,CXXCKESOBLFJAE-UHFFFAOYSA-N,,,CHEMBL187007,,110885.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC45CC6CC(CC(C6)C4)C5)nc23,3.58,GQLSAKFMFOQMDM-NQUDBJTRSA-N,,,CHEMBL2147150,,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CC(C)NC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,1.56,HEQNUTDAQBNSDS-UHFFFAOYSA-N,,,CHEMBL2031466,,352078.0
+[C][C@H1][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Branch1][C][F][C][=Branch1][Ring2][=N][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N3CCOCC3)c4ncc(F)cn4,3.27,NOLJFJNOWXBGKG-NSHDSACASA-N,,,CHEMBL1080151,,214707.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][=N],OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2,0.3,OFSQCVVIRPDWRO-UHFFFAOYSA-N,,,CHEMBL1567984,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][C][=C][S][Ring1][Branch1],CC(C)NCC(O)COc1nccs1,-0.97,DREVJBVJBRSSDL-UHFFFAOYSA-N,,,CHEMBL2111158,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.93,ANRXIHXQFLKMRJ-KXTWHKPSSA-N,,,CHEMBL1224286,,
+[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C],CC(C)NCC(O)COc1ccccc1CC=C,0.99,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][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch2][=C][N][Ring1][=Branch1][C][C][O][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C],CC(=O)Nc1ccc2c(c1)c(cn2CCO)c3cc(NC4CC4)n5ncc(C#N)c5n3,2.71,KGMKLEHOPKHACL-UHFFFAOYSA-N,,,CHEMBL2062582,,355972.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],OC(=O)c1ccccc1O,-1.36,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][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=C][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],Cn1cnc(c2ccccc2)c1c3cc4c(N)ncnc4s3,2.94,NTRDNLUCOPAXFK-UHFFFAOYSA-N,10470475.0,"cid is 10470475,compound_name is 6-(1-methyl-4-phenyl-1H-imidazol-5-yl)thieno[2,3-d]pyrimidin-4-amine,cid_paras is 10470475,Molecular_Weight is 307.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 307.08916661,Monoisotopic_Mass is 307.08916661,Topological_Polar_Surface_Area is 97.9,""Unit"":""Ų"",Heavy_Atom_Count is 22,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 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1079428,,214397.0
+[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)cc1,0.44,JLRGJRBPOGGCBT-UHFFFAOYSA-N,5505.0,"This molecule appears as white crystals. (NTP, 1992)",CHEMBL782,,
+[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.91,DUMBOKZAFBZKLT-XUZZJYLKSA-N,,,CHEMBL2179275,,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring1][N][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][N],COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1,3.6,UDMCXVWGJLMNDD-UHFFFAOYSA-N,,,CHEMBL385240,,134716.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch1],CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1,3.76,FHGFXYCEEMCXMW-UHFFFAOYSA-N,,,CHEMBL1835912,,
+[C][C][=C][C][=C][N][=C][Branch1][Branch2][C][C][N][C][C][C][O][C][=C][C][Ring1][=N][=C][Ring1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC34CC5CC(CC(C5)C3)C4,1.18,DGOSBQFZHGXKLM-UHFFFAOYSA-N,,,CHEMBL564366,,
+[O][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2],OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13,3.11,PAUMNFOGCBXNRU-UHFFFAOYSA-N,,,CHEMBL430381,,146987.0
+[C][C][N][Branch2][Ring2][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C#N)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.76,DIPLNRQADIPKHH-UHFFFAOYSA-N,,,CHEMBL198758,,
+[C][C@@H1][Branch2][Ring2][Branch1][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c3ccccc3,2.32,UBJQXZATVZYJCB-KRWDZBQOSA-N,,,CHEMBL109614,,
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1,2.0,RDLYLDRPPNVESE-UHFFFAOYSA-N,6539003.0,"cid is 6539003,compound_name is 2,4-Bis anilino pyrimidine deriv. 20,cid_paras is 6539003,Molecular_Weight is 393.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 393.21647512,Monoisotopic_Mass is 393.21647512,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 453,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",CHEMBL101473,,58708.0
+[C][C][C][S][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCC(C3)C(=O)O,1.72,MFQPYWLVPWCPPR-UHFFFAOYSA-N,,,CHEMBL2153188,,362835.0
+[C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N,3.51,KFHYZKCRXNRKRC-MRXNPFEDSA-N,,,CHEMBL351231,,95774.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3)c2cc1OC,3.5,PDHPVHXEKOECNM-UHFFFAOYSA-N,,,CHEMBL517544,,177370.0
+[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Brc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.21,JHFBTSRKDIWNFH-UHFFFAOYSA-N,,,CHEMBL1209736,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1CCC(=O)Nc2ccccc2,2.71,IQLBYXYIRNJHIM-UHFFFAOYSA-N,,,CHEMBL1927707,,
+[C][C@@H1][C][N][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@][Branch2][Ring1][P][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][Ring1][#C][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][=Branch2][C],C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C,2.63,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
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13,0.79,BMPDWHIDQYTSHX-AWEZNQCLSA-N,9881504.0,This molecule is an aromatic anticonvulsant similar to oxcarbazepine that is used in combination with other antiepileptic agents as therapy of partial onset seizures. This molecule is associated with a low rate of transient serum enzyme elevations during therapy and has been implicated in rare instances of clinically apparent liver injury.,CHEMBL315985,,
+[N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nnc(s1)c2ccccc2,1.8,UHZHEOAEJRHUBW-UHFFFAOYSA-N,,,CHEMBL1529362,,
+[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=S][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Fc1ccc(C2CCN(CC2)C(=S)COCc3ccncc3)c(Cl)c1,4.23,VPTJFSRBGMCJRH-UHFFFAOYSA-N,,,CHEMBL1289682,,
+[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,-0.73,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@H1][C][C][C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],C[C@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N,3.25,KFHYZKCRXNRKRC-INIZCTEOSA-N,,,CHEMBL180368,,105661.0
+[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Cl][=N][NH1][Ring2][Ring1][#Branch1],COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,2.53,KWKMYGPZQBMLGC-ZETCQYMHSA-N,,,CHEMBL1650723,,318593.0
+[C][C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][=C][S][C][=Ring1][Branch1],CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccsc4,0.9,VZHWNSMTILBIFF-UHFFFAOYSA-N,,,CHEMBL226905,,142074.0
+[C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CCN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2,2.28,NFFFSCCYVBXGOJ-UHFFFAOYSA-N,4974205.0,"cid is 4974205,compound_name is (4-ethylpiperazin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone,cid_paras is 4974205,Molecular_Weight is 275.32,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 275.14339037,Monoisotopic_Mass is 275.14339037,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 357,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 36.4[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1323247,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,4.2,XCVNKDBFHMYYDO-CYBMUJFWSA-N,,,CHEMBL2349335,,382511.0
+[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)(c2ccccc2)c3ccc(Cl)cc3,3.48,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,,
+[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,1.9,LEUSUHAAYXEGAO-HNNXBMFYSA-N,10448302.0,"cid is 10448302,compound_name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(13C)carboxamide,cid_paras is 10448302,Molecular_Weight is 313.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 313.13298927,Monoisotopic_Mass is 313.13298927,Topological_Polar_Surface_Area is 60.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 402,Isotope_Atom_Count is 1,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",CHEMBL195329,,117985.0
+[C][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3,3.53,OEZYOXZAUKYBEC-UHFFFAOYSA-N,,,CHEMBL1384203,,
+[C][C][=C][N][Branch2][Ring2][Ring2][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O],CC1=CN(C2CCCN(Cc3cccc(Oc4ccc(C)cc4)c3)C2)C(=O)NC1=O,3.38,YMESTQZRALYQOC-UHFFFAOYSA-N,,,CHEMBL2179289,,
+[C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,2.23,SEVGGLORRBRKBR-UHFFFAOYSA-N,,,CHEMBL1800657,,
+[O][=C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N=C(NCc2ccccc2)SN1Cc3ccccc3,3.01,AIYGFUWNGMGUCQ-UHFFFAOYSA-N,,,CHEMBL259081,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3c4ccccc4Oc5ccccc35,3.37,NLSAEFKWDAMZCC-UHFFFAOYSA-N,,,CHEMBL2207226,,370191.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24,1.29,MUOKSQABCJCOPU-UHFFFAOYSA-N,24748573.0,This molecule is under investigation in clinical trial NCT03904862 (Testing the Safety and Tolerability of CX-4945 in Patients With Recurrent Medulloblastoma Who May or May Not Have Surgery).,CHEMBL1230165,,
+[N][C][=Branch1][C][=N][N][C][=N][C][Branch2][Ring1][C][C][S][C][C][C][=Branch1][C][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][S][Ring1][S],NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1,-0.6,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][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N],CN(CCO)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4,3.38,PSKBLTTURNPFTI-SSEXGKCCSA-N,,,CHEMBL1939738,,342483.0
+[C][C][N][Branch2][Branch1][#Branch1][C][C][C][N][Branch2][Ring2][O][C][C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.9,VVWTYHCFZJLFJA-SSEXGKCCSA-N,,,CHEMBL1951918,,344955.0
+[C][N][C][C][C][C][Branch2][Branch1][Ring2][C][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N][C][Ring2][Ring2][Branch1],CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1,1.9,MCWZJZOROQSPHT-UHFFFAOYSA-N,,,CHEMBL365614,,110886.0
+[O][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CNC(=O)c2c(F)cccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.15,SUYKBMCECCINPJ-CQSZACIVSA-N,,,CHEMBL2207656,,370390.0
+[C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,2.16,RNLFZYRGFMHTMW-UHFFFAOYSA-N,6539029.0,"cid is 6539029,compound_name is Sulfonamide deriv. 3f,cid_paras is 6539029,Molecular_Weight is 465.6,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 465.19469430,Monoisotopic_Mass is 465.19469430,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 708,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",CHEMBL70824,,39465.0
+[O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],OC1=CC(=O)C2=C(O1)c3ccccc3N(Cc4ccccc4)C2=O,1.97,OUQLVFIVQQFUGE-UHFFFAOYSA-N,,,CHEMBL1457701,,
+[C][C][Branch1][C][O][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F,2.78,KXHZZAYXTPZNDJ-UHFFFAOYSA-N,10500527.0,"cid is 10500527,compound_name is 3,3,3-trifluoro-2-hydroxy-N-[4-(4-hydroxyphenyl)sulfonylphenyl]-2-methylpropanamide,cid_paras is 10500527,Molecular_Weight is 389.3,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 389.05447821,Monoisotopic_Mass is 389.05447821,Topological_Polar_Surface_Area is 112,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 602,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",CHEMBL140453,,
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],CCCSc1ncccc1C(=O)N(C)[C@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,2.48,MYUWJGFKFGXFOP-AGSNQCHPSA-N,,,CHEMBL2153180,,362828.0
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][#C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][P][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],Cn1cncc1c2c3C(=O)N(CC#CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56,2.55,OIDADUCTRUNBRG-UHFFFAOYSA-N,,,CHEMBL2087846,,358385.0
+[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F,3.9,GYDBKPLWJWNBHX-UHFFFAOYSA-N,24744154.0,"cid is 24744154,compound_name is 1-[(2,6-Difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine,cid_paras is 24744154,Molecular_Weight is 421.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 4,Exact_Mass is 421.08833875,Monoisotopic_Mass is 421.08833875,Topological_Polar_Surface_Area is 61.9,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 609.0,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",CHEMBL2153174,,362822.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring2][Ring1][C],CS(=O)(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2,0.68,RJXXPEOYQWYUIP-LBPRGKRZSA-N,,,CHEMBL520902,,168533.0
+[C][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],Cc1onc(C(=O)N)c1C(=O)Nc2nccs2,1.63,OXSKIHCDHQSZBA-UHFFFAOYSA-N,1473879.0,"CID is 1473879,compound_name is 5-Methyl-N4-(thiazol-2-yl)isoxazole-3,4-dicarboxamide,cid_paras is 1473879,Molecular_Weight is 252.25,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 252.0317113,Monoisotopic_Mass is 252.0317113,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 327.0,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",CHEMBL1213071,,
+[C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,1.92,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][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=N][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],CCn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,2.97,OHGPGKGZFDVHSY-UHFFFAOYSA-N,,,CHEMBL1079588,,214452.0
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][S][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C,1.3,XAMINTBJWYIJGB-UHFFFAOYSA-N,,,CHEMBL167151,,
+[C][N][Branch2][Ring2][#C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)S(=O)(=O)C,2.63,MZDKLVOWGIOKTN-UHFFFAOYSA-N,11713159.0,This molecule is a member of indoles.,CHEMBL1084546,,220764.0
+[C][C][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][\C][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1nc2cc(O)ccc2c(Oc3ccc(\C=C\C(=O)O)cc3)c1c4ccccc4,3.0,XOLNOXKBNUFEQH-XNTDXEJSSA-N,,,CHEMBL370492,,117100.0
+[C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],Cc1ccc(s1)C(NC(=O)c2ccccc2O)C(=O)Nc3c(C)cccc3C,4.05,AHTURLVFIJHCLS-UHFFFAOYSA-N,,,CHEMBL1770298,,325322.0
+[C][O][C][C][O][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],COCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1,1.86,UICNECIXFRNYJM-UHFFFAOYSA-N,,,CHEMBL1089517,,
+[C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=Ring1][#Branch1][=C][Branch1][Ring2][NH1][Ring1][N][C][C][=C][N][=C][C][=Ring1][=Branch1],C[S+]([O-])c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,3.34,CDMGBJANTYXAIV-UHFFFAOYSA-N,176155.0,"This molecule is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and a geroprotector. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.",CHEMBL10,,86.0
+[C][C][C][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,1.88,OJRNTTNUFPSZAN-KRWDZBQOSA-N,,,CHEMBL1934271,,
+[C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],CN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1,2.6,ZULRBZHDVNLEGO-UHFFFAOYSA-N,,,CHEMBL1630123,,
+[N][C][=N][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][#N][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][O][Ring1][Branch2],NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14,0.79,GIZYIOOBBUHOBS-UHFFFAOYSA-N,,,CHEMBL447183,,
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2,2.88,CODRSYHZEISSJM-HNNXBMFYSA-N,23503624.0,"cid is 23503624,compound_name is N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,cid_paras is 23503624,Molecular_Weight is 370.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 370.14411864,Monoisotopic_Mass is 370.14411864,Topological_Polar_Surface_Area is 74.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 577.0,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",CHEMBL441093,,
+[C][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4,2.2,WSWJJUWOTZHKGX-MFYZJFEASA-N,,,CHEMBL1682972,,
+[O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][NH1][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=Ring1][=N][C][=C][C][=N][C][=N][Ring1][=Branch1],OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4,1.79,IGGNAIYXGIUMQZ-UHFFFAOYSA-N,10364560.0,"cid is 10364560,compound_name is p38 MAPK-IN-2,cid_paras is 10364560,Molecular_Weight is 415.8,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 415.1211307,Monoisotopic_Mass is 415.1211307,Topological_Polar_Surface_Area is 95,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 565,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",CHEMBL1614705,,
+[C][C][Branch1][C][C][O][C][=C][C][=Branch1][Branch1][=N][NH1][Ring1][Branch1][N][C][=N][C][=C][C][=C][Branch2][Ring1][C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][Ring1][P],CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc23,2.79,CEDQYWYBSMPQAF-HNNXBMFYSA-N,,,CHEMBL2151322,,362003.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][NH1][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],NC(=O)c1cnc2[nH]c(nc2c1NCCCNC(=O)C3CCC3)c4ccc(OCCN5CCCCC5)cc4,2.48,IUDBEIQBJIEKNX-UHFFFAOYSA-N,,,CHEMBL2011942,,348505.0
+[C][N][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2,3.0,ANCQOSJSIUWCQF-GFCCVEGCSA-N,,,CHEMBL252083,,158287.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2,1.96,CNSXYUZUUPJMQL-UHFFFAOYSA-N,,,CHEMBL453629,,170889.0
+[C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3,2.15,FBLLCIGGJBIRKZ-UHFFFAOYSA-N,4306436.0,"CID is 4306436,compound_name is N-cyclohexyl-2-methyl-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide,cid_paras is 4306436,Molecular_Weight is 320.5,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 320.15584919,Monoisotopic_Mass is 320.15584919,Topological_Polar_Surface_Area is 77.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 436.0,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",CHEMBL1575541,,
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N,3.3,AFEDHDLLXVXFNK-UHFFFAOYSA-N,,,CHEMBL1809067,,331689.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4,1.1,HQXYMUSPACPKSH-JHSBFPNCSA-N,,,CHEMBL1223955,,228450.0
+[C][N][Branch1][C][C][C][=N][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][=N][C][C][=Branch1][C][=O][O],CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2)nc(N(C)C)c1CC(=O)O,1.46,XEOSTBFUCNZKGS-UHFFFAOYSA-N,45270144.0,"This molecule has been used in trials studying the treatment of Asthma and Rhinitis, Allergic, Perennial.",CHEMBL551813,,
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CC)NC(=O)c1nnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.46,ZAEOSRJQGLBEGF-UHFFFAOYSA-N,,,CHEMBL1916261,,
+[N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][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(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,1.24,NHKVVDFZMRMNRB-XNIJJKJLSA-N,15571954.0,"cid is 15571954,compound_name is (2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol,cid_paras is 15571954,Molecular_Weight is 389.4,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 389.11577528,Monoisotopic_Mass is 389.11577528,Topological_Polar_Surface_Area is 165,""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",CHEMBL577458,,203019.0
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][C][=Branch1][=Branch2][=N][C][=Ring1][Branch1][C][Ring1][O][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cccnc3,0.7,XUYWNICQFANXQY-UHFFFAOYSA-N,100380.0,"CID is 100380,compound_name is 8-(3-Pyridyl)theophylline,cid_paras is 100380,Molecular_Weight is 257.25,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 257.09127461,Monoisotopic_Mass is 257.09127461,Topological_Polar_Surface_Area is 82.2,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 402.0,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",CHEMBL368473,,103075.0
+[C][O][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C@@H1][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,3.1,MTJFPNPDPMDLQJ-FCHUYYIVSA-N,,,CHEMBL2010846,,348059.0
+[C][O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O],COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O,0.13,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,,
+[C][N][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2,0.78,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][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][N][C],CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C,2.7,BBKGKXNPYBEWIO-UHFFFAOYSA-N,,,CHEMBL281066,,10432.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2],NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,0.22,IZCLZTYQBWLSOM-HDJSIYSDSA-N,,,CHEMBL2178385,,366882.0
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2,0.85,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][O][C][=C][C][=Branch2][Ring2][=Branch2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(c(n2)c3cnc4ccccn34)C(F)(F)F)N5CCN(CC5)C(=O)C,3.7,JSPJZRZQPACRSQ-UHFFFAOYSA-N,,,CHEMBL1809196,,331763.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4nccn4c3c5ccccc5,1.3,YNWTXEUYEFVUCD-UHFFFAOYSA-N,,,CHEMBL2035025,,352563.0
+[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,1.36,ONHAZCJPHPIFHW-ZDUSSCGKSA-N,11751490.0,"cid is 11751490,compound_name is (S)-6-(3-(3,5-difluorophenoxy)-5-(1-methoxypropan-2-yloxy)benzamido)nicotinic acid,cid_paras is 11751490,Molecular_Weight is 458.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 458.12894269,Monoisotopic_Mass is 458.12894269,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 646,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",CHEMBL1778373,,326596.0
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,1.37,OOIGDEFCNHECCO-WIOPSUGQSA-N,,,CHEMBL2179279,,367292.0
+[F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][S][C][O][C][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][C][C][Ring1][=Branch1],Fc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3,3.2,VTGZPWMFTWGIQB-UHFFFAOYSA-N,,,CHEMBL139088,,82750.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S],COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2,3.2,XEKZQVZQOZRWEJ-UHFFFAOYSA-N,,,CHEMBL1779013,,326775.0
+[C][S][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],CSCc1cc(nc(n1)c2ccccc2)N3CCOCC3,3.26,MLNZIJKKSLNUDK-UHFFFAOYSA-N,,,CHEMBL1299619,,
+[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=Branch1][#C][=N][C][=C][Branch1][Branch2][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][#N][N][C][=C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][=N][Ring1][#Branch2],CN(C)CCCNc1cc(nc2c(cnn12)C#N)n3ccc4ccc(NC(=O)C)cc34,1.62,LGAQZKSRZOPELW-UHFFFAOYSA-N,,,CHEMBL2062575,,355965.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][#C][C][C][=C][Branch1][O][N][C][C][N][C][C][C][C][Ring1][Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],CC(=O)Nc1ccc2ccn(c3cc(NCCN4CCCC4)n5ncc(C#N)c5n3)c2c1,2.24,VROBSOYWNQARKV-UHFFFAOYSA-N,,,CHEMBL2062574,,355964.0
+[Cl][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.59,GPRFWQGDRLPCOZ-HZPDHXFCSA-N,,,CHEMBL2163582,,364109.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,2.46,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,,
+[N][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1,3.8,KVTYWLATLSZWKO-UHFFFAOYSA-N,,,CHEMBL65119,,35027.0
+[C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch2][=C][C][=C][N][=C][Branch1][O][N][C][Branch1][Ring2][C][C][O][C][C][O][N][=C][Ring2][Ring1][Ring1][Ring1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F,1.5,JYYLVUFNAHSSFE-UHFFFAOYSA-N,16220188.0,"This molecule is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.",CHEMBL1090089,,216862.0
+[C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=N][N][C][=C][Ring2][Ring1][=Branch1],CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1,1.1,SHHNTNYQWYJYKN-UHFFFAOYSA-N,,,CHEMBL111660,,64908.0
+[C][C][#C][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][Ring1],CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4,3.6,FXVJITQJGQEANW-UHFFFAOYSA-N,,,CHEMBL2180015,,367683.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][C][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1][C][=C][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][#Branch1][Cl],Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C(=C5)Cl,3.12,ACHAGBFZZOHGJZ-UHFFFAOYSA-N,11599973.0,"cid is 11599973,compound_name is N-((5-chloro-6-oxo-1,6-dihydropyridin-3-yl)(4-fluorophenyl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide,cid_paras is 11599973,Molecular_Weight is 601.0,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 600.1915165,Monoisotopic_Mass is 600.1915165,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1010,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",CHEMBL540930,,196354.0
+[C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F,1.84,GSCUBJMYASAITB-UHFFFAOYSA-N,10477377.0,"cid is 10477377,compound_name is 2-(3-Formylamino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10477377,Molecular_Weight is 423.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 423.14059061,Monoisotopic_Mass is 423.14059061,Topological_Polar_Surface_Area is 95.6,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 753,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",CHEMBL66520,,36786.0
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(C)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,2.9,HXLFOHIDCPNVHE-UHFFFAOYSA-N,,,CHEMBL1809195,,331762.0
+[N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][#C],Nc1cccc2C(=O)N(Cc3cccc(Cl)c3)C(=O)c12,3.18,MBAXYDNQLXXKNL-UHFFFAOYSA-N,,,CHEMBL1574146,,305499.0
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3ccccc3,1.04,KZWJNCUHHASMNZ-LBPRGKRZSA-N,,,CHEMBL2079220,,
+[N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C],Nc1nc(Cl)nc(NCc2ccccc2)n1,2.26,XSDWOOUKAMFWTM-UHFFFAOYSA-N,,,CHEMBL1964629,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][C][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Branch1],COc1cccc(COCC(O)CN2CCC(CC2)C(=O)N)c1,-0.5,UFBGSYVEMPFLMM-UHFFFAOYSA-N,4797519.0,"cid is 4797519,compound_name is 1-[2-Hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperidine-4-carboxamide,cid_paras is 4797519,Molecular_Weight is 322.4,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 322.18925731,Monoisotopic_Mass is 322.18925731,Topological_Polar_Surface_Area is 85,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 359,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",CHEMBL1374798,,254627.0
+[O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][N][=Ring1][=Branch1],Oc1ccc(CCNCCCCCCOCCc2ccccc2)c3sc(O)nc13,2.21,ZMVSQESVVQLQPQ-UHFFFAOYSA-N,,,CHEMBL320714,,
+[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],COC[C@H](C)Oc1cc(Oc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,0.95,OAHXKGMOXATJDV-HNNXBMFYSA-N,,,CHEMBL1778365,,326588.0
+[Cl][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][N][C][Ring1][Ring2][=N][Ring1][O][N][Ring1][S][C][=Ring2][Ring1][Ring2],Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1,1.19,RDTAHMIMQLRAMR-UHFFFAOYSA-N,,,CHEMBL256963,,160830.0
+[N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=N)Nc1ccc(cc1)C(=O)Oc2ccccc2,-0.21,PXPIXLVXGYQMFM-UHFFFAOYSA-N,,,CHEMBL149324,,89759.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][C][=C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)C3=NN4C=CC(=O)N=C4C=C3c5ccccc5,0.2,KTGRXAXPOKGURD-UHFFFAOYSA-N,,,CHEMBL2035023,,352561.0
+[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2],CCOc1ccc(NC(=O)C)cc1,1.5,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,,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C(CC12CC3CC(CC(C3)C1)C2)Nc4ccc5[nH]ncc5c4,4.03,BIGMDHWABCUPQT-UHFFFAOYSA-N,,,CHEMBL492112,,
+[O][C][=Branch1][C][=O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC(=O)Cc1csc(n1)c2ccc(Cl)cc2,-0.22,APBSKHYXXKHJFK-UHFFFAOYSA-N,,,CHEMBL1909282,,
+[C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1],Cc1oc(cc1)c2ccc(cc2F)S(=O)(=O)N3CCC[C@H]3C(=O)N4CC[C@@H](N)C4,1.2,VNINLMKBPVLEPL-KDOFPFPSSA-N,,,CHEMBL519301,,
+[C][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][O],Cc1onc(c1)[C@H](O)[C@](C)(OCc2ccc(cc2)c3ccccc3)C(=O)NO,2.88,GFLUBJYGGPWVEV-FPOVZHCZSA-N,,,CHEMBL2012204,,
+[C][O][C][=C][C][=C][C][Branch1][O][O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][=C][Ring1][=C],COc1cccc(Oc2cncnc2O)c1,0.59,BBZIPONMDZDZAD-UHFFFAOYSA-N,,,CHEMBL8232,,
+[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2],CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,2.97,BXERIDNAQJVEFF-HNNXBMFYSA-N,,,CHEMBL2151324,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Branch1][C][Cl][C][=C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],OC(=O)c1cccc(c1)c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2,2.84,VEXQDRCYDJOVGB-UHFFFAOYSA-N,11503827.0,"cid is 11503827,compound_name is 3-[5-(1-Adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid,cid_paras is 11503827,Molecular_Weight is 475.0,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 474.1710204,Monoisotopic_Mass is 474.1710204,Topological_Polar_Surface_Area is 79.3,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 761,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",CHEMBL557697,,
+[N][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][N][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],Nc1nc(N)c(nc1Cl)C(=O)Nc2ccccn2,2.67,UIOINPHYMCOKNA-UHFFFAOYSA-N,,,CHEMBL181610,,106172.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,2.4,HUQJRYMLJBBEDO-UHFFFAOYSA-N,4908365.0,"CID is 4908365,compound_name is 1-[(5-chloro-1H-indol-2-yl)carbonyl]-4-methylpiperazine,cid_paras is 4908365,Molecular_Weight is 277.75,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 277.0981898,Monoisotopic_Mass is 277.0981898,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 344.0,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",CHEMBL129198,,76825.0
+[C][C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][#Branch1][P][C][C][=C][C][=C][Branch1][Ring2][C][=Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C@H1][Branch1][=C][C][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring2][#Branch2][=C][Ring2][Branch1][#C][C][C][=C][C][Branch1][C][Cl][=C][C][=Ring1][#Branch1],CCn1c(C)c(C(=O)O)c(c2cccc(c2)N3CCN(CC3)c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc7ccccc7)c(c5)S(=O)(=O)C(F)(F)F)cc4)c1c8ccc(Cl)cc8,4.2,WQCBFZDVUJBJNR-RRHRGVEJSA-N,,,CHEMBL2170837,,365504.0
+[C][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1],CC1CN(C1)C(=O)c2nnc3c(cccc3c2N)c4ncccn4,1.21,QFDFMEFCBWDRHN-UHFFFAOYSA-N,,,CHEMBL1631473,,
+[O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,3.75,FXSOVNSBVDXYOV-HNNXBMFYSA-N,11978451.0,"cid is 11978451,compound_name is (2R)-2-({5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-(4-fluorophenyl)ethan-1-ol,cid_paras is 11978451,Molecular_Weight is 388.8,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 388.1214651,Monoisotopic_Mass is 388.1214651,Topological_Polar_Surface_Area is 98.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 479,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",CHEMBL514257,,187129.0
+[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=Branch1][Ring2][=N][Ring1][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],C[C@H]1COCCN1c2cc(CS(=O)(=O)C)nc(n2)c3ccc4[nH]ccc4c3,2.38,XMHSFTLIAYTIQQ-ZDUSSCGKSA-N,,,CHEMBL2030446,,351721.0
+[C][O][C][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],COCCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1,3.07,GRMVXENVVBTWDY-UHFFFAOYSA-N,,,CHEMBL2088093,,358516.0
+[O][C][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch2][Ring1][=N][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][Cl],OCc1ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccccc4)C(=O)O)CC2)cc1Cl,0.8,VDHDXBKDWKOEOB-SANMLTNESA-N,,,CHEMBL272842,,
+[O][C][=Branch1][C][=O][C][N][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],OC(=O)CNCCNc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,1.94,LMSXXLMCKQJXQH-UHFFFAOYSA-N,,,CHEMBL550496,,
+[C][O][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][Branch2][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],COc1cc(ccc1C2CC2)N3CCN([C@H](C)C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.49,XJSVWCQEXZGLLO-SXSPYAJSSA-N,,,CHEMBL2172003,,365887.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CCNC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,1.47,NIKKNJOVUYAOTG-UHFFFAOYSA-N,15951509.0,"cid is 15951509,compound_name is N-ethyl-4-methyl-3-[6-(4-methyl-piperazin-1-yl)-4-oxo-4H-quinazolin-3-yl]benzamide,cid_paras is 15951509,Molecular_Weight is 405.5,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 405.21647512,Monoisotopic_Mass is 405.21647512,Topological_Polar_Surface_Area is 68.2,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 660,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",CHEMBL2031467,,352079.0
+[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(Nc1nc(cs1)c2ccccc2)c3cccnc3,3.62,ZSZBVMKJFQWIFV-UHFFFAOYSA-N,203433.0,"CID is 203433,compound_name is 3-Pyridinecarboxamide, N-(4-phenyl-2-thiazolyl)-,cid_paras is 203433,Molecular_Weight is 281.3,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 281.06228316,Monoisotopic_Mass is 281.06228316,Topological_Polar_Surface_Area is 83.1,""Unit"":""Ų"",Heavy_Atom_Count is 20,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",CHEMBL1489473,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][P],CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,3.4,IXOGWBZUTOHTBT-UHFFFAOYSA-N,,,CHEMBL325486,,69566.0
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F,3.0,UFJZVFBUUIBTHV-CYBMUJFWSA-N,,,CHEMBL2086687,,357938.0
+[N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N],Nc1nnc(Cc2ccc(Cl)cc2)s1,2.34,BFEQYHQYYNNVEL-UHFFFAOYSA-N,,,CHEMBL1566172,,
+[O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OC(=O)c1c(C#N)c2ccccc2n1Cc3ccc(Cl)c(Cl)c3,1.26,GZFVSBWRIHKSNM-UHFFFAOYSA-N,,,CHEMBL339670,,78967.0
+[O][C@@H1][Branch2][Ring2][Ring2][C][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45,2.32,HXHAEKRMZXMRER-NDEPHWFRSA-N,,,CHEMBL1947156,,344137.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN4CCOCC4)n2,2.43,XIXCDPUONOFFOT-UHFFFAOYSA-N,,,CHEMBL457888,,188174.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13,3.12,FFSHAZBWGKKFBM-MRVPVSSYSA-N,23519822.0,"cid is 23519822,compound_name is 2-[[2-amino-5-[[(2-fluorophenyl)methyl]thio]thiazolo[4,5-d]pyrimidin-7-yl]amino]-(2R)-1-propanol,cid_paras is 23519822,Molecular_Weight is 365.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 365.07803066,Monoisotopic_Mass is 365.07803066,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 410.0,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",CHEMBL232846,,147009.0
+[O][C][C][C@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OCC[C@]1(CCCNC1)c2ccc(Cl)c(Cl)c2,0.62,NFEQUCGNNCYRCD-ZDUSSCGKSA-N,15460400.0,"cid is 15460400,compound_name is 2-[3-(3,4-Dichlorophenyl)piperidin-3-yl]ethanol,cid_paras is 15460400,Molecular_Weight is 274.18,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 273.0687196,Monoisotopic_Mass is 273.0687196,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 252,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",CHEMBL2321992,,375965.0
+[C][=C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4,3.6,GQOOTJLFAHNWHQ-UHFFFAOYSA-N,,,CHEMBL183492,,108385.0
+[C][C@H1][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Branch2][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(cc2)C#N)c3ccc(F)cc3)C(C)(C)C,0.45,VTFOIOURAFZEDM-INIZCTEOSA-N,,,CHEMBL1916288,,
+[O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.98,UJDYUOWUTALBPP-VWLOTQADSA-N,,,CHEMBL2158841,,363429.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][N][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1,2.5,KZCPXMFKBLMRRN-UHFFFAOYSA-N,,,CHEMBL1270773,,232669.0
+[C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCC(=O)N(C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.23,MFQLVAIMTGXBSE-UHFFFAOYSA-N,,,CHEMBL2335885,,380323.0
+[C][C@@H1][C][N][Branch2][Ring1][=C][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C,2.89,WUECHLZWIPEXMU-MRXNPFEDSA-N,,,CHEMBL2086670,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][Ring2][Ring1][O],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2,2.52,SFQJTSXHVUPLIV-UHFFFAOYSA-N,,,CHEMBL477785,,181821.0
+[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],Nc1ccc2ccccc2n1,1.7,GCMNJUJAKQGROZ-UHFFFAOYSA-N,11379.0,This molecule is an aminoquinoline.,CHEMBL61236,,30464.0
+[C][C][C][C][N][C][C][=C][Branch1][C][O][N][N][=C][Branch1][=N][C][=C][Ring1][Branch1][N][=C][Ring1][#Branch2][C][Ring1][=N][=O][C][O][C][=C][C][=Ring1][Branch1],CCCCN1Cc2c(O)n3nc(cc3nc2C1=O)c4occc4,0.8,VTZIKJMBHSRBMV-UHFFFAOYSA-N,,,CHEMBL1455292,,275256.0
+[C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][#Branch1][=C][C][Ring2][Ring1][N][=O][C][Branch1][C][F][Branch1][C][F][F],CN1C=C(C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C(=CC1=O)C(F)(F)F,2.76,FLTAIVXWWOKLBO-CYBMUJFWSA-N,,,CHEMBL2207665,,370399.0
+[N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Nc1nc2ccc(cc2s1)c3cccc(O)c3,3.1,RHVQMWASYJPMIL-UHFFFAOYSA-N,,,CHEMBL1645108,,317978.0
+[C][C][#C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][=Branch2][=C][Ring1][P][C][Ring2][Ring1][#Branch2][=O][C][=C][N][=C][N][Ring1][Branch1][C],CC#CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C,3.61,QGIIIBPDCXUOKY-UHFFFAOYSA-N,,,CHEMBL2087848,,358387.0
+[C][C@@H1][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O],C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4,2.7,DKJNJGMFODPLQX-ZPMCFJSWSA-N,,,CHEMBL2172000,,365883.0
+[C][C][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N],Cc1nccc(c1Cl)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,2.0,CISUHHMWKWDMFJ-UHFFFAOYSA-N,,,CHEMBL1957460,,345613.0
+[O][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4,2.9,CZQHHVNHHHRRDU-UHFFFAOYSA-N,3973.0,"This molecule is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an autophagy inhibitor and a geroprotector. It is a member of chromones, a member of morpholines and an organochlorine compound.",CHEMBL98350,,
+[C][O][C][=N][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,0.2,LPHSTAIXRBFEFQ-UHFFFAOYSA-N,,,CHEMBL1916543,,
+[C][O][C][=C][C][=Branch2][Ring2][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#C][C][=Branch1][C][=O][O],COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)O,2.0,GTQPMBLLIWJEJZ-UHFFFAOYSA-N,,,CHEMBL301928,,25639.0
+[C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1c(c2cc(F)ccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-0.16,AQXNOXJAJOOFPU-UHFFFAOYSA-N,10407503.0,"cid is 10407503,compound_name is 2-[3-(4-Chlorophenyl)sulfonyl-5-fluoro-2-methylindol-1-yl]acetic acid,cid_paras is 10407503,Molecular_Weight is 381.8,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 381.0237849,Monoisotopic_Mass is 381.0237849,Topological_Polar_Surface_Area is 84.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 602,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",CHEMBL1917447,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc1,2.7,ORPLKVBNBJSMGV-UHFFFAOYSA-N,,,CHEMBL256348,,160222.0
+[C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P],CCC(C)(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3,1.97,KOUBAHNTPUBTSW-JYFHCDHNSA-N,,,CHEMBL2179282,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2],CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C#N)C(=O)C2,2.46,KGOUMVFYXYCYPF-OXQOHEQNSA-N,,,CHEMBL480208,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][Branch1][=Branch2][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][#C][Cl],NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl,0.37,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][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Cc1nc2ncnn2c(O)c1CCOC(=O)c3ccccc3F,0.99,DIYAIZWRVOIBCZ-UHFFFAOYSA-N,,,CHEMBL1904754,,
+[O][C@H1][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNS(=O)(=O)c1cccc(c1)C#N)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,3.42,RHDOFWFMSRHNFN-MRXNPFEDSA-N,,,CHEMBL2208422,,370602.0
+[O][=C][Branch1][=C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCCCCc1ccccc1)c2ccccc2,3.8,XFYLFLMGYOQLSS-UHFFFAOYSA-N,,,CHEMBL1727809,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N,0.08,OEGABHQAWDXQMV-NSHDSACASA-N,,,CHEMBL153370,,91500.0
+[N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],NC(=O)C1CCCCC1,0.9,PNZXMIKHJXIPEK-UHFFFAOYSA-N,14283.0,"CID is 14283,compound_name is Cyclohexanecarboxamide,cid_paras is 14283,Molecular_Weight is 127.18,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 127.099714038,Monoisotopic_Mass is 127.099714038,Topological_Polar_Surface_Area is 43.1,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 106.0,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",CHEMBL366975,,
+[C][N][Branch1][C][C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],CN(C)c1ncnc2nc[nH]c12,0.95,BVIAOQMSVZHOJM-UHFFFAOYSA-N,3134.0,This molecule is a tertiary amine that is adenine substituted at N-6 by geminal methyl groups. It is functionally related to an adenine.,CHEMBL407391,,162493.0
+[N][C][=N][O][N][=C][Ring1][Branch1][\C][=Branch1][Ring1][=N][\O][\N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],Nc1nonc1\C(=N\O)\Nc2ccc(F)c(Cl)c2,2.7,HGXSLPIXNPASGZ-UHFFFAOYSA-N,,,CHEMBL584991,,202472.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1ccc(cc1)S(=O)(=O)Nc2ccccn2,0.87,LKYSZEMWNWCNAM-UHFFFAOYSA-N,1087331.0,"CID is 1087331,compound_name is 4-Methoxy-N-pyridin-2-yl-benzenesulfonamide,cid_paras is 1087331,Molecular_Weight is 264.3,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 264.05686342,Monoisotopic_Mass is 264.05686342,Topological_Polar_Surface_Area is 76.7,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 345.0,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 >39.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1422545,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][S][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1],Cc1ccc(cc1)c2csc3ncnc(O)c23,2.59,JYFIHIWXQSVJIL-UHFFFAOYSA-N,,,CHEMBL1427554,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N],CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,3.0,IMYDUDGJIZQSHN-UHFFFAOYSA-N,,,CHEMBL1957361,,345581.0
+[C][O][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][O],COc1ccc(NC(=O)C=C)cc1,1.68,YMHDGRAROYGJLT-UHFFFAOYSA-N,,,CHEMBL2089383,,358862.0
+[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,2.3,GLYVZMPKAAPUCS-INIZCTEOSA-N,,,CHEMBL2331751,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.63,YGYJEYXHZXOPGM-OAHLLOKOSA-N,,,CHEMBL2207671,,370405.0
+[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN1CCC[C@H]1c2ccccn2,0.44,AQCRXZYYMOXFAN-JTQLQIEISA-N,212128.0,This molecule is an aralkylamine.,CHEMBL2068760,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=Ring1][#Branch2],Oc1ccc(cc1)c2oc3ccc(O)cc3n2,3.4,DPAMLAKLEWYMGF-UHFFFAOYSA-N,,,CHEMBL187392,,112498.0
+[C][C][C@H1][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5,2.72,IFSDAJWBUCMOAH-HNNXBMFYSA-N,11625818.0,"This molecule is an oral kinase inhibitor that is approved for use in combination with rituximab in relapsed or refractory chronic lymphocytic leukemia (CLL) and as monotherapy for relapsed follicular B cell, small lymphocytic lymphoma and indolent non-Hodgkin lymphoma. This molecule is associated with a high rate of serum enzyme elevations during therapy and has been reported to cause clinically apparent acute liver injury that can be severe and even fatal.",CHEMBL2216870,,
+[C][N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][Branch2][Ring1][=N][O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring2][Ring2][Ring2][Ring1][=Branch1],Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13,3.45,YABJJWZLRMPFSI-UHFFFAOYSA-N,11656518.0,This molecule is an aromatic ether.,CHEMBL558752,,
+[N][C][=N][C][=Branch1][Branch1][=N][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(ns1)c2ccccc2,2.2,OYAHSBDYBOBAAQ-UHFFFAOYSA-N,,,CHEMBL47633,,22687.0
+[N][\C][=Branch2][Ring1][=Branch1][=C][Branch1][Ring1][/C][#N][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][\S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],N\C(=C(/C#N)\c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2,3.4,JLOXTZFYJNCPIS-SQFISAMPSA-N,9549284.0,"This molecule is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound.",CHEMBL2218940,,
+[C][C][Branch1][#Branch2][N][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],CC(N(O)C(=O)N)c1cc2ccccc2s1,2.05,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,,
+[C][C][O][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Ring2][Ring1][C],Cc1onc(NC(=O)CSc2nc(C)cc(C)n2)c1,1.52,HZJYOKODVJEGCS-UHFFFAOYSA-N,677170.0,"CID is 677170,compound_name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide,cid_paras is 677170,Molecular_Weight is 278.33,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 278.08374688,Monoisotopic_Mass is 278.08374688,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 308.0,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",CHEMBL1490317,,
+[C][O][C][=C][Branch2][Branch1][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][#N],COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)N4CCCNC4=O)c5ccc(Cl)c(Cl)c5)C#N,3.0,CNNIPRDMDODXLC-XMMPIXPASA-N,,,CHEMBL128782,,
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=N][S][Ring1][Branch1][C][O][C][=C][C][=Ring1][Branch1],CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4,1.44,JHZNPXQNXMABTG-UHFFFAOYSA-N,,,CHEMBL515605,,178304.0
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=Ring1][#Branch2][C][Ring1][S][=O],CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O,-1.25,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][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][N],CN1C(=O)CC(C)(CCc2cccc(c2)c3ccccc3)N=C1N,2.03,CWIATWAMZSVNNY-UHFFFAOYSA-N,11638363.0,"cid is 11638363,compound_name is 2-amino-6-(2-biphenyl-3-yl-ethyl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one,cid_paras is 11638363,Molecular_Weight is 321.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 321.184112366,Monoisotopic_Mass is 321.184112366,Topological_Polar_Surface_Area is 58.7,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 483,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",CHEMBL239640,,150228.0
+[C][O][C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],COc1cc(ccc1Cc2cn(C)c3ccc(cc23)C(=O)NCCc4ccccc4)C(=O)NS(=O)(=O)c5ccccc5C,2.51,RWEGDXKLFXEPAN-UHFFFAOYSA-N,,,CHEMBL130873,,78654.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C,4.1,ZVPDNRVYHLRXLX-UHFFFAOYSA-N,1400.0,"CID is 1400,compound_name is 1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine,cid_paras is 1400,Molecular_Weight is 281.36,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 281.16404563,Monoisotopic_Mass is 281.16404563,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,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",CHEMBL306380,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4,3.1,DIBGTMXGHUALIU-UHFFFAOYSA-N,10411907.0,"cid is 10411907,compound_name is 6-{[1-(Carbamoylmethyl)piperidin-4-yl]oxy}-4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline,cid_paras is 10411907,Molecular_Weight is 459.9,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 459.1473455,Monoisotopic_Mass is 459.1473455,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 626,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",CHEMBL218677,,133862.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],NC(=O)c1ccc(Br)cc1,1.75,ZRWNRAJCPNLYAK-UHFFFAOYSA-N,,,CHEMBL339059,,
+[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],C1CCN(CC1)c2ncnc3[nH]cnc23,1.84,OXCZAXJFRBPQRP-UHFFFAOYSA-N,,,CHEMBL264666,,161705.0
+[C][C][O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],CCOc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,3.6,IOZZFCHJROZWLY-UHFFFAOYSA-N,,,CHEMBL2036595,,353011.0
+[C][C@H1][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][#C][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][S][Ring1][N],C[C@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3,2.03,RWIZIVMQIZHTSD-NRFANRHFSA-N,,,CHEMBL1770464,,
+[F][C][=C][C][=C][Branch2][Branch1][Branch2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring2][=Branch1],Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1,3.58,LYTCXQWSMLSBBT-SSEXGKCCSA-N,,,CHEMBL1939739,,342484.0
+[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,-0.92,QIVBCDIJIAJPQS-SECBINFHSA-N,9060.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL292303,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][S][C][C][C][O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring2][Ring1][N][=Ring2][Ring1][Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc12,4.05,NZCREMNPFKLVGX-UHFFFAOYSA-N,,,CHEMBL204887,,126969.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][O][C][Ring2][Ring2][Ring2][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6Cl)S(=O)(=O)C)c3C1=O,3.97,GBLUNAZCSSKSEV-UHFFFAOYSA-N,,,CHEMBL469007,,
+[C][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,1.57,DPTNZCSNVMOOAE-INIZCTEOSA-N,,,CHEMBL1934413,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cccs4)C3=O,1.52,KMAKOKCMJADPKV-UHFFFAOYSA-N,,,CHEMBL226855,,142071.0
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C@@H1][Branch1][C][F][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1,0.83,KCQSATGYEXNLEM-ZWKOTPCHSA-N,,,CHEMBL2165067,,364750.0
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],O=C(Nc1ccc(nc1)n2ccnc2)c3ccc(cc3)C#N,2.2,SARQAYXDOCYKSE-UHFFFAOYSA-N,35372055.0,"CID is 35372055,compound_name is 4-cyano-N-[6-(1H-imidazol-1-yl)pyridin-3-yl]benzamide,cid_paras is 35372055,Molecular_Weight is 289.29,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 289.09635999,Monoisotopic_Mass is 289.09635999,Topological_Polar_Surface_Area is 83.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 437.0,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",CHEMBL2017259,,
+[N][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1[nH]ncc1S(=O)(=O)c2ccccc2,1.1,PWCMYVJXHPBJNZ-UHFFFAOYSA-N,,,CHEMBL1571558,,304839.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2c3ccccc3,1.46,LXYSCROSLDLXCB-UHFFFAOYSA-N,,,CHEMBL1916279,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4,1.7,YXULRTVZRGHXHN-UHFFFAOYSA-N,,,CHEMBL2030442,,351716.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][P][O][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][N][=C][Ring2][Ring1][Ring2][Ring1][P],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CCC(F)(F)CC4)nc23,1.72,FFBXVMUCTAHDQI-PMXXHBEXSA-N,,,CHEMBL1933596,,
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][P],CCn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,3.75,STJCFOPXJIECBK-UHFFFAOYSA-N,,,CHEMBL325475,,69923.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F],CCS(=O)(=O)c1ccc(c2cc(Cl)ccc2OCC(=O)O)c(c1)C(F)(F)F,0.62,PZPVQKKTULQJKR-UHFFFAOYSA-N,,,CHEMBL1778647,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O],COc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O,2.77,VOPUEJLKUSXAOZ-VWLOTQADSA-N,,,CHEMBL2158775,,363379.0
+[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,2.36,HETJBEPGHHRWCC-UHFFFAOYSA-N,,,CHEMBL1683035,,
+[F][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],Fc1ccc2cn[nH]c2c1,2.3,CFMZDEQEVCDMRN-UHFFFAOYSA-N,,,CHEMBL247366,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34,2.4,WXRGFPHDRFQODR-ICLZECGLSA-N,56962336.0,This molecule is a N-glycosyl compound.,CHEMBL2169919,,365065.0
+[C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCC1(CCC(=O)NC1=O)c2ccc(N)cc2,0.6,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,,
+[O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl],OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,1.47,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][=N][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1],NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4cccc(F)c14,0.66,GROLIDJOEMLLED-UHFFFAOYSA-N,,,CHEMBL367556,,101857.0
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],Cc1ccc(cc1c2ccc(nc2)C(=O)NCC3CC3)C(=O)NC4CC4,3.36,FEFYXGFJVNPYLY-UHFFFAOYSA-N,,,CHEMBL1782167,,327356.0
+[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=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,3.17,WDQPAMHFFCXSNU-UHFFFAOYSA-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.",,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,
+[C][O][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],CO[C@@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,0.97,OPFCNFCPNQBDKS-DENIHFKCSA-N,,,CHEMBL2165061,,364745.0
+[O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][=C],Oc1cc(OCc2ccccc2)ccn1,1.69,DOVNUEPFPBWTSV-UHFFFAOYSA-N,3607724.0,"cid is 3607724,compound_name is 4-Benzyloxy-2-(1H)-pyridone,cid_paras is 3607724,Molecular_Weight is 201.22,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 201.078978594,Monoisotopic_Mass is 201.078978594,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 288,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 >30.2[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1475400,,280281.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1,2.6,QNIZBMDMEQUCHR-UHFFFAOYSA-N,6538980.0,"cid is 6538980,compound_name is 4,6-Bis anilino pyrimidine deriv. 10,cid_paras is 6538980,Molecular_Weight is 448.3,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 447.1228804,Monoisotopic_Mass is 447.1228804,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 496,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",CHEMBL322640,,58476.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4C[C@H](O)CO4,3.15,GOSZMIDOMHVHDD-AWEZNQCLSA-N,,,CHEMBL218573,,136180.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2,2.84,JVDOKQYTTYUYDV-UHFFFAOYSA-N,16722832.0,"This molecule is a member of the class of pyrimidines that is 5-methylpyrimidine-2,4-diamine in which the amino group at position 2 is substituted by a p-(4-methylpiperazin-1-yl)phenyl group, while that at position 4 is substituted by a m-(tert-butylsulfamoyl)phenyl group. A Janus kinase 2 (JAK2) inhibitor. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a sulfonamide, a member of pyrimidines, a N-alkylpiperazine, a N-arylpiperazine and a secondary amino compound.",CHEMBL1995703,,347495.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring1][P][O][C],COc1cc2ncnc(Nc3ccncc3)c2cc1OC,2.22,HJBJRPSIVVAUEY-UHFFFAOYSA-N,,,CHEMBL2333993,,
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N(c1ccccc1)c2[nH]nnc2c3ccccc3,3.37,ACLZPKMBZBHXJZ-UHFFFAOYSA-N,,,CHEMBL1345333,,
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5cnccc5s4,1.66,VSLVCMQLWKKHKL-HZPDHXFCSA-N,,,CHEMBL2070951,,357549.0
+[O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1ccc(CNCCc2ccccc2)cc1)c3ccc(O)c4NC(=O)Sc34,1.11,IYDIXGIHBUITOM-QHCPKHFHSA-N,,,CHEMBL1944695,,343186.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N],NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N,0.92,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,,
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],Fc1ccc(cc1)c2cn3ccccc3n2,3.1,PNOFVTHZVLYOFR-UHFFFAOYSA-N,,,CHEMBL1524763,,292873.0
+[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O],Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1N4C(=O)CCC4=O,1.0,YQSZNYLPVBOGPO-UHFFFAOYSA-N,11725479.0,"cid is 11725479,compound_name is 1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)pyrrolidine-2,5-dione,cid_paras is 11725479,Molecular_Weight is 351.3,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 351.10191948,Monoisotopic_Mass is 351.10191948,Topological_Polar_Surface_Area is 78.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 634,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",CHEMBL196444,,117375.0
+[O][=C][Branch2][Ring1][O][N][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N],O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N,3.82,BKUIZWILNWHFHD-UHFFFAOYSA-N,,,CHEMBL190270,,114040.0
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O],CN(C)c1cccc2c(cccc12)S(=O)(=O)N(C)CC(=O)O,-1.45,BRLJKBOXIVONAG-UHFFFAOYSA-N,,,CHEMBL1230668,,
+[C][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][O][C][Ring1][O][=O],Cc1cc(on1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O,1.99,DRXNKVLCADIDHI-LBPRGKRZSA-N,18438590.0,"cid is 18438590,compound_name is 3-[3-Fluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one,cid_paras is 18438590,Molecular_Weight is 343.31,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 343.10806749,Monoisotopic_Mass is 343.10806749,Topological_Polar_Surface_Area is 86.3,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0.0,Complexity is 498.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 1.0,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",CHEMBL233227,,146589.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],COc1ccnc(NC2CCN(CC2)C(=O)c3ccccc3)c1,2.06,ULYAVZFGXSQWBB-UHFFFAOYSA-N,,,CHEMBL112747,,66118.0
+[C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2],CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c2ccc(cc2)c3oc4ccccc4n3,3.4,YNFDIGJKJPNFFD-SJORKVTESA-N,,,CHEMBL1834184,,335474.0
+[N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@H1][Branch1][C][O][C][O][=C][Ring1][N],Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@H](O)CO)c3,1.94,IJDQETGUEUJVTB-OAHLLOKOSA-N,11632113.0,"cid is 11632113,compound_name is (R)-(5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl)(3-(2,3-dihydroxypropoxy)phenyl)methanone,cid_paras is 11632113,Molecular_Weight is 371.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 371.12813423,Monoisotopic_Mass is 371.12813423,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 490,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",CHEMBL205133,,124608.0
+[O][=C][C][=C][Branch2][Ring1][=N][N][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][N][Ring2][Ring1][Ring2][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1],O=C1C=C(N=C2N(Cc3cccc4ccccc34)C=CN12)N5CCOCC5,3.3,QWHPGKXSNCLNSL-UHFFFAOYSA-N,,,CHEMBL1957841,,345769.0
+[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][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCN(C)CC4,3.3,UEWRHTSERXIBRC-UHFFFAOYSA-N,,,CHEMBL300791,,29495.0
+[O][=C][N][C][C][C][NH1][C][=Branch1][#Branch1][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C1NCCc2[nH]c(cc12)c3ccncc3,1.49,DKXHSOUZPMHNIZ-UHFFFAOYSA-N,11715767.0,This molecule is a pyrrolopyridine.,CHEMBL225519,,
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,3.0,FBCOMGDKGBJAAS-UHFFFAOYSA-N,,,CHEMBL369311,,108363.0
+[C][O][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=N][C][C][=C][Branch1][=Branch2][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,2.74,MWULMTACIBZPGN-UHFFFAOYSA-N,,,CHEMBL214957,,133609.0
+[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][C][=Branch1][C][=O][N][Branch1][O][C][=N][C][=Ring1][#Branch1][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)c1ccnc2sc3C(=O)N(C=Nc3c12)c4ccccc4,2.34,ADOZDJQXPOGXEV-UHFFFAOYSA-N,,,CHEMBL224615,,140038.0
+[C][N][C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],CN1CCc2c(NC(=O)Cc3ccccc3)c4ccccc4nc12,2.8,VAIOARLOBOUMHD-UHFFFAOYSA-N,6611744.0,"cid is 6611744,compound_name is N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-phenylacetamide,cid_paras is 6611744,Molecular_Weight is 317.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 317.152812238,Monoisotopic_Mass is 317.152812238,Topological_Polar_Surface_Area is 45.2,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 448,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",CHEMBL287200,,
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][Ring1][Ring1][S],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC(C4CC4)C(F)(F)F)nc23,1.83,WCCXSIPIPFVPLO-JNCSJYHUSA-N,,,CHEMBL1933593,,
+[C][C][=C][NH1][C][Branch2][Ring1][C][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][\-Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][C][C][=Branch1][C][=O][O],Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O,1.2,JNDVEAXZWJIOKB-JYRVWZFOSA-N,5289418.0,"This molecule is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a fibroblast growth factor receptor antagonist. It is a monocarboxylic acid, a member of pyrroles and a member of oxindoles. It is functionally related to a 3-methyleneoxindole.",CHEMBL89363,,
+[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],COc1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,3.43,DILAVBXKBLNCME-UHFFFAOYSA-N,,,CHEMBL478828,,181757.0
+[C][C@H1][Branch2][Ring1][#Branch2][O][C][=N][C][=C][Branch1][C][Cl][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Oc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,1.82,WZPILCWIFRRMQR-QMMMGPOBSA-N,,,CHEMBL1650726,,318595.0
+[Cl][C][=C][N][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1],Clc1cnc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5,2.09,PVEBIFFVXUQSFZ-UHFFFAOYSA-N,,,CHEMBL563784,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=N][N][=N][NH1][Ring1][Branch1],Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1Cc4nnn[nH]4,3.25,IHWBEKKAAGZHBT-UHFFFAOYSA-N,,,CHEMBL1917422,,
+[C][C][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][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][Ring2][Ring1][C][=O][C][=Branch1][C][=O][O],CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O,-0.86,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,,
+[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][C],CN(C)CCOC(c1ccccc1)c2ccccc2C,1.47,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,,
+[C][C][Branch1][C][C][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][C][N][Branch1][Branch2][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],CC(C)c1noc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,3.1,FZVZKIUKIXHKNV-OAHLLOKOSA-N,,,CHEMBL2087084,,358087.0
+[C][C@@H1][Branch2][Ring2][=N][N][Branch1][S][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc2ccc(c(F)c2)C(F)(F)F)C3=Nc4ncccc4C(=O)N3c5ccc(Cl)cc5,2.9,CTEITUDGLRIHMG-GOSISDBHSA-N,,,CHEMBL1939560,,342396.0
+[C][C][O][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][Ring1][#Branch2][=C][Ring1][=C],CCOc1ccc2nc(NC(=O)CC)sc2c1,3.4,KLFQIGFTUVFWRQ-UHFFFAOYSA-N,3495982.0,"CID is 3495982,compound_name is N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide,cid_paras is 3495982,Molecular_Weight is 250.32,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 250.07759887,Monoisotopic_Mass is 250.07759887,Topological_Polar_Surface_Area is 79.5,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 275.0,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",CHEMBL583390,,
+[C][C][=C][N][Branch2][Ring2][#C][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Ring2][Ring1][P][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,-1.28,MKIYJEDSNQWWFD-INIZCTEOSA-N,,,CHEMBL2331742,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O],[O-][N+](=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2,2.5,PDSXUXCWTDUVSZ-UHFFFAOYSA-N,,,CHEMBL1164165,,223135.0
+[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2,2.7,HVLSCZSVTCNAQX-UHFFFAOYSA-N,2352168.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines.",CHEMBL199237,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1CCN(CC1)S(=O)(=O)c2ccc(cc2F)c3cnc(N)c(n3)C(=O)Nc4cccnc4,2.66,AFLCJXMOBVSHJB-UHFFFAOYSA-N,,,CHEMBL2177157,,366233.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],COc1ccccc1C2=COc3cc(O)ccc3C2=O,2.55,AHLHZSCENKUUSF-UHFFFAOYSA-N,5397276.0,This molecule is a member of isoflavones.,CHEMBL575073,,202095.0
+[C][N][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][=C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch1],Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1,1.06,MGAPVOBBWDUNPY-UHFFFAOYSA-N,,,CHEMBL2326472,,378372.0
+[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][=O],Fc1ccc(cc1F)N2C=CN=C(SCC(=O)NC3CCCC3)C2=O,2.0,QBXWKLRTAKMZIN-UHFFFAOYSA-N,,,CHEMBL1402150,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccccn3)C(=O)C(F)(F)F,1.91,UQFRBUDGHOGQRJ-UHFFFAOYSA-N,10459649.0,"cid is 10459649,compound_name is {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid pyridin-2-ylmethyl ester,cid_paras is 10459649,Molecular_Weight is 530.5,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 530.17770440,Monoisotopic_Mass is 530.17770440,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 957,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",CHEMBL113905,,66051.0
+[C][N][C][Branch1][#C][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][=C][Ring1][#C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],Cn1c(SCc2c(Cl)cccc2Cl)nnc1c3ccc4nonc4c3,3.35,YLCJOOXIGBWUFG-UHFFFAOYSA-N,,,CHEMBL1606366,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(cc1)C(=O)CS(=O)(=O)c2ccccc2,1.96,ZVVAUSXHYOKZSR-UHFFFAOYSA-N,,,CHEMBL238620,,151680.0
+[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][#C][Ring1][#Branch1],CN(C)CC\C=C\1/c2ccccc2Sc3ccc(Cl)cc13,3.42,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
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Clc1ccc(cc1)C2(CCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,3.2,SGNDVLKBECZULH-UHFFFAOYSA-N,,,CHEMBL2036738,,353080.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][C][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Nc13,2.75,RURRPCNSHIMRGD-SECBINFHSA-N,,,CHEMBL257027,,165235.0
+[C][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCN(C)Cc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,2.65,ZNKBTWMPGNYFEX-UHFFFAOYSA-N,,,CHEMBL2335882,,380320.0
+[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)c2ccc(O)cc2,0.56,BMUKKTUHUDJSNZ-UHFFFAOYSA-N,3783.0,This molecule is an alkylbenzene.,CHEMBL1197051,,
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2],CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(NC(=O)C)cc3,2.9,PTFCJKSVMIWRPR-UHFFFAOYSA-N,,,CHEMBL2010835,,348048.0
+[C][C@@H1][Branch2][Ring2][#C][C][C@@][Branch1][C][C][Branch2][Ring1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][N][Branch1][C][O][C][=O][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c3ncc(F)cn3,3.27,KPFZRWSNHNPUHB-SBUREZEXSA-N,,,CHEMBL1683446,,320753.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C@@H1][C@@H1][C][C@@H1][Branch1][Branch1][C][=C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][C],CN1CCN(CC1)c2ccc(Nc3ncc(F)c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)n3)cc2C,2.9,KSOVGRCOLZZTPF-QMKUDKLTSA-N,11569967.0,This molecule is an aurora kinase inhibitor.,CHEMBL1614709,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][P][C],Cc1ccc2c(c1)c(Sc3ccccc3)c(CC(=O)O)n2C,1.74,RFNMMSVHBUVLOM-UHFFFAOYSA-N,,,CHEMBL1420171,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring2][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][C][=C][Ring2][Ring1][Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CC(C4)NC(=O)C)ncc2F,2.76,TUCLZQAUTAVVBA-UHFFFAOYSA-N,,,CHEMBL476577,,181867.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N],NC(=O)c1cc2ccccc2nc1N,1.07,GXZOXGRLLFZVGF-UHFFFAOYSA-N,,,CHEMBL206956,,127683.0
+[O][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(N1CCNCC1)c2cc3ccccc3[nH]2,0.6,FIVCRRVYLAXYFC-UHFFFAOYSA-N,,,CHEMBL129660,,76866.0
+[N][#C][C][C][=C][NH1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring1][=C],N#CCc1c[nH]c2ccc(OCc3ccccc3)cc12,3.71,ADPRFNVFBYHCJQ-UHFFFAOYSA-N,,,CHEMBL1288718,,
+[C][N][Branch2][Ring1][#Branch2][C@@H1][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C@@H1][Ring1][S][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CN([C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.1,OWIXGPSLIFEOOY-AZUAARDMSA-N,,,CHEMBL2010852,,348065.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][Ring1][=C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H]3CCN(CCc4ccccc4)C[C@@H]23,2.47,HCSMRSHIIKPNAK-LSAVBLLPSA-N,11503417.0,"cid is 11503417,compound_name is NG5DD6UA5D,cid_paras is 11503417,Molecular_Weight is 454.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 454.33077660,Monoisotopic_Mass is 454.33077660,Topological_Polar_Surface_Area is 64.7,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 644,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",CHEMBL1950720,,344587.0
+[C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][P][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)N)C(=O)C(F)(F)F,1.05,YFKGOHSTGWLLKN-UHFFFAOYSA-N,,,CHEMBL428848,,3200.0
+[C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=N][C][Branch1][P][N][C][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][=N][NH1][Ring2][Ring1][=Branch1],Cc1cc(Nc2ccnc(NCc3onc(c3)C4CC4)n2)n[nH]1,2.5,KRVGQLWKOWWNIE-UHFFFAOYSA-N,24774912.0,"cid is 24774912,compound_name is 2-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine,cid_paras is 24774912,Molecular_Weight is 311.34,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 311.14945819,Monoisotopic_Mass is 311.14945819,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 394.0,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",CHEMBL2088108,,358531.0
+[C][O][C][=C][C][=C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2CCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.66,QOFAUIFSWFPIDC-UHFFFAOYSA-N,15983430.0,"cid is 15983430,compound_name is 6-[[[1-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one,cid_paras is 15983430,Molecular_Weight is 465.5,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 465.23760449,Monoisotopic_Mass is 465.23760449,Topological_Polar_Surface_Area is 96,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 715,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",CHEMBL1916537,,338830.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][O][Ring1][#Branch1],COc1cccc(c1)C(=O)NCCCOc2cccc3ccc(N)nc23,2.46,OJZKGRACKVPNSG-UHFFFAOYSA-N,,,CHEMBL184243,,110449.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O],Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(=O)O)cc3,3.24,LPGBXHWIQNZEJB-UHFFFAOYSA-N,,,CHEMBL2058533,,355463.0
+[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=N][C@@H1][Branch1][Branch1][C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][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][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][C][N][N][C][Ring2][Branch1][Branch2][=O][C@@H1][Branch1][C][C][C][C],CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC,-0.46,CLKOFPXJLQSYAH-ABRJDSQDSA-N,10909430.0,"This molecule is a homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. It has a role as an antibacterial agent and an antimicrobial agent. It is a homodetic cyclic peptide and a polypeptide.",CHEMBL1200558,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(=O)N,3.42,LIXBPKCPMMFCNP-NSHDSACASA-N,11596881.0,"cid is 11596881,compound_name is (S)-2-(((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)propanamide,cid_paras is 11596881,Molecular_Weight is 417.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 417.1367808,Monoisotopic_Mass is 417.1367808,Topological_Polar_Surface_Area is 93.4,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 559,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",CHEMBL207687,,127544.0
+[O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][\C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\C(=O)Nc3ccccc3,1.52,WZBNEZWCNKUOSM-VOTSOKGWSA-N,6450546.0,This molecule is an indolyl carboxylic acid.,CHEMBL44793,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cccnc3)C(=O)C(F)(F)F,2.84,DDCFYPCDGMUSGV-UHFFFAOYSA-N,,,CHEMBL324983,,66185.0
+[C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][S+1][Branch1][C][O-1][C][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+]([O-])CC)c(nc2ccccc12)c3ccccc3)c4ccccc4,3.45,XVTICRLZOUARHF-LCUARMQBSA-N,,,CHEMBL1682956,,
+[N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],Nc1n[nH]c2c(Cl)cccc12,1.7,HNISSRAYDSNHNN-UHFFFAOYSA-N,20135774.0,"cid is 20135774,compound_name is 7-chloro-1H-indazol-3-amine,cid_paras is 20135774,Molecular_Weight is 167.59,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 167.0250249,Monoisotopic_Mass is 167.0250249,Topological_Polar_Surface_Area is 54.7,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 153.0,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",CHEMBL1980161,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][=C][Ring1][P],NC(=O)c1cccc(OC2CCN(CC3CC3)CC2)c1,0.49,BHBYCNZQHBBGHS-UHFFFAOYSA-N,,,CHEMBL1256487,,230558.0
+[C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O],Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4ccc(Cl)cc4)ccc1OCC(=O)O,1.38,HEIDRJCIGVPEET-UHFFFAOYSA-N,,,CHEMBL1643196,,317244.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][S][C][C][C][C][C][Ring1][Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCC3)c(Cc4ccccc4C(F)(F)F)sc12,4.21,MNNQEJPFOUFJBU-UHFFFAOYSA-N,24825253.0,"cid is 24825253,compound_name is 5-(cyclopentylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825253,Molecular_Weight is 496.6,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 496.14660494,Monoisotopic_Mass is 496.14660494,Topological_Polar_Surface_Area is 94.2,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 729.0,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",CHEMBL383696,,127043.0
+[O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1cccc(F)c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.68,MANRLQSCJCTMOZ-VWLOTQADSA-N,,,CHEMBL2158840,,363428.0
+[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][C][=C][Ring1][#Branch1][N][Ring1][P][Ring1][#C][N][C][C][N][Branch1][#C][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C][Ring1][=C],CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4,0.47,PWNMXPDKBYZCOO-UHFFFAOYSA-N,65947.0,This molecule is a quinolone antibiotic and a fluoroquinolone antibiotic.,CHEMBL422648,,
+[C][N][Branch2][Ring1][S][C@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring1][P][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN([C@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,3.3,IFGKACWCWSTXBV-RTWAWAEBSA-N,,,CHEMBL2010844,,348057.0
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][#N],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3cc(nn3)C#N,0.8,CJSYBLMJOCNMCF-LBPRGKRZSA-N,,,CHEMBL175627,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.83,PNCOYZRWNSWTLL-UHFFFAOYSA-N,15981894.0,"cid is 15981894,compound_name is Methyl 3-oxo-4-[2-(4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate,cid_paras is 15981894,Molecular_Weight is 495.5,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 495.21178366,Monoisotopic_Mass is 495.21178366,Topological_Polar_Surface_Area is 122,""Unit"":""���²"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 806,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",CHEMBL1824034,,333941.0
+[Cl][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],Clc1ccc2OCOc2c1Nc3ccnc(Nc4ccccc4)n3,3.9,BPBBEBGGGQEHFN-UHFFFAOYSA-N,,,CHEMBL402934,,160024.0
+[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][=N],COc1cc(OC2CCN(C)CC2)c3c(Nc4c(Cl)ccc5OCOc45)ncnc3c1,2.98,VVKSFHCTJLSWTD-UHFFFAOYSA-N,,,CHEMBL214665,,134723.0
+[C][C][=C][C][Branch2][Ring1][P][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O],Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,2.41,IFWLWDBQOZCTFZ-QHCPKHFHSA-N,,,CHEMBL1643200,,317246.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O],Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2,3.8,ZZUBHVMHNVYXRR-UHFFFAOYSA-N,219100.0,This molecule is a substance that is being studied in the treatment of cancer. It belongs to the family of drugs called signal transduction inhibitors.,CHEMBL1957038,,
+[O][B][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],OB(O)c1ccccc1C=O,0.83,DGUWACLYDSWXRZ-UHFFFAOYSA-N,,,CHEMBL139725,,85065.0
+[O][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1],O=C(N1CC(=O)Nc2ccccc12)c3occc3,1.21,MHLBWXVMZIFVDJ-UHFFFAOYSA-N,,,CHEMBL1566034,,
+[O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][S][=Ring1][=Branch1],Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2ccc(F)cc2)c3sc(O)nc13,1.57,GGDDCZOIKBYOJT-UHFFFAOYSA-N,18779032.0,"cid is 18779032,compound_name is N-[2-[2-(4-fluorophenyl)ethoxy]ethyl]-3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propane-1-sulfonamide,cid_paras is 18779032,Molecular_Weight is 497.6,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 14,Exact_Mass is 497.14544151,Monoisotopic_Mass is 497.14544151,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 701.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL108249,,
+[C][C][N][Branch2][Branch1][=Branch1][C][C][C][N][Branch2][Ring2][#Branch2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)c(F)c(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.55,KAKJJTGEJYQYHN-MUUNZHRXSA-N,,,CHEMBL211175,,129850.0
+[C][C@@H1][C][N][Branch2][Ring2][=Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCC3CCN(CC3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,3.5,GRGQEEUXMIDNPJ-MRXNPFEDSA-N,,,CHEMBL2086668,,
+[O][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1],O=C1C=CN=C2C=CC=CN12,0.2,NYJWYCAHJRGKMI-UHFFFAOYSA-N,,,CHEMBL75200,,40996.0
+[O][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4ccc5OCC(=O)Nc5n4,0.11,VECMGBHRDUHGHR-PZJWPPBQSA-N,,,CHEMBL2164742,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],CNC(=O)c1ccc2C(=O)C=C(Nc2c1)c3cccnc3,1.01,RCSSNPHJHDEMOZ-UHFFFAOYSA-N,,,CHEMBL1645493,,
+[Cl][C][=N][NH1][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S],Clc1n[nH]c2cccc(Nc3ccnc(Nc4cc(cc(c4)N5CCOCC5)N6CCOCC6)n3)c12,2.78,ITPFTDUSDPSFON-UHFFFAOYSA-N,,,CHEMBL1270279,,232404.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][N],Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCCCC4)s3,2.82,MNODIKQCUVLSDW-UHFFFAOYSA-N,,,CHEMBL256117,,160894.0
+[C][O][C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][Ring1][Ring1][N][C][=N][C][C][=C][Branch1][=Branch2][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1cc(ccc1OC[C@H](OP(=O)(O)O)C2CC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,-0.04,YDTUJCNTIMWHPJ-NRFANRHFSA-N,44539266.0,"This molecule is under investigation in clinical trial NCT00909766 (Safety, Pharmacokinetics and Pharmacodynamics Study to Evaluate This molecule in Obese Subjects).",CHEMBL2147475,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][=Branch2],CCCC(=O)Nc1ccc(Cl)c(c1)c2oc3cccnc3n2,3.37,RBHNFGMGFJHNPX-UHFFFAOYSA-N,,,CHEMBL1609158,,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],O=C(Nc1cccc(c1)c2nnn[nH]2)c3cccc4[nH]cnc34,-0.05,OUXPKPPPOPWHCW-UHFFFAOYSA-N,,,CHEMBL2031556,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C],Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)S(=O)(=O)C,0.54,SYOJEOWVUQELIW-UHFFFAOYSA-N,,,CHEMBL1917431,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,0.06,SFZUWPLSLIVZMS-UHFFFAOYSA-N,10407275.0,"cid is 10407275,compound_name is 2-[3-(4-Chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid,cid_paras is 10407275,Molecular_Weight is 377.8,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 377.0488569,Monoisotopic_Mass is 377.0488569,Topological_Polar_Surface_Area is 84.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 597,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",CHEMBL1917446,,339125.0
+[C][C][C][Branch1][N][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCC1(CCCCN(C)C1)c2cccc(O)c2,0.8,JLICHNCFTLFZJN-UHFFFAOYSA-N,41049.0,This molecule is a member of azepanes.,CHEMBL314437,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(cc1)S(=O)(=O)NC2=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3,2.5,VJJIICSWTNWWPY-UHFFFAOYSA-N,,,CHEMBL303165,,36776.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2c3ccccc3Oc4ccccc24,-0.53,HXWWKCKINGLXEB-UHFFFAOYSA-N,,,CHEMBL2207603,,370366.0
+[O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][S][C][Branch1][C][O][=N][C][Ring2][Ring2][Ring1][=Ring1][=Branch1],Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2cccc(c2)C(F)(F)F)c3sc(O)nc13,2.62,QLRMBWSNYDHPIV-UHFFFAOYSA-N,,,CHEMBL321467,,
+[C][C][C][S][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][Ring1][#C][S][Ring2][Ring1][C],CCCSc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1,2.9,BVTLJYZGVOIQHN-UHFFFAOYSA-N,,,CHEMBL2059005,,355625.0
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc3NC(=O)Sc13,4.3,IAGWEZFSRRPOSS-GXTWGEPZSA-N,11857488.0,"cid is 11857488,compound_name is Thiazolo[4,5-d]pyriMidin-2(3H)-one, 7-[[(1R)-1-(hydroxyMethyl)-3-Methylbutyl]aMino]-5-[[(1S)-1-phenylethyl]thio]-,cid_paras is 11857488,Molecular_Weight is 404.6,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 404.13406837,Monoisotopic_Mass is 404.13406837,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 490,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",CHEMBL2349312,,382488.0
+[C][C][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4cccnc4,0.7,PQEMCBYJEDCWQJ-UHFFFAOYSA-N,,,CHEMBL1180237,,
+[C][O][C][=C][C][Branch2][Ring2][#Branch1][N][C][=C][C][=Branch2][Ring1][Branch2][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][N],COc1cc(Nc2cc(nc(N[C@@H](C)c3ncc(F)cn3)n2)N4CCOCC4)n[nH]1,2.18,QVRNOZLSUAECTA-NSHDSACASA-N,,,CHEMBL1650735,,318603.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1],NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c(F)c1,2.1,ZLTQSXAPKBXBCJ-PIIMJCKOSA-N,,,CHEMBL1224216,,228555.0
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(Cl)cc4,3.5,LOZXEVKVWUWSBV-UHFFFAOYSA-N,,,CHEMBL183293,,108368.0
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1ncccc1NCc2cccc(c2)c3cccnc3,3.0,NQSBHBFOOVYRNM-UHFFFAOYSA-N,11701820.0,"cid is 11701820,compound_name is N~3~-(3-Pyridin-3-Ylbenzyl)pyridine-2,3-Diamine,cid_paras is 11701820,Molecular_Weight is 276.34,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 276.137496527,Monoisotopic_Mass is 276.137496527,Topological_Polar_Surface_Area is 63.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 309,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",CHEMBL220346,,
+[Cl][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl],Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,3.57,OULRKKBJQGZFKL-HNNXBMFYSA-N,,,CHEMBL2036757,,353099.0
+[N][C][=N][N][=C][Branch1][S][C][C][S][C][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][S][Ring1][S],Nc1nnc(CCSCCc2nnc(N)s2)s1,-0.1,AOAQKDDVWLOZFV-UHFFFAOYSA-N,,,CHEMBL2177758,,366602.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][N][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][F][=N][Ring2][Ring1][S],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1,-0.05,RQGAXIDPYFPPMW-IBGZPJMESA-N,,,CHEMBL2030961,,351900.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][Ring2][Ring1][=Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)n2,2.39,YJXDXVFQDXTCIT-UHFFFAOYSA-N,,,CHEMBL477568,,
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch2][Ring1][C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring2][Ring1][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6)S(=O)(=O)C)c3C1=O,2.71,OOMGQPYWFVFEKS-UHFFFAOYSA-N,,,CHEMBL513533,,
+[C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCC(=O)NC(C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,2.98,IDMVTOZYZLLLTD-UHFFFAOYSA-N,,,CHEMBL2335892,,380330.0
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C,0.51,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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],COC(=O)CCCCCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,2.6,GMLYZTKKVRASPB-UHFFFAOYSA-N,10715582.0,"cid is 10715582,compound_name is 7-(9,10-Dioxo-9,10-dihydro-phenanthren-3-ylcarbamoyl)-heptanoic acid methyl ester,cid_paras is 10715582,Molecular_Weight is 393.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 393.15762283,Monoisotopic_Mass is 393.15762283,Topological_Polar_Surface_Area is 89.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 631,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",CHEMBL298384,,25873.0
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(F)cc3,3.6,HLJQVJJPGXGGCH-UHFFFAOYSA-N,5416658.0,"CID is 5416658,compound_name is 3-(4-fluorophenyl)-5,7-dihydroxy-4H-chromen-4-one,cid_paras is 5416658,Molecular_Weight is 272.23,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 272.04848693,Monoisotopic_Mass is 272.04848693,Topological_Polar_Surface_Area is 66.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 414.0,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",CHEMBL283334,,
+[C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(=O)Nc1cnc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,2.69,SYFFUKLBOFFLLY-UHFFFAOYSA-N,,,CHEMBL2062565,,355955.0
+[C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,0.44,RYDKHFBYSXPMIC-SFHVURJKSA-N,11539725.0,"cid is 11539725,compound_name is (S)-2-(4-chloro-2-((3-ethyl-4-(phenylsulfonyl)piperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11539725,Molecular_Weight is 453.0,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 452.1172708,Monoisotopic_Mass is 452.1172708,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 665,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",CHEMBL1689123,,
+[C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3,3.3,IXEHZMUOBBZTNR-UHFFFAOYSA-N,254320.0,"CID is 254320,compound_name is 2-[2-(1H-Benzimidazol-2-yl)ethyl]-1H-benzimidazole,cid_paras is 254320,Molecular_Weight is 262.31,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 262.121846464,Monoisotopic_Mass is 262.121846464,Topological_Polar_Surface_Area is 57.4,""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",CHEMBL48966,,
+[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,3.22,VNUFOKWSYSXHCN-LLVKDONJSA-N,11858153.0,"cid is 11858153,compound_name is 5-benzylsulfanyl-7-[[(2R)-1-hydroxybutan-2-yl]amino]-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one,cid_paras is 11858153,Molecular_Weight is 362.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 362.08711818,Monoisotopic_Mass is 362.08711818,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 423,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",CHEMBL2349334,,382510.0
+[O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCS(=O)(=O)C5)cc3,1.64,NMPAJDNRYQXHBH-XGCAABAXSA-N,,,CHEMBL1940316,,342781.0
+[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],COc1cc(cc(OC)c1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,2.54,PQICLQPXNSRWME-UHFFFAOYSA-N,,,CHEMBL186542,,110850.0
+[F][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S],Fc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4)c1,3.67,QVJDNWLZJIZKGA-UHFFFAOYSA-N,,,CHEMBL1824608,,334142.0
+[C][C@H1][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][=N][N][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)n(nc1C(F)(F)F)c3ccccc3)C(C)(C)C,2.35,XILJXRVCHJZZBR-INIZCTEOSA-N,,,CHEMBL1916284,,
+[N][C][=Branch1][C][=O][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][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13,-0.87,OBZJZDHRXBKKTJ-JTFADIMSSA-N,14978.0,This molecule is a nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has a role as a protein kinase inhibitor. It is functionally related to an adenosine.,CHEMBL101892,,57075.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch2],COc1ccc(Oc2ncccc2C(=O)NCc3ccccc3Cl)cc1,3.59,UFVAJULYYUROPZ-UHFFFAOYSA-N,,,CHEMBL188504,,113380.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccccc3F)c2cc1OC,2.81,UZANVGMPALOCQJ-UHFFFAOYSA-N,,,CHEMBL442591,,177280.0
+[C][C][Branch1][C][C][N][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2][C][C][=C],CC(C)NCCCOc1ccc(NC(=O)C)cc1CC=C,-0.01,LPFRIUKYXUNQKZ-UHFFFAOYSA-N,10493732.0,"cid is 10493732,compound_name is N-[3-Allyl-4-(3-isopropylamino-propoxy)-phenyl]-acetamide,cid_paras is 10493732,Molecular_Weight is 290.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 290.199428076,Monoisotopic_Mass is 290.199428076,Topological_Polar_Surface_Area is 50.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 318,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",CHEMBL133996,,80132.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Ring1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2F,3.01,XCPITERAYNQRGL-UHFFFAOYSA-N,,,CHEMBL515001,,181866.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring2][Ring2][O][C][=C][C][=Branch1][=C][=C][C][O][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=N][Ring2][Ring1][O],CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1,2.1,MASKQITXHVYVFL-UHFFFAOYSA-N,46916694.0,This molecule is under investigation in clinical trial NCT01513928 (A Study To Compare The Pharmacokinetics Of Different Formulations Of This molecule In Healthy Subjects).,CHEMBL2165615,,
+[C][=Branch2][Ring1][Branch2][=C][\C][=C][Branch1][O][N][=C][S][C][=C][N][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][C][=N][C][=N][Ring1][=Branch1],C(=C\c1c(nc2sccn12)c3ccccc3)/c4ccncn4,3.4,MRJKXXDKYLGLRQ-VOTSOKGWSA-N,,,CHEMBL505610,,186531.0
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C],CCOc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CC,3.27,FNOKXXCGURBTND-UHFFFAOYSA-N,724183.0,"CID is 724183,compound_name is 3-(4-Ethoxyphenyl)-2-ethylquinazolin-4-one,cid_paras is 724183,Molecular_Weight is 294.3,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 294.136827821,Monoisotopic_Mass is 294.136827821,Topological_Polar_Surface_Area is 41.9,""Unit"":""Ų"",Heavy_Atom_Count is 22,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",CHEMBL2360367,,
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][N][=C][C][=C][Ring1][#Branch1][O][C][C][C][S][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][C][C],CCCc1c(O)c(ccc1OCCCSc2ccc(CC(=O)O)cc2Cl)C(=O)CC,3.57,MMUPKVYIRSGJIV-UHFFFAOYSA-N,,,CHEMBL25710,,9762.0
+[C][C][=N][C][=Branch2][Ring2][S][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=NC(=C(NC1=O)c2ccc(CN3CCC(CC3)N4C(=O)Nc5ccccc45)cc2)c6ccccc6,3.9,JQURUANNPOVYFL-UHFFFAOYSA-N,,,CHEMBL572629,,200855.0
+[O][N][Branch1][Ring1][C][=O][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1],ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCC1,1.34,OGLLJVIOQHNPQC-UHFFFAOYSA-N,,,CHEMBL1784355,,328174.0
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][NH1][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],O=C(Nc1ccccn1)c2ccc3[nH]c(nc3c2)c4ccc(NC(=O)C56CC7CC(CC(C7)C5)C6)cc4,4.24,LUPHOOKVGNVAFT-UHFFFAOYSA-N,,,CHEMBL222659,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2,2.28,HRNLUBSXIHFDHP-UHFFFAOYSA-N,9865515.0,This molecule is a member of benzamides.,CHEMBL272980,,
+[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch2][Ring1][Ring1][C@@H1][C][C@@H1][Branch1][=Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][Ring1][#C][=N][Ring2][Ring1][=N],CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@@H]([C@@H](O)[C@H]5O)C(=O)N)c4n1,2.05,FCAKQNAVWYYTER-SSDGSGIASA-N,21696772.0,"cid is 21696772,compound_name is 2,3-Dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxamide,cid_paras is 21696772,Molecular_Weight is 469.6,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 469.18960892,Monoisotopic_Mass is 469.18960892,Topological_Polar_Surface_Area is 177,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 699.0,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",CHEMBL266922,,156371.0
+[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][N][C][=C][Branch1][P][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=N][Ring1][#C],COc1ccc2nc(C)cc(c2c1)n3cc(CN4CCN(CC4)C(=O)C)nn3,1.3,PPOJMXGNCHVKMT-UHFFFAOYSA-N,,,CHEMBL1241982,,
+[C][N][C][C][Branch1][=Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],C1NCC(CC=C1)c2ccc3ccccc3c2,1.64,APQGMQHBIOJWDO-UHFFFAOYSA-N,,,CHEMBL2322001,,375974.0
+[C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C(Cc1ccccc1)NCc2ccccc2,1.65,UPABQMWFWCMOFV-UHFFFAOYSA-N,65055.0,This molecule is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.,CHEMBL1618762,,
+[C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,0.05,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,,
+[O][C@@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],O[C@@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3,1.77,YNSKBMXZDCLQIV-HHHXNRCGSA-N,,,CHEMBL1796299,,329343.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][S][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccccc5F)ccc4C,2.75,ABNSJBVKFVKZEX-UHFFFAOYSA-N,,,CHEMBL2031229,,352012.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O],Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,3.06,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][N][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=N][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][C][=N][Ring2][Ring1][S],CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1,3.42,NDZHXVIMTDMQGZ-UHFFFAOYSA-N,,,CHEMBL2023117,,350757.0
+[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,2.8,IDWBEUKRUVDEJQ-UHFFFAOYSA-N,6539039.0,"cid is 6539039,compound_name is Imidazo[1,2-b]pyridazine deriv. 2c,cid_paras is 6539039,Molecular_Weight is 425.5,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 425.12700867,Monoisotopic_Mass is 425.12700867,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 639,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",CHEMBL457016,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4ccccc4,2.61,SKJAIFGOCYTZIP-UHFFFAOYSA-N,,,CHEMBL1917438,,
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)S(=O)(=O)C)N3CCOCC3)n1)c4cc(CO)ccc4C,2.9,IVWHSTCJCURGMH-UHFFFAOYSA-N,,,CHEMBL1762546,,324256.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][P][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,2.47,DDFRKODWAPYUPJ-UHFFFAOYSA-N,,,CHEMBL11098,,3169.0
+[C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],Cc1nocc1C(=O)Nc2ccc(c(N)n2)c3ccccc3OC(F)(F)F,3.7,LJBDZHNZGFGQNL-UHFFFAOYSA-N,,,CHEMBL2324355,,377217.0
+[C][C][Branch2][Branch1][#Branch1][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][Ring2][Ring2][#Branch1],CC1(COc2cc(ccc2NC(=O)CN3CCOCC3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6)COC1,2.2,ZNRCBKKFSNMJEK-UHFFFAOYSA-N,,,CHEMBL1669155,,319423.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Oc1ccc(cc1)c2nc3ccccc3nc2c4ccc(O)cc4,2.7,GQKHGBBXRWRNCP-UHFFFAOYSA-N,,,CHEMBL1782927,,
+[Cl][C][=C][N][=C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1cnc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,1.56,LHDMWLQERSCKIB-UHFFFAOYSA-N,,,CHEMBL562690,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][Ring1][N],Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC(=O)O)(CC3)CC4,1.6,OMVYFOALXOVXMF-UHFFFAOYSA-N,,,CHEMBL2178372,,366879.0
+[O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][S],Oc1ccc(C(=O)Cc2ccccc2)c(O)c1,3.09,VFQKAJVKZKHVPD-UHFFFAOYSA-N,,,CHEMBL1900501,,
+[C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1],C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5,3.65,MCRAHMXSTLFMGF-UHFFFAOYSA-N,,,CHEMBL1425658,,
+[N][C@@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1],N[C@@H]1CCCN(C1)c2c(\C=C\3/SC(=O)NC3=O)cccc2c4ccncc4,1.56,HPGYBULDKFXBFU-QJISPJEISA-N,,,CHEMBL2048873,,354989.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3cccnc3,3.11,XJXFROJLWMLVQH-UHFFFAOYSA-N,,,CHEMBL507803,,169612.0
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=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][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3Cc4ccccc4C3,3.3,XTABCTLROJIRLG-IOWSJCHKSA-N,,,CHEMBL2334381,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][O],OC(=O)c1ccc2cccc(O)c2n1,3.3,UHBIKXOBLZWFKM-UHFFFAOYSA-N,74079.0,This molecule is a member of quinolines.,CHEMBL1368601,,252906.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc(cc4)C(=O)N5CCOCC5,2.77,XMFPSQZAOMEYBN-UHFFFAOYSA-N,,,CHEMBL1223246,,228201.0
+[N][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1],Nc1[nH]nc2ccccc12,1.0,YDTDKKULPWTHRV-UHFFFAOYSA-N,13399.0,This molecule is a member of indazoles.,CHEMBL1331627,,243377.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][S][NH1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3,1.5,OVTPSSRHMPJRCX-UHFFFAOYSA-N,,,CHEMBL440405,,159753.0
+[C][C][C][C][C][S][C][=N][C][Branch1][C][O][=C][S][C][Branch1][C][N][=N][C][Ring1][=Branch1][=N][Ring1][O],CCCCCSc1nc(O)c2sc(N)nc2n1,2.86,IBZXBNSXCINDKB-UHFFFAOYSA-N,,,CHEMBL201799,,123808.0
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][#N],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3cnc(c3)C#N,1.51,NJYRINFVAYVNOI-ZDUSSCGKSA-N,10497540.0,"cid is 10497540,compound_name is N-[[(5S)-3-[4-(4-cyanoimidazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,cid_paras is 10497540,Molecular_Weight is 343.31,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 343.10806749,Monoisotopic_Mass is 343.10806749,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 579,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",CHEMBL426576,,
+[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][C][C][C][Ring1][Ring2],COc1ncccc1c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5,3.26,NRBRKRZMKXLHTR-UHFFFAOYSA-N,,,CHEMBL1783287,,327718.0
+[C][O][C][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,0.78,DXBACYJYMPQCGY-DAFXYXGESA-N,,,CHEMBL1934417,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccccc4)CC3,2.51,ITRKUDJHKGMANV-UHFFFAOYSA-N,,,CHEMBL254165,,160913.0
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc3nc(N)sc13,2.9,CTLHMCWJWNUSJJ-GFCCVEGCSA-N,,,CHEMBL2349309,,382485.0
+[C][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Ring1][Branch2],CCCC1=CC(=O)NC(=S)N1,0.7,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,,
+[O][=C][N][C][C][O][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],O=C1N2CCOC2=Nc3ccccc13,0.6,QBEBJBXQJGORQQ-UHFFFAOYSA-N,,,CHEMBL1417095,,
+[N][C][=Branch1][C][=O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1],NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.81,UUKWKUSGGZNXGA-UHFFFAOYSA-N,,,CHEMBL1437065,,
+[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,0.63,CYHLHUZPQKUJRA-UHFFFAOYSA-N,15174915.0,"cid is 15174915,compound_name is Acetamide, 2-[4-[[2-(2-hydroxy-3-phenoxypropyl)A,cid_paras is 15174915,Molecular_Weight is 360.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 12,Exact_Mass is 360.16852187,Monoisotopic_Mass is 360.16852187,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 382,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",CHEMBL49739,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Branch1],COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC4(C)CCC4,4.48,JUELOSCDPSWDKO-UHFFFAOYSA-N,,,CHEMBL1783264,,327696.0
+[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CCC1(C)CC(=O)NC1=O,0.23,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,,
+[N][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Branch1][Branch2][N][=C][Ring1][O][C][=Ring1][#C][C][C][=C][C][=Branch1][Branch1][=C][C][=Ring1][=Branch1][C][Branch1][C][N][C][C][C][Ring1][Branch1],NC(=O)c1ccn2c(c3ccccc3)c(nc2c1)c4ccc(cc4)C5(N)CCC5,2.0,JBTAEEKPONTXSL-UHFFFAOYSA-N,,,CHEMBL2035022,,352560.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][NH1][Ring1][Branch1],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,3.29,XHMYMTXQNURDOQ-UHFFFAOYSA-N,,,CHEMBL1223526,,228298.0
+[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],CC(C)N1CCN(Cc2cnc(c(F)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,1.6,VMQGBVQYFCUCDZ-UHFFFAOYSA-N,11590444.0,"cid is 11590444,compound_name is N-(2-aminophenyl)-4-(3-fluoro-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide,cid_paras is 11590444,Molecular_Weight is 447.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 447.24343876,Monoisotopic_Mass is 447.24343876,Topological_Polar_Surface_Area is 74.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 618,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",CHEMBL256998,,160432.0
+[C][N][Branch2][Ring1][S][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][P][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN([C@@H]1CCN(Cc2ccc(cn2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,2.1,BOSVYVGSGZEAPB-VQTJNVASSA-N,,,CHEMBL2010848,,348061.0
+[C][C][C][C][C][C][\N][=C][/C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][\-Ring2][Ring1][C][Ring1][#Branch1],CCCCCC\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13,0.98,WIXOVCHGCCZODL-DARPEHSRSA-N,,,CHEMBL53841,,28632.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,-1.1,ZYJPUMXJBDHSIF-NSHDSACASA-N,,,CHEMBL1222330,,
+[O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)CC(=O)N[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,1.18,ABSBPDLMQGHOJQ-QLJPJBMISA-N,,,CHEMBL1084327,,221684.0
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Nc1nc2ccccc2s1,2.0,UHGULLIUJBCTEF-UHFFFAOYSA-N,8706.0,"This molecule is an odorless gray to white powder. (NTP, 1992)",CHEMBL329785,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][=N][Ring2][Ring1][Ring1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NCCO)n2,2.09,CCYZUUUAWLVFFY-UHFFFAOYSA-N,,,CHEMBL487067,,170807.0
+[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][N][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][Ring1][P][=C][Ring2][Ring1][=Branch2],Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1,3.1,AZHXFKCTCUPFGL-UHFFFAOYSA-N,6539017.0,"cid is 6539017,compound_name is 2,4-Bisanilinopyrimidine deriv. 9,cid_paras is 6539017,Molecular_Weight is 373.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 373.10087411,Monoisotopic_Mass is 373.10087411,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 550,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",CHEMBL103355,,60056.0
+[C][C][O][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,1.69,BXNMTOQRYBFHNZ-UHFFFAOYSA-N,159603.0,This molecule is an imidazoquinoline.,CHEMBL383322,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],FC(F)(F)c1nnc2ccc(nn12)n3ccnc3,0.91,AOEDAVORSZWYLI-UHFFFAOYSA-N,713378.0,"CID is 713378,compound_name is 6-(1H-imidazol-1-yl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine,cid_paras is 713378,Molecular_Weight is 254.17,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 254.05277867,Monoisotopic_Mass is 254.05277867,Topological_Polar_Surface_Area is 60.9,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 311.0,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",CHEMBL1480954,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],CCOC(=O)c1ccc(CCN2CCN(CC2)c3ccc(C)nn3)cc1,2.58,OVAQFRBRJLIFFI-UHFFFAOYSA-N,,,CHEMBL1835908,,
+[C][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N],Cc1cc(ccn1)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,1.6,LKTSKFINPOYPKI-UHFFFAOYSA-N,,,CHEMBL1957381,,345602.0
+[C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][\C][=C][\C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cn1cnc(c2ccccc2)c1\C=C\c3ccnc(N)n3,2.61,ZOBMEONPYSLCBL-BQYQJAHWSA-N,,,CHEMBL526925,,186608.0
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][P],Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1,0.49,LKEWELOHCDVPMS-QHCPKHFHSA-N,,,CHEMBL606371,,207953.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC,3.22,ZWCBMLUUBWYSGZ-UHFFFAOYSA-N,,,CHEMBL482000,,177507.0
+[O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)c1cc(nc2ccccc12)c3ccccc3,-0.7,YTRMTPPVNRALON-UHFFFAOYSA-N,8593.0,This molecule is a member of quinolines.,CHEMBL348000,,
+[N][C@H1][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O],N[C@H]1CCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,1.89,NJYIOPRYGAGQCB-ISAHRAOESA-N,,,CHEMBL2048863,,354978.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,-0.34,KWDRPQHLCCZECW-UHFFFAOYSA-N,11531460.0,"cid is 11531460,compound_name is 4'-Chloro-3'-[[[(1-hydroxycycloheptyl)methyl]amino]carbonyl]-[1,1'-biphenyl]-2-carboxylic acid,cid_paras is 11531460,Molecular_Weight is 401.9,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 401.1393859,Monoisotopic_Mass is 401.1393859,Topological_Polar_Surface_Area is 86.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 547,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",CHEMBL564737,,
+[C][C][Branch1][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)N1CCN(CC1)C(=O)NCc2ccc(Cl)c(Cl)c2,2.75,RCZILFGHYKAFJM-UHFFFAOYSA-N,,,CHEMBL374023,,
+[C][C@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-0.26,TWYJYZNEFGIPER-LPHOPBHVSA-N,,,CHEMBL2179270,,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][Branch2][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P],COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3CO)c(OC)c1,1.37,YGOWOHYBSPRLKX-JGHKVMFLSA-N,,,CHEMBL459353,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][C][=C][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4cccn4c3c5ccccc5,2.5,QLMXZXJYKSBDBE-UHFFFAOYSA-N,,,CHEMBL2035024,,352562.0
+[N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=Branch1][C][=O][O],NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,0.39,SGDBTWWWUNNDEQ-UHFFFAOYSA-N,4053.0,"Tiny needles (from methanol). (NTP, 1992)",CHEMBL429405,,1024.0
+[C][C][Branch1][C][C][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][P],CC(C)Nc1nc(NCc2ccccc2)c3sccc3n1,3.9,ZVUXQIAPOAVHSE-UHFFFAOYSA-N,,,CHEMBL1890087,,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CNS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,2.03,LBUIUPMSHUKSPO-QFIPXVFZSA-N,,,CHEMBL1940307,,342772.0
+[C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=Branch2],Cc1ccc(Oc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)c2)c(C)n1,2.47,UEOZXMAOIHDDQE-UHFFFAOYSA-N,,,CHEMBL585367,,201927.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],CCOC(=O)c1ccc(COCC2CCN(CC2)c3ccc(C)nn3)cc1,2.68,YUKJENLWLQCSNO-UHFFFAOYSA-N,,,CHEMBL1835904,,
+[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)c3ccc(Cl)cc3Cl)cc1,2.54,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][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=C][Branch1][#Branch1][N][=C][Ring2][Ring1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1cc(Oc2ccnc(Nc3ccc(cc3)N4CCOCC4)c2)c(nc1C)c5ccccn5,2.59,IMQLUYVCVAGOQD-UHFFFAOYSA-N,,,CHEMBL575311,,202001.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2],CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4,1.41,MBMAQWYADJFPMU-QGZVFWFLSA-N,,,CHEMBL2207670,,370404.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][Cl][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][S][Ring1][=N],C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23,3.18,VZGXSEDNBVHRPN-KMLHOFEISA-N,,,CHEMBL1807856,,
+[N][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2[nH]ccc12,1.78,PEHVGBZKEYRQSX-UHFFFAOYSA-N,,,CHEMBL356894,,
+[F][C][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1],Fc1cc(Oc2ccc(cc2c3ccnnc3)C(F)(F)F)c(Cl)cc1S(=O)(=O)Nc4nncs4,1.15,ZAGGUCLXSCVDCK-UHFFFAOYSA-N,,,CHEMBL2324776,,377381.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc4ccccc4)c1,2.0,LWMPULARVSIYHV-CEQLMSFQSA-N,,,CHEMBL1257698,,231012.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=N][C][=C][Ring1][S][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N)ncc2F,2.7,IVFOGWLAPYXYJV-UHFFFAOYSA-N,,,CHEMBL509881,,170844.0
+[Cl][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Clc1ccc2[nH]ncc2c1,2.44,FVNCILPDWNBPLK-UHFFFAOYSA-N,,,CHEMBL246746,,153794.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,1.7,YHFMZBHLJMFAID-UHFFFAOYSA-N,,,CHEMBL129199,,76845.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,2.22,HBVXHJWHKVRGLG-RUYXUALKSA-N,,,CHEMBL1223954,,228449.0
+[N][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)C[S+]([O-])C(c1ccccc1)c2ccccc2,1.12,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][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][N][C][NH1][N][=C][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][Ring1][=N][C][=C][Ring2][Ring1][Branch2],CC(=O)Nc1ccc(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)cc1,3.03,DTQGUNBOAFMGGB-UHFFFAOYSA-N,11785059.0,"cid is 11785059,compound_name is N-(4-{[(4-phenoxy-1H-pyrazolo[4,3-c]pyridin-3-yl)amino]methyl}phenyl)acetamide,cid_paras is 11785059,Molecular_Weight is 373.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 373.15387487,Monoisotopic_Mass is 373.15387487,Topological_Polar_Surface_Area is 91.9,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 505,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",CHEMBL191553,,113236.0
+[N][C][=Branch1][C][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],NC(=N)N1CCc2ccccc2C1,-1.01,JWPGJSVJDAJRLW-UHFFFAOYSA-N,2966.0,"This molecule is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite.",CHEMBL169901,,
+[N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C][Ring1][Branch1][S][N][=C][Ring2][Ring1][C][O][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F],NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F,2.5,HXHAJRMTJXHJJZ-UHFFFAOYSA-N,9811611.0,"This molecule has been used in trials studying the treatment of Ovarian Cancer, Lung Neoplasms, Ovarian Neoplasms, Peritoneal Neoplasms, and Fallopian Tube Cancer, among others.",CHEMBL253969,,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=S(=O)(C1CCNCC1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6,1.1,IAWCCBHFNQNWSY-UHFFFAOYSA-N,,,CHEMBL2325710,,377870.0
+[C][C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],Cc1ccc2c(c(C)n(CC(=O)O)c2c1)c3ccnc4cc(Cl)ccc34,2.41,BBXFOTRWNRLFBT-UHFFFAOYSA-N,,,CHEMBL378094,,
+[C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][Ring2][Ring1][C],CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3,3.3,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][=C][C][=C][N][=C][Branch1][Branch1][N][C][C][N][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,0.88,PSPFQEBFYXJZEV-UHFFFAOYSA-N,9813758.0,This molecule is a quinoxaline derivative.,CHEMBL249697,,154958.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=Branch2][Ring1][O][=C][C][=Branch1][=Branch2][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C],CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C,2.8,KCAJXIDMCNPGHZ-UHFFFAOYSA-N,22049997.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether.",CHEMBL1088751,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc(Cl)cc1C(=O)Nc2ccccc2,2.9,KGYNGVVNFRUOOZ-UHFFFAOYSA-N,,,CHEMBL1892375,,336823.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@@H](O)[C@@H](O)C5,1.18,QZXVZHLMQIJVHV-KDURUIRLSA-N,,,CHEMBL373974,,136168.0
+[O][=C][N][Branch1][N][Se][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N([Se]c2ccccc12)c3ccccc3,3.31,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,,
+[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,1.31,ROIIFEUOHMKQCJ-UHFFFAOYSA-N,11983362.0,"cid is 11983362,compound_name is 1-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-7-methoxyquinolin-2(1H)-one,cid_paras is 11983362,Molecular_Weight is 450.5,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 450.22670545,Monoisotopic_Mass is 450.22670545,Topological_Polar_Surface_Area is 76.2,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 683,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",CHEMBL1916539,,338832.0
+[C][C][Branch1][C][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc2ccc(cn2)C(=O)O,1.6,RTMFZNZPHCZAFG-UHFFFAOYSA-N,,,CHEMBL381434,,117114.0
+[Cl][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4,3.31,OFMNKAGJQBBBLA-UHFFFAOYSA-N,4611851.0,"cid is 4611851,compound_name is 4-benzoyl-7-chloro-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one,cid_paras is 4611851,Molecular_Weight is 376.8,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 376.0978555,Monoisotopic_Mass is 376.0978555,Topological_Polar_Surface_Area is 49.4,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 542,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",CHEMBL1600099,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C4CC4)n3C(C)C)cc1,2.77,MNGXBJAUUYRGET-UHFFFAOYSA-N,,,CHEMBL507142,,170842.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,1.83,FIRFMWADFZBSPE-UHFFFAOYSA-N,,,CHEMBL1184124,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c3ccccc3,3.4,YUMYYTORLYHUFW-MSKIIMLESA-N,3505067.0,"cid is 3505067,compound_name is N-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide,cid_paras is 3505067,Molecular_Weight is 527.7,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 11,Exact_Mass is 527.24539246,Monoisotopic_Mass is 527.24539246,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 836,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 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL486232,,168633.0
+[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],O=C(CN1CCOCC1)Nc2c(cnn2c3ccccc3)C#N,0.5,NWPOVEYUWRUGSY-UHFFFAOYSA-N,,,CHEMBL1736763,,
+[C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=Branch1][=O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][P][C][Ring2][Ring1][#Branch1][=O],CC1=C(C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O)C4=C(C)C(=O)c5c(CCc6ccc(C)cc6)c(O)c(O)cc5C4=O,3.36,KPHBSOQOTONLSS-UHFFFAOYSA-N,,,CHEMBL1269076,,231928.0
+[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],CCN(CC)CC(=O)Nc1c(cnn1c2ccccc2)C#N,0.4,VYLWBNVICNQQLS-UHFFFAOYSA-N,,,CHEMBL1543041,,
+[C][C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Nc34)N5CCOCC5)c6sc7ccccc7c26)CC1,2.6,FKOYASIKYGJOEG-UHFFFAOYSA-N,,,CHEMBL1630140,,
+[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,3.3,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][C][Branch1][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C],CCCC(C)(COC(=O)N)COC(=O)NC(C)C,2.01,OFZCIYFFPZCNJE-UHFFFAOYSA-N,2576.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1233,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][N],CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,2.76,JWMBFLXRBZIVNF-IBGZPJMESA-N,11744314.0,"cid is 11744314,compound_name is N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide,cid_paras is 11744314,Molecular_Weight is 446.9,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 446.1608497,Monoisotopic_Mass is 446.1608497,Topological_Polar_Surface_Area is 91.3,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 615,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",CHEMBL2332935,,379168.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],[O-][N+](=O)c1ccc2[nH]ncc2c1,2.2,WSGURAYTCUVDQL-UHFFFAOYSA-N,,,CHEMBL165372,,
+[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],Cc1cc(C)cc(c1)c2[nH]c3ccccc3c2CCNCCCCc4ccncc4,3.3,DTLBVHBEDJEATA-UHFFFAOYSA-N,,,CHEMBL11009,,3265.0
+[C][O][C][Branch2][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][P][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O][O][C],COC(CN1C(=O)NC2=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3)C1=O)OC,1.56,PVGSMWXENOSYHZ-UHFFFAOYSA-N,10697956.0,"cid is 10697956,compound_name is 2-[(R)-3-(2,2-Dimethoxy-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10697956,Molecular_Weight is 552.5,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 10,Exact_Mass is 552.18318370,Monoisotopic_Mass is 552.18318370,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 1080,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",CHEMBL13902,,4886.0
+[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Cc1ccccc1)NCC(N2CCCCCC2)c3ccccc3,2.83,RHMLLIYDUFMDOX-UHFFFAOYSA-N,,,CHEMBL1209429,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1,3.1,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,,
+[O][C][=Branch1][C][=O][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccccc1C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.12,WCXUWQZNCRRRDD-SANMLTNESA-N,,,CHEMBL2158769,,363373.0
+[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)c1,0.72,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,,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3cccnc3,2.1,RMTHVVMPPIFDSQ-UHFFFAOYSA-N,,,CHEMBL1209509,,
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N,2.4,YOGWOSPRCUIBPH-UHFFFAOYSA-N,,,CHEMBL179877,,108411.0
+[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Nc1cccnc1)c2ccccc2,0.84,UFVHQLOWDFKPIU-UHFFFAOYSA-N,,,CHEMBL1438072,,
+[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][S][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][C][F],COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc(I)cc3)N2CCCF,2.3,HXWLAJVUJSVENX-MYBQVCMBSA-N,14930278.0,"cid is 14930278,compound_name is methyl (2S,3S)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate,cid_paras is 14930278,Molecular_Weight is 431.3,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 431.07575,Monoisotopic_Mass is 431.07575,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 414,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",CHEMBL318755,COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF,60745.0
+[C][O][C][C][O][C][=C][C][=N][C][=C][C][Branch1][P][N][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C],COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC,2.64,QGRWLEOULVUBBC-UHFFFAOYSA-N,,,CHEMBL433936,,90816.0
+[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][#C],CC(C)N1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,1.28,RLVHHMUTZQQOFZ-UHFFFAOYSA-N,11539751.0,"cid is 11539751,compound_name is N-(2-aminophenyl)-4-{3-cyano-5-[(4-isopropylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide,cid_paras is 11539751,Molecular_Weight is 454.6,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 454.24810960,Monoisotopic_Mass is 454.24810960,Topological_Polar_Surface_Area is 98.3,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 703,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",CHEMBL258177,,160008.0
+[O][=C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccccc4,1.02,SIQZBMCHNIQQOL-UHFFFAOYSA-N,15981323.0,"cid is 15981323,compound_name is 5-(Benzoylamino)-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 15981323,Molecular_Weight is 393.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 393.14370410,Monoisotopic_Mass is 393.14370410,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 557,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",CHEMBL2036747,,353089.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][Branch1][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][Branch1][C][C][Branch1][C][C][C],Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C,4.49,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,,
+[C][O][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch2][Ring1][#Branch2][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N],COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCCN4CCN(C)CC4)C(=O)N,1.2,YWVGLEXQTHLLMP-UHFFFAOYSA-N,,,CHEMBL481231,,177565.0
+[C][N][C][=N][C][=C][C][=Branch1][Branch2][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cn1cnc2cc(cnc12)C#Cc3ccccc3,3.5,GOZOOQBAFUIOQS-UHFFFAOYSA-N,,,CHEMBL1682807,,
+[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][N][Branch1][C][C][C][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3,1.98,UGAAPUDPSIDFJZ-QMMMGPOBSA-N,,,CHEMBL1650731,,318600.0
+[O][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=C1C2=Nc3ccccc3CN2c4ccccc14,2.71,VTMDQEHTVKDBHC-UHFFFAOYSA-N,,,CHEMBL2347762,,
+[C][C][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCNC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2,2.37,SQQPXGCSMFXZSY-UHFFFAOYSA-N,,,CHEMBL325870,,66091.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4,0.75,GKKYKABOCZBQRA-UHFFFAOYSA-N,,,CHEMBL2171050,,365619.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch1][=Ring1][Branch2],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=O)Nc13,2.48,JKQZCRKCTVGXSM-SSDOTTSWSA-N,,,CHEMBL403877,,165258.0
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1],COc1ccc(Cl)cc1NC(=O)Nc2cnccn2,3.63,HLEZAEWHAQFDAK-UHFFFAOYSA-N,3427828.0,"CID is 3427828,compound_name is 1-(5-Chloro-2-methoxyphenyl)-3-(2-pyrazinyl)urea,cid_paras is 3427828,Molecular_Weight is 278.69,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 278.0570533,Monoisotopic_Mass is 278.0570533,Topological_Polar_Surface_Area is 76.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,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,Solubility is 0.4[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1306071,,
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=C][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C],CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3c[nH]c(C)n3)CC2)c4ccc(cc4)C(=O)N(C)CC,2.11,VPSNPANVSANEOB-HHHXNRCGSA-N,,,CHEMBL1939750,,342495.0
+[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],Cc1ccc(NC(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1C(=O)Nc3cccnc3,2.83,JXHSZSYJVKFKDE-UHFFFAOYSA-N,,,CHEMBL475865,,178240.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1,-0.42,NNGZKLHXGWZBQW-FQEVSTJZSA-N,,,CHEMBL2030800,,
+[N][C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][P][\C][=Branch1][Ring1][=N][\O][\N][C][=C][Ring2][Ring1][=C],NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)\C(=N\O)\N)cc1,-0.85,ICQMZIWOQSJVFD-UHFFFAOYSA-N,,,CHEMBL560493,,196054.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CCS(=O)(=O)c1cccc(c1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-0.66,RBCQYGNISLBEGG-UHFFFAOYSA-N,,,CHEMBL1778629,,
+[C][C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCC(O)CC4,2.74,HGMSNMCROLQLSN-UHFFFAOYSA-N,,,CHEMBL481717,,177693.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][F][C][=Branch1][C][=O][N],CN1CCN(CC1)c2cc3c(Nc4ccc(F)cc4F)c(cnc3cc2F)C(=O)N,2.63,SOJLFDQBCPADMX-UHFFFAOYSA-N,,,CHEMBL481596,,177584.0
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][Ring2][C][Ring1][O][O][Ring1][#Branch2],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CN(CCO)CC(C5)O6,2.5,BNYVDZKAMFHMIE-UHFFFAOYSA-N,,,CHEMBL1809059,,331681.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3nn4ccccc4c3c5ccccc5,3.2,RIXXOXWVNANJOX-UHFFFAOYSA-N,,,CHEMBL2035020,,352558.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch2][Ring1][P][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring2][Ring1][#Branch2],CN(C)C(=O)N[C@@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,0.22,ZNKQZQCGGXGVRU-AGMAZQPASA-N,,,CHEMBL1223872,,
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4cccnc4)cc1,3.11,MDUKTARDGADIKR-UHFFFAOYSA-N,,,CHEMBL2335870,,380308.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],CCOC(=O)c1ccc(OCCC2CN(C2)c3ccc(C)nn3)cc1,3.22,FHUJXDJZMPSXPE-UHFFFAOYSA-N,,,CHEMBL1835903,,
+[O][C][C][C][N][Branch1][Branch1][C][C][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][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],OC1CCN(CC1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3,3.6,GNALBMXZWTYWAG-NRFANRHFSA-N,10574415.0,"cid is 10574415,compound_name is (S)-5-chloro-N-(1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-1H-indole-2-carboxamide,cid_paras is 10574415,Molecular_Weight is 425.9,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 425.1506193,Monoisotopic_Mass is 425.1506193,Topological_Polar_Surface_Area is 85.4,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 605,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",CHEMBL317410,,58036.0
+[C][=C][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],C=CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,3.0,NGMBEJKZRRVAGQ-UHFFFAOYSA-N,,,CHEMBL1669161,,319429.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cccc(n1)C#Cc2ccccc2,3.6,NEWKHUASLBMWRE-UHFFFAOYSA-N,3025961.0,This molecule is a methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It is a member of methylpyridines and an acetylenic compound. It is a conjugate base of a 2-methyl-6-(phenylethynyl)pyridinium(1+). It derives from a hydride of an acetylene.,CHEMBL66654,,34084.0
+[C][C][N][Branch2][Ring2][=C][C][C][C][N][Branch2][Ring2][C][C][C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.63,HGUBMNSXGREHNN-UHFFFAOYSA-N,,,CHEMBL1951907,,344943.0
+[C][C][C][=C][C][=C][C][C][=Branch2][Ring1][Ring2][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][P][=Ring1][=N][C][#N],CCc1cccc2c(cn(CC(=O)NCCOC)c12)C#N,1.95,CRKQPQAQTCSFTN-UHFFFAOYSA-N,655797.0,"CID is 655797,compound_name is 2-(3-Cyano-7-ethyl-indol-1-yl)-N-(2-methoxy-ethyl)-acetamide,cid_paras is 655797,Molecular_Weight is 285.34,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 285.147726857,Monoisotopic_Mass is 285.147726857,Topological_Polar_Surface_Area is 67,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 404.0,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",CHEMBL1560828,,
+[C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C],COc1cccc2sc(NC(=O)c3ccccc3)nc12,3.96,ZDBCPDBLXXFMOZ-UHFFFAOYSA-N,569599.0,"CID is 569599,compound_name is N-(4-Methoxy-2-benzothiazolyl)benzamide,cid_paras is 569599,Molecular_Weight is 284.3,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 284.0619488,Monoisotopic_Mass is 284.0619488,Topological_Polar_Surface_Area is 79.5,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 347.0,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",CHEMBL1868126,,
+[N][C][=N][C][=Branch1][=C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(nn1Cc2ccccc2)c3ccccc3,1.91,BMGQCYDKLFQJFJ-UHFFFAOYSA-N,15563286.0,"cid is 15563286,compound_name is 2-Benzyl-5-phenyl-1,2,4-triazol-3-amine,cid_paras is 15563286,Molecular_Weight is 250.30,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 250.121846464,Monoisotopic_Mass is 250.121846464,Topological_Polar_Surface_Area is 56.7,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 271,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",CHEMBL86276,,
+[C][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,1.24,SQZVBNXYWIJRNF-UHFFFAOYSA-N,15983549.0,"cid is 15983549,compound_name is 4-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxy-1,4-benzoxazin-3-one,cid_paras is 15983549,Molecular_Weight is 454.5,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 454.22162007,Monoisotopic_Mass is 454.22162007,Topological_Polar_Surface_Area is 85.4,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 646,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",CHEMBL1916534,,338827.0
+[C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)c1cc(O)nc2ccccc12)c3ccccc3,2.2,BRQMAAYTTNWYKP-UHFFFAOYSA-N,4400696.0,"CID is 4400696,compound_name is 2-hydroxy-N-(1-phenylethyl)-4-quinolinecarboxamide,cid_paras is 4400696,Molecular_Weight is 292.3,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 292.121177757,Monoisotopic_Mass is 292.121177757,Topological_Polar_Surface_Area is 58.2,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 466.0,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",CHEMBL1431736,,
+[C][O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],COc1ccnc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,2.23,DNEDXZCYNMEXKI-UHFFFAOYSA-N,,,CHEMBL1762533,,324243.0
+[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][F][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],Nc1nc(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CF)[C@@H](O)[C@H]4O,1.5,DZQYPUUPXBXYGL-IDTAVKCVSA-N,,,CHEMBL1807816,,
+[O][C][O][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Branch1][Ring2][N][=Ring1][O][C][C][=C][C][=C][C][=Ring1][=Branch1],Oc1oc(c2ccccc2)c(n1)c3ccccc3,3.42,LDPBTGBWTUWCBU-UHFFFAOYSA-N,,,CHEMBL1485846,,
+[C][O][C][=C][C][=C][Branch1][P][\C][=C][\C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/-Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4,3.8,BVZSXEHECAAMQQ-RGEXLXHISA-N,,,CHEMBL1557849,,301254.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][N][C][C][C][Branch1][Branch1][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],CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,3.99,GUGOEEXESWIERI-UHFFFAOYSA-N,5405.0,This molecule is a diarylmethane.,CHEMBL17157,,
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(F)c4,2.17,GTJMIQXXZXFGFE-NSHDSACASA-N,11951726.0,"cid is 11951726,compound_name is (S)-2-(3,4-difluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide,cid_paras is 11951726,Molecular_Weight is 388.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 388.11693871,Monoisotopic_Mass is 388.11693871,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 542,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",CHEMBL1287892,,234092.0
+[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCOCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,1.09,FMJYIEYLOQSTQE-IBGZPJMESA-N,,,CHEMBL1807821,,331257.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Cl],FC(F)(F)c1cccc(C(=O)N[C@H]([C@@H]2CCCCN2)c3ccccc3)c1Cl,2.61,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][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4[nH]3,3.83,WPVPAGJUOPBMCZ-UHFFFAOYSA-N,,,CHEMBL568011,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],FC(F)(F)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,2.4,QVMBVVATXDOAND-ZIAGYGMSSA-N,,,CHEMBL2070943,,357540.0
+[C][C][Branch1][C][C][N][C][=N][C][=Branch1][P][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][#N],CC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N,2.04,UKQNFXPDHXNYJB-UHFFFAOYSA-N,,,CHEMBL471579,,173424.0
+[O][=C][N][C][=C][C][=N][C][Branch2][Ring2][=Branch2][C][C][=C][C][Branch2][Ring1][=N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Ring2][Ring1][Branch2][=C][Branch1][=Branch2][C][=C][Ring2][Ring2][C][Ring2][Ring1][=C][C][C][=C][C][=C][C][=Ring1][=Branch1],O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5n[nH]c(n5)c6ccccn6)cc3)c(cc12)c7ccccc7,3.9,BTUWHHFNOHVCMQ-UHFFFAOYSA-N,11656753.0,"cid is 11656753,compound_name is Akt1 and Akt2-IN-1,cid_paras is 11656753,Molecular_Weight is 539.6,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 539.24335857,Monoisotopic_Mass is 539.24335857,Topological_Polar_Surface_Area is 99.7,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 892,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",CHEMBL507130,,178319.0
+[C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][Ring2],Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1,1.62,QINCZVSBLITNRD-UHFFFAOYSA-N,,,CHEMBL1221659,,
+[C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCNC1=Nc2ccccc2C(=NC1c3cccs3)c4ccccc4,3.98,SVPTVRYTBHHYIF-UHFFFAOYSA-N,,,CHEMBL480370,,178154.0
+[C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Cc1ccc(c(C)c1)c2nnc(O)c3ccccc23,3.41,VPXCBMLQCAPFLY-UHFFFAOYSA-N,890907.0,This molecule is a ring assembly and a member of pyridazines.,CHEMBL1702519,,
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,2.12,GHDIYQHGVKVLJX-RTBURBONSA-N,,,CHEMBL2070936,,357533.0
+[C][C][=N][C][=Branch1][S][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1nc(nc(N2CCCC2)c1Cl)c3ccccn3,3.2,FWOAPYAUZBQNHD-UHFFFAOYSA-N,2740171.0,"CID is 2740171,compound_name is 5-Chloro-4-methyl-2-pyridin-2-yl-6-pyrrolidin-1-ylpyrimidine,cid_paras is 2740171,Molecular_Weight is 274.75,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 274.0985242,Monoisotopic_Mass is 274.0985242,Topological_Polar_Surface_Area is 41.9,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 295.0,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",CHEMBL474102,,
+[C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C[C@@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,3.3,RCUDMUZVZCVJCO-CYBMUJFWSA-N,,,CHEMBL2325742,,377901.0
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],COc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,4.39,FVGVYAMTXQUAFY-UHFFFAOYSA-N,,,CHEMBL340983,,
+[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc3ccccc3,0.7,AFHZNYOZSHABDK-CALCHBBNSA-N,11604412.0,"cid is 11604412,compound_name is 2-(4-chloro-2-(((3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11604412,Molecular_Weight is 430.9,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 430.1659350,Monoisotopic_Mass is 430.1659350,Topological_Polar_Surface_Area is 70.1,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 572,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",CHEMBL1689125,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)C(=O)N(CCCN)CC2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4,1.47,IFEVGTALMPLYKA-UHFFFAOYSA-N,,,CHEMBL254192,,157891.0
+[O][=C][Branch1][Branch1][N][C][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3C2,1.91,QOUJDAITQNPNTN-IAGOWNOFSA-N,,,CHEMBL2164674,,364633.0
+[C][O][C][C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#C][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][O][C],COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC,3.35,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][N][Branch1][C][C][C][\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@H1][C][C][O][C][Ring1][Branch1],CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4,3.7,ULXXDDBFHOBEHA-CWDCEQMOSA-N,10184653.0,This molecule is a tyrosine kinase receptor inhibitor that is used in the therapy of selected forms of metastatic non-small cell lung cancer. This molecule is associated with transient elevations in serum aminotransferase levels during therapy and has been reported to cause clinically apparent acute liver injury and rare instances of death.,CHEMBL1173655,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C,0.77,ORLJFZJKOXJMPA-XKGZKEIXSA-N,,,CHEMBL1950858,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],CCOC(=O)c1ccc(OCC2CCN(C2)c3ccc(C)nn3)cc1,3.44,QWNZOTGBVZQKIF-UHFFFAOYSA-N,,,CHEMBL1835909,,
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=C][C][=C][O][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,-0.18,VFNZJTWWZVYTGA-FQEVSTJZSA-N,,,CHEMBL2031169,,351998.0
+[O].[O].[O].[C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Ring1][#Branch2][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][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][=Branch2][Ring1][Branch1][=C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][Ring2][Ring2][#Branch2][=O][C][Ring2][Ring1][#C][Branch1][C][C][C][C],O.O.O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,3.4,XCDIRYDKECHIPE-QHEQPUDQSA-N,148123.0,"This molecule is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous.",CHEMBL3545252,,441642.0
+[O-1][S+1][Branch2][Ring2][C][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[O-][S+](CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)c4ccccc4,-0.51,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][=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,2.81,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,,
+[C][O][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],COc1ccc(C)c(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,3.18,RIXPLQXGEZCOTA-UHFFFAOYSA-N,,,CHEMBL1762527,,324237.0
+[Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],Clc1ccc(CN(Cc2ccc(Cl)cc2)c3nn[nH]n3)cc1,2.74,UOUXILZUBDIWQU-UHFFFAOYSA-N,,,CHEMBL186174,,
+[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],Cc1c(F)ccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,2.23,VAJPAWXFYKFUMH-UHFFFAOYSA-N,10473927.0,"cid is 10473927,compound_name is 2-[3-(4-Chlorophenyl)sulfanyl-5-fluoro-2,4-dimethylindol-1-yl]acetic acid,cid_paras is 10473927,Molecular_Weight is 363.8,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 363.0496058,Monoisotopic_Mass is 363.0496058,Topological_Polar_Surface_Area is 67.5,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 460,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",CHEMBL1917427,,339117.0
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,2.94,BUHNODQEWUMKMH-UHFFFAOYSA-N,,,CHEMBL1762530,,324240.0
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2,0.47,HIZRLSVFOGIWPQ-UHFFFAOYSA-N,,,CHEMBL287961,,
+[C][C][C][C][S][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][P][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][F][C][Ring1][#C][=N][Ring2][Ring1][Ring2],CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1,3.0,MGZYECCDJBJINR-UHFFFAOYSA-N,,,CHEMBL478240,,
+[C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][N][C][C][O][C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],COc1ccc(cc1CNCCO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,1.31,LMXFTHGDSOBFJQ-KDURUIRLSA-N,,,CHEMBL2336327,,380459.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)c1cc2ccccc2n1Cc3ccccc3,0.78,DMMXSSBHARRUHS-UHFFFAOYSA-N,,,CHEMBL336399,,78932.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][S][C][O][C][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][C][C][Ring1][=Branch1],COc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3,3.1,XMAPNFVXGZVZLY-UHFFFAOYSA-N,,,CHEMBL108200,,64195.0
+[N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,2.39,UYLSKNZAXKMXKJ-UHFFFAOYSA-N,10582477.0,"cid is 10582477,compound_name is 3-Amino-phenanthrene-9,10-dione,cid_paras is 10582477,Molecular_Weight is 223.23,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 223.063328530,Monoisotopic_Mass is 223.063328530,Topological_Polar_Surface_Area is 60.2,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 352,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",CHEMBL51880,,25354.0
+[C][C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][O][N][=Ring2][Ring1][Branch1],Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1,2.92,ITMSGQSFXHYWNM-UHFFFAOYSA-N,,,CHEMBL2088091,,358514.0
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][N][C][=Branch1][Branch1][=N][C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][O][C],COc1ccc(CCN2CNC(=NC2)SCc3ccc(Cl)cc3)cc1OC,2.41,JRZNGLZDQHVIOO-UHFFFAOYSA-N,,,CHEMBL1213376,,226817.0
+[Cl][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][Cl],Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1Cl,4.26,XJDNAMFCUOWNRL-FQEVSTJZSA-N,11510932.0,"cid is 11510932,compound_name is 1-{[(3R)-1-Benzylpiperidin-3-yl]methyl}-N-(3,4-dichlorophenyl)piperazine-4-carboxamide,cid_paras is 11510932,Molecular_Weight is 461.4,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 460.1796670,Monoisotopic_Mass is 460.1796670,Topological_Polar_Surface_Area is 38.8,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 566,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",CHEMBL2036753,,353095.0
+[C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=N][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)Nc1nc(ns1)c2ccccc2,2.8,XIYDDBUZDPBBLE-UHFFFAOYSA-N,,,CHEMBL1362574,,
+[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][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-],1.15,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,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][S][NH1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],NS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3,1.95,REIWJOYRVJTUSV-UHFFFAOYSA-N,,,CHEMBL257830,,159777.0
+[O][C@@H1][Branch2][Ring1][Branch2][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,2.2,PEVWKBRNDRRBCW-SFHVURJKSA-N,,,CHEMBL1807829,,331265.0
+[C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][=Branch1][C][=O][O],C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,-0.7,TZFNLOMSOLWIDK-JTQLQIEISA-N,34359.0,"These molecules is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. 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 member of hydrazines, a monocarboxylic acid and a member of catechols.",CHEMBL1201236,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],CC(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O,-1.41,KVULPJIQOUYTAM-UHFFFAOYSA-N,11682247.0,"cid is 11682247,compound_name is 2-[4-Acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid,cid_paras is 11682247,Molecular_Weight is 372.8,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 372.0876847,Monoisotopic_Mass is 372.0876847,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 524,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",CHEMBL1917457,,
+[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],COC[C@H](C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.41,RRKOUBJQZMTEAU-HNNXBMFYSA-N,,,CHEMBL1778372,,326595.0
+[C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=N],CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,2.05,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][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1],Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(n1)N3CCOCC3,1.8,DTVPQOMQZGSJRP-UHFFFAOYSA-N,,,CHEMBL1343931,,
+[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][S][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2][C][=Branch1][C][=O][O],COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,-0.82,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,,
+[O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4)CC2,1.9,BATQCPTUBUKUDO-VWLOTQADSA-N,,,CHEMBL2158778,,363382.0
+[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3OC)c2c1,3.9,FCOCYTOIHCBAPZ-UHFFFAOYSA-N,,,CHEMBL2097971,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccn4,3.28,HYHLRMXRROJIRV-UHFFFAOYSA-N,,,CHEMBL1946016,,343743.0
+[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][=O][=Branch1][C][=O][C][C][=C][Ring1][O],CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1,1.2,ALOBUEHUHMBRLE-UHFFFAOYSA-N,60753.0,This molecule is an organic amino compound and a member of benzenes.,CHEMBL533,,
+[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.7,RCUDMUZVZCVJCO-UHFFFAOYSA-N,,,CHEMBL2325997,,378083.0
+[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][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5,3.2,UJVLDDZCTMKXJK-WNHSNXHDSA-N,13789.0,This molecule is a steroid lactone.,CHEMBL1463345,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],Cc1ccc2c(c1)c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O,1.85,FFCUWXVMSDAPAN-UHFFFAOYSA-N,10405318.0,"cid is 10405318,compound_name is 2-[3-(3-Chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid,cid_paras is 10405318,Molecular_Weight is 345.8,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 345.0590276,Monoisotopic_Mass is 345.0590276,Topological_Polar_Surface_Area is 67.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 435,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",CHEMBL1917441,,339121.0
+[C][O][C][=C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][=N][C][Ring1][O][=C][Ring1][#C],COc1ccc2c(C)nc(NC(=N)N)nc2c1,-0.51,ZJBMSSBTCGJZEE-UHFFFAOYSA-N,,,CHEMBL581893,,206390.0
+[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4,3.91,BIAVGWDGIJKWRM-FQEVSTJZSA-N,,,CHEMBL10188,,2517.0
+[F][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][Branch2],Fc1ccc(CNc2ncc(Br)c(Nc3cc([nH]n3)C4CC4)n2)cc1,4.28,SDNIEOMSMZTJNX-UHFFFAOYSA-N,,,CHEMBL517943,,187103.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],OC(=O)COc1ccc(cc1c2ccc(Cl)cc2)C(F)(F)F,0.9,DIPRPJOBKLUDNB-UHFFFAOYSA-N,,,CHEMBL1778624,,
+[C][O][C][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=N][N][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2],COCCCc1cc(Nc2ccnc(NCc3onc(C)c3)n2)n[nH]1,2.04,QSABFBQRTHXLQJ-UHFFFAOYSA-N,,,CHEMBL2088099,,358522.0
+[C][C][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)(C(=O)c1ccccc1)c2ccccc2,2.92,DIVXVZXROTWKIH-UHFFFAOYSA-N,,,CHEMBL2137932,,
+[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)(Cn2cncn2)c3ccc(F)cc3F,1.7,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,,
+[Cl][C][=C][C][=C][Branch2][Ring2][=C][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring2][Ring1][P][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc(cc4)C5=NOC(=O)N5)cc1Cl,2.24,QAXGZLPJWOSHHV-UHFFFAOYSA-N,,,CHEMBL2171025,,365594.0
+[C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],COc1cc(CO)cc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,3.0,LGYDLRSRBICQTP-UHFFFAOYSA-N,,,CHEMBL1762529,,324239.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.46,ZHZJHDVPDAOZPP-UHFFFAOYSA-N,,,CHEMBL1916273,,
+[C][N][C][C][C][C@H1][Ring1][Branch1][C][C][N][C][C][C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=N][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],CN1CCC[C@H]1CCN2CCCc3cc(NC(=N)c4cccs4)ccc23,0.37,KEMKYEAYSRVURD-SFHVURJKSA-N,,,CHEMBL1956112,,345185.0
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][Branch2][Ring1][#Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][N][N][C][=Branch1][C][=O][C],COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,1.12,IAKHMKGGTNLKSZ-UHFFFAOYSA-N,2833.0,"This molecule is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.",CHEMBL87,,
+[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][Ring2][Ring1][Branch2],Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)s1,2.39,RLHOWHVHHMGIKE-VQFNDLOPSA-N,,,CHEMBL1223815,,228401.0
+[O][B][N][Branch1][S][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1],OB1N(C(=Nc2ccccc12)S)c3cccnc3,-0.62,AXKUPHLFUUVGJM-UHFFFAOYSA-N,,,CHEMBL435859,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],COc1ccccc1CCNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,0.82,PIQKJCGMILEGLT-QHCPKHFHSA-N,,,CHEMBL1944693,,343184.0
+[C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][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][Ring2][Ring1][#Branch2][Ring1][=Branch1],Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c4ccccc14,2.99,WDWZXNZFJUGMSF-UHFFFAOYSA-N,,,CHEMBL2314504,,374983.0
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=S(=O)(c1ccccc1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6,3.4,JFAPSODMPJFCQW-UHFFFAOYSA-N,,,CHEMBL2325711,,377871.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)c1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,4.29,XISHQUZWDQCLCK-UHFFFAOYSA-N,,,CHEMBL1209737,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)c3ccccn3)c(Cl)c1,2.84,BPQMGSKTAYIVFO-UHFFFAOYSA-N,24776445.0,This molecule is a kinase inhibitor active used in the therapy of unresectable or metastatic basal cell carcinoma. This molecule therapy is associated with a low rate or transient elevations in serum aminotransferase during therapy and has been linked to rare cases of clinically apparent acute liver injury.,CHEMBL473417,,
+[C][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],Cc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,2.04,WPKCIMARMVFGJG-UHFFFAOYSA-N,,,CHEMBL150245,,91017.0
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)C#N,3.9,VCGPLRYYPFNQSB-UHFFFAOYSA-N,,,CHEMBL182279,,108399.0
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1)c2ccccc2,2.8,ZVSKZLHKADLHSD-UHFFFAOYSA-N,10888843.0,"cid is 10888843,compound_name is CID 10888843,cid_paras is 10888843,Molecular_Weight is 196.23,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 196.0954966,Monoisotopic_Mass is 196.0954966,Topological_Polar_Surface_Area is 29.1,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 203,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",CHEMBL115523,,
+[C][C][C][Branch1][Ring1][C][O][N][C][C][N][C][Branch1][Ring1][C][C][C][O],CCC(CO)NCCNC(CC)CO,-1.42,AEUTYOVWOVBAKS-UHFFFAOYSA-N,3279.0,This molecule is an amino alcohol.,CHEMBL25539,,
+[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,-0.33,RKWGIWYCVPQPMF-UHFFFAOYSA-N,2727.0,"This molecule is a white crystalline powder with a slight odor. (NTP, 1992)",CHEMBL498,,
+[C][C][N][C][C][O][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CCN1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,2.68,GRFCHFVLEURDEF-OAHLLOKOSA-N,11711078.0,"cid is 11711078,compound_name is N-(3,4-dichlorophenyl)-4-[[(2S)-4-ethylmorpholin-2-yl]methyl]piperazine-1-carboxamide,cid_paras is 11711078,Molecular_Weight is 401.3,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 400.1432815,Monoisotopic_Mass is 400.1432815,Topological_Polar_Surface_Area is 48,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 463,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",CHEMBL2036773,,353114.0
+[C][O][C][C@H1][Branch2][Ring2][=Branch2][N][C][C][N][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],COC[C@H](N1CCN(C[C@@H]1C)C2(C)CCN(CC2)C(=O)c3c(C)ncnc3C)c4ccc(cc4)C(F)(F)F,2.7,CNPVJJQCETWNEU-CYFREDJKSA-N,3009355.0,This molecule is a member of (trifluoromethyl)benzenes.,CHEMBL82301,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][\C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C],COc1ccc(cc1OC)S(=O)(=O)Nc2ccc(\C=C\C(=O)Nc3ccccc3N)cc2,2.56,DNINPOWJJPWIQI-NTEUORMPSA-N,,,CHEMBL149444,,89230.0
+[O][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C(N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)c4ccccc4,2.23,DWNROPYUHGRJJG-UHFFFAOYSA-N,,,CHEMBL2158815,,363403.0
+[C][C@H1][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][C][C@@][Ring1][=Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@][Ring1][#C][Branch1][C][F][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)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14,2.65,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,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccccc1CNC(=O)c2ccccc2Oc3ccccc3,3.58,IPICCBCPDIMCHU-UHFFFAOYSA-N,,,CHEMBL187845,,113378.0
+[C][C][Branch2][Ring2][=N][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][Ring1][=N][=N][Ring1][P][C][O][C][Ring2][Ring1][S],CC1(COc2ccc3c(c2)ncn3c4ccc5cccc(N6CCC(N)CC6)c5n4)COC1,1.99,DYNHJHQFHQTFTP-UHFFFAOYSA-N,10366136.0,This molecule is under investigation for the treatment of Diffuse Intrinsic Pontine Glioma and Progressive or Refractory High-Grade Glioma.,CHEMBL2105728,,
+[O][C][Branch2][Ring1][=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][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,2.67,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@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,1.44,MYHHDENZOVCZAX-SFHVURJKSA-N,,,CHEMBL1916282,,338706.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3cccc(c3)C(=O)O)C(=O)C(F)(F)F,0.68,BADPPDCVNKPPEU-UHFFFAOYSA-N,10460376.0,"cid is 10460376,compound_name is 3-({2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyl}-methyl)-benzoic acid,cid_paras is 10460376,Molecular_Weight is 557.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 557.17737004,Monoisotopic_Mass is 557.17737004,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 1060,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",CHEMBL424620,,66144.0
+[O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2,0.58,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][C][S][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C@@H1][C][C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1c(cnn1[C@@H]2CC[C@@H](CC2)C(=O)O)C(=O)NC3CCCCC3,1.39,HLKJXRGYFOSRLT-FZNQNYSPSA-N,,,CHEMBL2177611,,366512.0
+[C][O][C][=C][C][Branch2][Ring2][N][N][C][=C][Branch2][Ring2][Ring2][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][#Branch1][Ring2][Ring1][Ring1][C][#N][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl],COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl,3.5,UBPYILGKFZZVDX-UHFFFAOYSA-N,5328940.0,This molecule is a dual kinase inhibitor of both the BCR-ABL and Src tyrosine kinases and is used in the therapy of Philadelphia chromosome-positive chronic myelogenous leukemia. This molecule therapy is associated with transient elevations in serum aminotransferase and bilirubin levels and rare instances of clinically apparent acute liver injury.,CHEMBL288441,,
+[N][C][=C][Branch2][Ring1][#Branch1][N][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],Nc1c(nnc2c(cccc12)c3ncccn3)C(=O)NC4CC4,1.5,SDWDFHCCPWBEKB-UHFFFAOYSA-N,,,CHEMBL1631471,,
+[C][C@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(CC(F)(F)F)c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C,0.93,QSWGEOMEAZNPPB-AWEZNQCLSA-N,,,CHEMBL1934269,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c3ncc(OCc4ccc(cc4)S(=O)(=O)C)cn3,3.4,ZCTCHPPRMRIPMY-ROUUACIJSA-N,,,CHEMBL2086667,,
+[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch2][Ring1][=C][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring2][Ring1][C][Ring1][#C][C][Ring2][Ring1][=Branch1][=O],CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O,0.31,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,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2,2.6,CHTNLBXSBITESO-OYDLWJJNSA-N,,,CHEMBL1950728,,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5,1.83,UYKYCBACTCRLLP-UHFFFAOYSA-N,,,CHEMBL170984,,100655.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccccc1CNC(=O)c2cccnc2Oc3ccccc3,3.68,SALFYSVZWBAPFL-UHFFFAOYSA-N,26644345.0,"cid is 26644345,compound_name is N-[(2-chlorophenyl)methyl]-2-phenoxypyridine-3-carboxamide,cid_paras is 26644345,Molecular_Weight is 338.8,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 338.0822054,Monoisotopic_Mass is 338.0822054,Topological_Polar_Surface_Area is 51.2,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 401.0,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",CHEMBL186995,,113216.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,0.97,JIVPVXMEBJLZRO-UHFFFAOYSA-N,2732.0,"This molecule is a sulfonamide, a member of isoindoles and a member of monochlorobenzenes.",CHEMBL1055,,
+[C][C][=C][C][Branch1][=N][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][O][C][Ring1][=Branch2][=C][Ring1][=N][=C][Ring2][Ring1][Branch1],Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4[C@H](CC(=O)O)COc4c3)c2,2.3,BZCALJIHZVNMGJ-HSZRJFAPSA-N,24857286.0,"This molecule has been used in trials studying the treatment of Chronic Kidney Disease, Type 2 Diabetes Mellitus, and Diabetes Mellitus, Type 2.",CHEMBL1829174,,
+[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,3.57,BZYGSSOTQLPQLM-UHFFFAOYSA-N,,,CHEMBL1322390,,240971.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C][=N][C][=C][Ring2][Ring1][=Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F,2.26,YLRRTJLWOJHWFB-UHFFFAOYSA-N,24780352.0,"cid is 24780352,compound_name is N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide,cid_paras is 24780352,Molecular_Weight is 443.5,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 443.22451483,Monoisotopic_Mass is 443.22451483,Topological_Polar_Surface_Area is 88,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 611.0,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",CHEMBL462385,,170526.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CN1CCN(CC1)C(=O)c2cc3cc(C)ccc3[nH]2,2.22,XJMMCJLQDZQDAQ-UHFFFAOYSA-N,4242975.0,"CID is 4242975,compound_name is (5-methyl-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone,cid_paras is 4242975,Molecular_Weight is 257.33,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 257.152812238,Monoisotopic_Mass is 257.152812238,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,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",CHEMBL128088,,76989.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][C][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][S][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=C],CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1,0.78,NWOOORGYRVRDTD-IBGZPJMESA-N,,,CHEMBL2030964,,351903.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][=N][NH1][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CCc2nn[nH]n2)S(=O)(=O)N3C(C)CCc4ccccc34,-0.34,VLDDKUODQSBGGK-UHFFFAOYSA-N,,,CHEMBL2207607,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1],CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cn1,2.63,FNWSDRRBMDAENC-UHFFFAOYSA-N,,,CHEMBL1835913,,
+[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)c2cccnc2,1.45,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][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][C][N][Branch1][=Branch2][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch1],CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C4CCC4)nc1,1.45,WROHEWWOCPRMIA-UHFFFAOYSA-N,,,CHEMBL517140,,171225.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cn2,3.2,WZPXJWLXZKHFQW-UHFFFAOYSA-N,,,CHEMBL2086654,,
+[F][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][Ring1][N],Fc1cccc(c1F)c2cncc(CNCC3CC3)n2,1.82,VRBSVCSTWKWOFR-UHFFFAOYSA-N,,,CHEMBL1778995,,326758.0
+[O][C][N][=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][Ring2][Ring1][Ring1][=O],OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,2.38,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][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],CCCNC(=O)c1nnc2c(cccc2c1N)c3cncc(c3)C(=O)N4CCC4,2.79,ZRHJFOQMTHUEKL-UHFFFAOYSA-N,,,CHEMBL1631467,,316349.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CS(=O)(=O)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.7,VXPOIFZDIIJPQO-IAGOWNOFSA-N,,,CHEMBL2163591,,364117.0
+[C][N][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,1.4,BBZUBCUIVIEBCP-UHFFFAOYSA-N,,,CHEMBL515515,,
+[N][C][=C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Nc1c2CCCCc2nc3ccccc13,0.38,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,,
+[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4,3.7,SARNMBSCBINKFU-UHFFFAOYSA-N,,,CHEMBL1465276,,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C],COc1ccc(CN2CCc3c(C2)[nH]c4ccccc34)cc1OC,3.1,MVAKJPBBDFAECM-UHFFFAOYSA-N,,,CHEMBL96076,,
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4,2.63,JBRNKNLCAPYPAD-UHFFFAOYSA-N,,,CHEMBL503732,,178246.0
+[Cl][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4occc4,3.0,UGLBELHJKDPTLB-UHFFFAOYSA-N,,,CHEMBL1431112,,268954.0
+[C][C][Branch1][C][C][C][N][C][=N][C][=Branch2][Ring1][#Branch1][=N][C][Branch1][#C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=C][N][C][#N],CC(C)CNc1nc(nc(NC2CCS(=O)(=O)C2)c1N)C#N,2.3,BGDXMJHWJDPFBT-UHFFFAOYSA-N,,,CHEMBL474829,,173478.0
+[C][N][C][=C][Branch2][Branch1][Branch2][N][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(nc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,3.4,KWWDLTPCZUCRMW-UHFFFAOYSA-N,,,CHEMBL2088115,,358538.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][C][F][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(F)ccn34)N5CCN(CC5)C(=O)C,3.7,IHWMYKUSPDQHOB-UHFFFAOYSA-N,,,CHEMBL1809204,,331772.0
+[O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3,1.78,YNSKBMXZDCLQIV-MHZLTWQESA-N,,,CHEMBL1796298,,329342.0
+[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,2.29,JSQFSGVDRQVIPG-UHFFFAOYSA-N,,,CHEMBL2335878,,380316.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],CC1=CC2=NNC(=O)N2c3ccccc13,2.35,VPUMZLVLKCMKFQ-UHFFFAOYSA-N,,,CHEMBL487274,,168654.0
+[C][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][S][C][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][=N],Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2,2.09,GRYIAOMDOBRKIU-UHFFFAOYSA-N,,,CHEMBL1977402,,
+[C][C][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P],CCCCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3,1.69,NBIFTJOTVIZGJA-WIOPSUGQSA-N,,,CHEMBL2179281,,367293.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(Cl)cc4,2.32,NGLKSVAOSNSXCK-UHFFFAOYSA-N,,,CHEMBL1829249,,334630.0
+[C][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][P][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][O][=O],CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O,2.6,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,,
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccn3,0.27,JESJFQSTKPDBFW-UHFFFAOYSA-N,,,CHEMBL1916266,,
+[C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][Ring1][#C],CC1=C(OCc2ccccc2)C(=O)C=CO1,1.87,LQDVCPYRCOKNMV-UHFFFAOYSA-N,,,CHEMBL1330968,,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(CC12CC3CC(CC(C3)C1)C2)Nc4cccc5ncccc45,3.83,DKOFLWJJZBRSBW-UHFFFAOYSA-N,,,CHEMBL1372682,,254055.0
+[O][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],O=C1C(=O)c2cccnc2c3ccccc13,1.88,GNSWJLXJCZFOPN-UHFFFAOYSA-N,,,CHEMBL50627,,25732.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O],COc1ccccc1OCC(O)CO,0.24,HSRJKNPTNIJEKV-UHFFFAOYSA-N,3516.0,This molecule is a member of methoxybenzenes.,CHEMBL980,,
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CNc1c(Br)cnc2[nH]c(nc12)c3cnn(c3)C4CCN(C)CC4,2.5,MERPPDGMBNDZGS-UHFFFAOYSA-N,,,CHEMBL2011920,,348483.0
+[C][N][Branch2][Ring2][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O],CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F)cc3)CC(=O)O,2.86,FDORQEIHOKEJNX-HSZRJFAPSA-N,6604909.0,This molecule is a member of biphenyls.,CHEMBL180966,,109077.0
+[C][C][C][=C][C][=C][C][C][C][C][O][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][N][NH1][C][Ring2][Ring1][Ring1][=Ring1][#C],CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,0.49,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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CS(=O)(=O)c1ccc(cc1)[C@H](CC2CCCC2)C(=O)Nc3nccs3,3.88,NEQSWPCDHDQINX-INIZCTEOSA-N,9886086.0,This molecule is a member of acetamides.,CHEMBL1094168,,
+[C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][P],CN1CC(c2ccccc2)c3cccc(N)c3C1,2.08,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,,
+[N][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O],Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1,1.6,CCJQRZIECSQVPL-UHFFFAOYSA-N,10785752.0,"cid is 10785752,compound_name is pyridin-3-ylmethyl N-[[4-[(3-aminophenyl)carbamoyl]phenyl]methyl]carbamate,cid_paras is 10785752,Molecular_Weight is 376.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 376.15354051,Monoisotopic_Mass is 376.15354051,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 508,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",CHEMBL99737,,
+[C][C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2],CCc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,0.9,RZPNNMRUEBKYAY-UHFFFAOYSA-N,,,CHEMBL2177602,,366503.0
+[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)c1,2.12,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][S][C][=N][C][Branch1][P][N][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1nc(N[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,2.02,LSNUPHZZOYTURX-JCNLHEQBSA-N,,,CHEMBL2153183,,362830.0
+[N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],NC1(Cc2ccc(Cl)cc2)CCN(CC1)c3ncnc4[nH]ccc34,2.72,RZIDZIGAXXNODG-UHFFFAOYSA-N,,,CHEMBL263664,,161864.0
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][\N][=C][/C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][\-Ring2][Ring1][C][Ring1][#Branch1],CC(C)CCCC(C)\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13,1.58,MVLUFSGXUMAUTD-WNAAXNPUSA-N,,,CHEMBL56261,,28286.0
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][C][C][N][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][S][Ring1][O],CC1=CC(=O)Oc2c3CCCNc3c(C)cc12,2.9,HNBLXGUKCHVXSO-UHFFFAOYSA-N,,,CHEMBL1442864,,272013.0
+[C][C][#C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][Ring1],CC#Cc1cncc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CC4,3.3,TWHSRVVFCICXII-UHFFFAOYSA-N,,,CHEMBL2180037,,367704.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][S][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,2.69,WMRIKRYIKCYRKF-UHFFFAOYSA-N,,,CHEMBL2087620,,358299.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4,2.01,KAMUHXLQJMLNMI-ZDUSSCGKSA-N,11951725.0,"cid is 11951725,compound_name is (S)-2-(4-fluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide,cid_paras is 11951725,Molecular_Weight is 370.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 370.12636058,Monoisotopic_Mass is 370.12636058,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 502,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",CHEMBL1288164,,234200.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3cccc(Cl)c3n1CC(=O)O,2.0,UDYKRMHOQKAQNZ-UHFFFAOYSA-N,,,CHEMBL1917423,,339113.0
+[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)(C2CCCCC2)c3ccccc3,2.68,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,,
+[F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Fc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,2.63,XNOMHUDLVRWWLV-UHFFFAOYSA-N,24763119.0,"cid is 24763119,compound_name is 1-(4-(2-Chloro-4-fluorophenyl)piperazin-1-yl)-2-(pyridin-4-ylmethoxy)ethanone,cid_paras is 24763119,Molecular_Weight is 363.8,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 363.1149827,Monoisotopic_Mass is 363.1149827,Topological_Polar_Surface_Area is 45.7,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 429.0,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",CHEMBL1289113,,234534.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][O][C][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][=C],COc1cc(F)ccc1c2cncc(CNC[C@@H]3CCCO3)n2,2.0,CEASKHRUQMAIIZ-AWEZNQCLSA-N,,,CHEMBL1778992,,326755.0
+[N][C][=N][C][=N][C][=N][C][=Branch2][Ring1][Branch1][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][Ring1][=N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5,3.2,RQCXKDWOCUJWQZ-UHFFFAOYSA-N,1973.0,This molecule is a member of bipyridines.,CHEMBL66089,,34167.0
+[C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][=O],CC1=CN(Cc2ccccc2)C(=O)NC1=O,1.19,YNHQGNHVHHZPTA-UHFFFAOYSA-N,,,CHEMBL365123,,115243.0
+[C][C][C][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N],CCCCCC1=CC(=O)NC(=N1)N,1.62,FZOQWSSCUUVBKF-UHFFFAOYSA-N,,,CHEMBL235619,,
+[C][C@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c4ccccc4)C(C)(C)C,0.29,APVDYTYHJFKIEK-NRFANRHFSA-N,,,CHEMBL1916285,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][C][=C][O][C][=C][Ring1][Branch1][C][Ring1][S][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cocc4)C3=O,0.6,ZUOVHGAWAKFTQH-UHFFFAOYSA-N,,,CHEMBL388335,,142066.0
+[O][=C][C][C][O][C][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1CCOc2nc(COc3ccccc3)ccc12,2.3,RDTNMKBRGQQHLS-UHFFFAOYSA-N,,,CHEMBL1682827,,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc2ccccc2n1C(=O)c3ccccc3,1.56,RQUFEIGQKKAODE-UHFFFAOYSA-N,,,CHEMBL1599290,,
+[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],CC(C)c1nnc2ccc(cn12)c3ocnc3c4cc(F)ccc4F,2.44,UACOXBQBNWQWOK-UHFFFAOYSA-N,,,CHEMBL379866,,132278.0
+[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][C][O][C][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][Ring2][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][O],CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,3.7,XMAYWYJOQHXEEK-UHFFFAOYSA-N,3823.0,This molecule is an imidazole fungicidal agent with a very broad spectrum of activity against many fungal species that is used for treatment of superficial and systemic fungal infections. This molecule is a well documented cause of clinically apparent acute drug induced liver injury and is no longer recommended as a first line antifungal agent.,CHEMBL157101,,
+[C][C][=C][N][Branch2][Ring2][Ring2][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O],CC1=CN([C@H]2CCCN(Cc3cccc(Oc4cccc(Br)c4)c3)C2)C(=O)NC1=O,3.68,KXZDTTHXGPMWEF-IBGZPJMESA-N,,,CHEMBL2179296,,
+[C][O][C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][=C][Ring1][O][=N][Ring2][Ring1][Ring1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4,3.9,ITTRLTNMFYIYPA-UHFFFAOYSA-N,44607530.0,"This molecule is a pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of pyrimidines, a member of piperazines and an organochlorine compound.",CHEMBL1229592,,228742.0
+[C][C][N][Branch2][Ring2][S][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.37,KDZIBHRPMCHQOB-WJOKGBTCSA-N,,,CHEMBL379082,,129954.0
+[C][C][N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][=N][Ring2][Ring1][=N],CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1,3.93,MPZNWDCJFYRKFH-UHFFFAOYSA-N,24758983.0,"cid is 24758983,compound_name is N-(1-ethylpyrazol-4-yl)-2-[4-(7-fluoroquinolin-4-yl)oxy-2-methoxyphenyl]acetamide,cid_paras is 24758983,Molecular_Weight is 420.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 420.15976871,Monoisotopic_Mass is 420.15976871,Topological_Polar_Surface_Area is 78.3,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 597.0,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",CHEMBL2023474,,350910.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][=N],COc1cc(F)ccc1c2cncc(CNC(=O)C3CC3)c2,2.9,HWSSZEHYQJYQQM-UHFFFAOYSA-N,,,CHEMBL1779019,,326781.0
+[C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(cc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,4.27,HHATUHUHHIRCFI-UHFFFAOYSA-N,,,CHEMBL2087862,,358401.0
+[O][=C][Branch1][Branch1][N][C][C][#N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2,2.37,ZVHNDZWQTBEVRY-UHFFFAOYSA-N,25062766.0,"This molecule is a benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of benzamides and a nitrile.",CHEMBL1078178,,
+[C][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][C][C][N][Branch2][Ring2][S][C][C][C@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][C][N][C][C][C][C][C][Ring1][=Branch1][=O],CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,2.5,YXCDDVLGDLWZII-HHHXNRCGSA-N,,,CHEMBL339212,,
+[O][C@@H1][C][N][C][C@H1][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],O[C@@H]1CNC[C@H]1N2C=Cc3c(NC(=O)Cc4ccc(F)c(c4)C(F)(F)F)cccc3C2=O,1.33,XGXFLZNXZMMWLK-RTBURBONSA-N,,,CHEMBL552513,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C],CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3cccnc3C)c2C,3.8,YHKUMVXEUWUPKX-UHFFFAOYSA-N,,,CHEMBL1766081,,324769.0
+[C][C][=N][C][=C][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][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,3.4,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][N][Branch2][Branch1][Ring2][C][C][C][N][Branch2][Ring2][Branch2][C][C][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,3.39,HFLVCCCLGAIFBB-LJAQVGFWSA-N,,,CHEMBL1951908,,344944.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][O][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C(=O)c2c(onc2c3ccncc3)C=C1c4ccccc4,3.17,BGCDFCJIPDVNPE-UHFFFAOYSA-N,23579326.0,"cid is 23579326,compound_name is 5-methyl-6-phenyl-3-(pyridin-4-yl)isoxazolo[4,5-c]pyridin-4(5H)-one,cid_paras is 23579326,Molecular_Weight is 303.3,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 303.100776666,Monoisotopic_Mass is 303.100776666,Topological_Polar_Surface_Area is 59.2,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 481.0,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",CHEMBL592956,,
+[C][C][C][=C][Branch1][C][N][N][Branch1][Ring2][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(N)n(n1)c2ccccc2,1.25,FMKMKBLHMONXJM-UHFFFAOYSA-N,,,CHEMBL1604278,,
+[C][N][C][=C][Branch2][Branch1][Branch2][N][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(nc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,3.92,BDAPWZWKTLLUHO-UHFFFAOYSA-N,,,CHEMBL2088118,,358541.0
+[O][C][=Branch1][C][=O][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3,1.26,MUKIEMZDXOXEOK-NVXWUHKLSA-N,11508600.0,"cid is 11508600,compound_name is [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid,cid_paras is 11508600,Molecular_Weight is 352.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 352.12232057,Monoisotopic_Mass is 352.12232057,Topological_Polar_Surface_Area is 82.2,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 557,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",CHEMBL1083943,,222117.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][N][Cl],NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,-0.09,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][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,1.6,SMZSWCPZYNELNY-UHFFFAOYSA-N,,,CHEMBL1623850,,
+[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][S][C][=N][C][C][N][Ring1][Branch2][Ring1][Branch1],Clc1ccc(cc1Cl)C2=CSC3=NCCN23,1.54,GHYNKNDPIZBWPJ-UHFFFAOYSA-N,,,CHEMBL1625198,,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3ccc(cc3)C#N,2.86,HDTQXGDKHLQISV-UHFFFAOYSA-N,,,CHEMBL1209738,,
+[O][=C][C][=C][N][=C][C][=C][Branch1][Branch2][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1C=CN=C2C=C(C=CN12)C#Cc3ccccc3,2.9,BQUMEJOETXDKQW-UHFFFAOYSA-N,,,CHEMBL1682793,,
+[C][O][C][=N][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,-0.14,BKEOTTYEIUFVNO-UHFFFAOYSA-N,,,CHEMBL1916544,,338836.0
+[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(C)N(C(C)C)C(=O)C(C(CNC(=O)NCc1ccccc1F)c2ccccc2)c3cccnc3,4.2,QETZKUXEQXKZMN-UHFFFAOYSA-N,,,CHEMBL217620,,135313.0
+[C][C][S][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,2.55,GCHQTUDZKHWCSU-UHFFFAOYSA-N,,,CHEMBL236859,,
+[C][C][C][=C][Branch2][Ring2][Ring2][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][C][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring2][Ring1][#Branch2],Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1,3.63,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][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,2.12,BFNZFBYPMNQUED-UHFFFAOYSA-N,,,CHEMBL11403,,3146.0
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCCC6,3.35,GLYCOPUOGKGJKU-UHFFFAOYSA-N,,,CHEMBL188167,,110785.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,1.1,ILSXMIVMEKRQPZ-ZSHCYNCHSA-N,,,CHEMBL1224138,,228520.0
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch2][Ring1][Ring1][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N],COc1cc2c(Nc3cccc(Cl)c3Cl)c(cnc2cc1NCCN(C)C)C(=O)N,3.41,FITSFJVQDQVDRK-UHFFFAOYSA-N,,,CHEMBL521262,,177597.0
+[C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][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)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O,0.3,ZAHQBPYQBHTECE-UHFFFAOYSA-N,10291556.0,This molecule is a benzothiazine.,CHEMBL1698351,,
+[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O,-0.55,MRLRTMLFJYMOOD-SFHVURJKSA-N,,,CHEMBL2179665,,
+[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][S][N][C][=Branch1][C][=O][\C][=Branch2][Ring2][=Branch1][=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][=O][C][C@@H1][Ring2][Ring2][#Branch1][C][\C][C][=C][Branch1][C][O][C][Ring2][Ring1][P][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][O][=O],CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O,1.19,HJYYPODYNSCCOU-ODRIEIDWSA-N,6324616.0,"This molecule is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).",CHEMBL437765,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][N][=C][Ring1][#C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1],CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,-0.83,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][=C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][N][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],COc1ccc2c(C)cc(N[C@H]3CC[C@@H](C3)NCc4cn(C)c5ccccc45)nc2c1,2.53,JVZSAWYDIFBBDC-PMACEKPBSA-N,,,CHEMBL251290,,155092.0
+[C][C][C][=C][N][C][=Branch1][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cc1ccn2c(c(C)nc2c1)c3ccnc(N)n3,2.39,OQODWFCIKXTEHB-UHFFFAOYSA-N,,,CHEMBL2334575,,
+[C][C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][=C][Ring1][=N][C][O],Cc1cc2NC(=O)C(=CC(=O)c2cc1C)O,1.99,PKYFMTZXTLDNTL-UHFFFAOYSA-N,,,CHEMBL142653,,85578.0
+[C][O][C][=C][C][Branch1][=N][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=C][N][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,2.1,XFRKJVFIKNDCPI-UHFFFAOYSA-N,,,CHEMBL224195,,140434.0
+[C][C][Branch1][C][C][Branch2][Ring2][Ring1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)(c1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4)S(=O)(=O)C,2.65,TYPBASYBSGLAOL-UHFFFAOYSA-N,,,CHEMBL2325703,,377863.0
+[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][S][Ring1][#Branch1],CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4c(Br)cccc24,2.48,LWUDDYHYYNNIQI-ZDUSSCGKSA-N,,,CHEMBL366947,,102939.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,2.6,BNDYIYYKEIXHNK-UHFFFAOYSA-N,5687.0,"CID is 5687,compound_name is 4-[3-Hydroxyanilino]-6,7-dimethoxyquinazoline,cid_paras is 5687,Molecular_Weight is 297.31,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 297.11134135,Monoisotopic_Mass is 297.11134135,Topological_Polar_Surface_Area is 76.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,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",CHEMBL127907,,
+[C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][C][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4,3.15,UDAXFGZXXKOVGN-PPVAYSNCSA-N,,,CHEMBL1682945,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O,-0.65,LTELLSHJEKDTRM-UHFFFAOYSA-N,,,CHEMBL1778645,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4,3.05,NDDNIUUHKJMKLD-UHFFFAOYSA-N,11703665.0,"cid is 11703665,compound_name is 5-[(2-fluorophenyl)amino]-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11703665,Molecular_Weight is 383.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 383.13936762,Monoisotopic_Mass is 383.13936762,Topological_Polar_Surface_Area is 92.5,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 514,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",CHEMBL2036567,,352984.0
+[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][=C][Ring1][#Branch1],Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23,1.72,FIPYLFQPDJPOKA-UHFFFAOYSA-N,,,CHEMBL2094354,,
+[C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][=C],COC(=O)N1CCOc2cc(COc3ccccc3)cnc12,2.5,CVFJZQMCHKSCEI-UHFFFAOYSA-N,,,CHEMBL1682832,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3ccccc3)C(=O)C(F)(F)F,2.26,YZFRFWFGIWBTRS-UHFFFAOYSA-N,10437166.0,"cid is 10437166,compound_name is 2-(3-Benzenesulfonylamino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10437166,Molecular_Weight is 535.5,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 535.13887653,Monoisotopic_Mass is 535.13887653,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 1030,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",CHEMBL304354,,37319.0
+[N][C@@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O],N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,1.97,ZLDXTUTZYPVCKG-VPMLRQHESA-N,,,CHEMBL2048866,,354982.0
+[C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccs3)c4ccccc4,3.56,VATQOVACVWBCQL-RZQQEOIVSA-N,,,CHEMBL1682949,,
+[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C],CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccc4NC(=O)C,2.79,YXXTUTAADKSONB-UHFFFAOYSA-N,,,CHEMBL1946019,,343747.0
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring2][C][C][F][C][=Ring1][#Branch2][NH1][Ring1][=N],Nc1nccc(n1)c2cc3C(=O)NC[C@@H](CCF)c3[nH]2,0.51,LCBAQTCTQXHTJG-SSDOTTSWSA-N,,,CHEMBL451570,,183174.0
+[C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][S][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C,2.21,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][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1,2.26,LOUPRKONTZGTKE-FOEVPDMQSA-N,441073.0,"This molecule is a natural product found in Cinchona calisaya, Cinchona officinalis, and other organisms with data available.",CHEMBL15088,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl],FC(F)(F)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCN(CC3)c4ccncc4Cl,3.54,DPCVNBMASHOBQO-UHFFFAOYSA-N,,,CHEMBL69023,,
+[O][C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.56,YUYUULPQRYMAKE-UHFFFAOYSA-N,,,CHEMBL397688,,146458.0
+[C][N][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][N][C][=Branch1][C][=S][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N][C][#N],Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N,3.4,PYVFWTPEBMRKSR-UHFFFAOYSA-N,4369524.0,"This molecule is an investigational non-steroidal progestin. It is a high affinity, high efficacy agonist of the progesterone receptor (PR) with a much more selective binding profile relative to most conventional progestins. Because of this tanaproget may prove to produce fewer side effects in comparison. It is currently in the process of being developed for clinical use as a contraceptive by Ligand Pharmaceuticals. An analog of tanaproget, 4-fluoropropyltanaproget (18F), has been developed as a radiotracer for imaging of the PR in positron emission tomography.",CHEMBL539163,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=N+1][Ring1][=Branch1][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2,0.84,OKQZOGAYHQQAJX-UHFFFAOYSA-N,,,CHEMBL61835,,31016.0
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],Nc1nccc(n1)n2ccc3ccccc23,2.71,QNZSVEIPQWPBJO-UHFFFAOYSA-N,,,CHEMBL2348176,,382008.0
+[C][C][N][Branch2][Ring2][=Branch2][C][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][S][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.9,KIBDJJXRHBWQSZ-UHFFFAOYSA-N,,,CHEMBL1951902,,344938.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N],CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4,3.99,DTQRXXAMMSJGIJ-WJOKGBTCSA-N,,,CHEMBL1939737,,342482.0
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C,0.78,KQDRVXQXKZXMHP-UHFFFAOYSA-N,6433115.0,"cid is 6433115,compound_name is 2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide,cid_paras is 6433115,Molecular_Weight is 283.39,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 283.12421471,Monoisotopic_Mass is 283.12421471,Topological_Polar_Surface_Area is 71.6,""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 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2172782,,
+[C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=C],Cc1cc(NC(=O)c2ccccc2)n[nH]1,1.75,RBFPHINFSBMIFN-UHFFFAOYSA-N,,,CHEMBL115125,,67267.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][C][=Branch1][C][=O][C][=N][C][Ring2][Ring1][Branch1][=Ring1][#Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13,3.1,LTHIETOWBQBYAF-MRVPVSSYSA-N,,,CHEMBL256668,,165278.0
+[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Ring2][Ring2][Ring2][=O],CC1=CN([C@H]2CCCN(C2)[C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,1.12,SXYGLXXKMZTVNB-URXFXBBRSA-N,,,CHEMBL2179278,,
+[C][C][Branch1][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][#C],CC(C)(NC(=O)c1sccc1Oc2ccc(F)cc2[N+](=O)[O-])C#C,3.0,DHUYSCZOCPUTOF-UHFFFAOYSA-N,,,CHEMBL1730736,,
+[N][C][N][=C][N][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch1][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1],Nc1nc2nc(cc(n2n1)C(F)(F)F)c3cccs3,2.01,SYOWKLYGKDLJIT-UHFFFAOYSA-N,1252823.0,"CID is 1252823,compound_name is 5-(2-Thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine,cid_paras is 1252823,Molecular_Weight is 285.25,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 1,Exact_Mass is 285.02960087,Monoisotopic_Mass is 285.02960087,Topological_Polar_Surface_Area is 97.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 342.0,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",CHEMBL1327979,,242412.0
+[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2,2.7,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,,
+[N][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],NC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccs4,3.26,IIWDUFIWVWNUQB-UHFFFAOYSA-N,,,CHEMBL2012856,,348860.0
+[N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3,2.29,GPMHHSJZGVOEFS-UHFFFAOYSA-N,40320.0,This molecule is a member of benzophenones.,CHEMBL2030560,,351740.0
+[N][C][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][=C][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F],NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F,-1.5,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][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][=N][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CN1C=C(C(=O)c2c(O)cc(O)cc12)c3ccc(O)cc3,2.2,ZSTFESIXYYUQRP-UHFFFAOYSA-N,15258936.0,"cid is 15258936,compound_name is 5,7-Dihydroxy-3-(4-hydroxyphenyl)-1-methylquinolin-4-one,cid_paras is 15258936,Molecular_Weight is 283.28,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 283.08445790,Monoisotopic_Mass is 283.08445790,Topological_Polar_Surface_Area is 81,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 442,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",CHEMBL513192,,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3,4.07,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,,
+[N][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F,1.6,FYSRKRZDBHOFAY-UHFFFAOYSA-N,10341154.0,This molecule is a phenylpyridine.,CHEMBL1090090,,
+[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],CCCNC(=O)c1nnc2c(cccc2c1N)c3cc(C)ccc3OC,3.99,GTGGDPMSPFTXEJ-UHFFFAOYSA-N,,,CHEMBL1783281,,327713.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][=N],CNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,1.99,PPIFUYCFGJGTGQ-UHFFFAOYSA-N,,,CHEMBL264961,,161216.0
+[C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCSCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,1.29,CMBDQWHWALXRNJ-KRWDZBQOSA-N,,,CHEMBL1934418,,
+[C][C][C@H1][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][N][=O],CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,-0.37,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,,
+[N][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][NH1][Ring1][Branch1],NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,2.3,ICNFDCMBNDSPBV-UHFFFAOYSA-N,10355488.0,"cid is 10355488,compound_name is 5-amino-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one,cid_paras is 10355488,Molecular_Weight is 265.27,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 265.09635999,Monoisotopic_Mass is 265.09635999,Topological_Polar_Surface_Area is 86.5,""Unit"":""Ų"",Heavy_Atom_Count is 20,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",CHEMBL2012861,,348865.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5CC[C@@H](O)C5,1.71,CKDWXXGKUKOVBA-OAHLLOKOSA-N,24825269.0,"cid is 24825269,compound_name is 5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-1-(2-methylpropyl)-6-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825269,Molecular_Weight is 481.6,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 481.17837553,Monoisotopic_Mass is 481.17837553,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 827.0,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",CHEMBL205092,,126997.0
+[C][C][O][C][=C][C][=C][C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1],CCOc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,1.86,YPGUAMCIYVJFOJ-OJLMPMFISA-N,,,CHEMBL2048869,,354985.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)C1(CCOCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,2.4,FMFDMLOLARMKOL-UHFFFAOYSA-N,,,CHEMBL2325705,,377865.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,2.41,SVIANZQCDOJOQO-UHFFFAOYSA-N,,,CHEMBL275043,,4753.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2c4ccccc4,1.68,NDPIIMOHNSUYSI-UHFFFAOYSA-N,,,CHEMBL1916274,,
+[C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch2][=C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F,2.76,KKKRKRMVJRHDMG-UHFFFAOYSA-N,,,CHEMBL1230122,,
+[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1Oc2ccccc2C=C1c3ccccc3,3.22,HWDSXZLYIKESML-UHFFFAOYSA-N,,,CHEMBL510349,,170327.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],COc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,4.43,SDDFRRUVKINZFF-UHFFFAOYSA-N,7750126.0,"cid is 7750126,compound_name is N-[(adamantan-1-yl)methyl]-2-methoxybenzamide,cid_paras is 7750126,Molecular_Weight is 299.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 299.188529040,Monoisotopic_Mass is 299.188529040,Topological_Polar_Surface_Area is 38.3,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 392,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",CHEMBL338579,,
+[C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][C],Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2,0.24,PXZBMRRYQSNJHN-UHFFFAOYSA-N,,,CHEMBL1290185,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,2.7,XPYOMEVUZBGHLA-UHFFFAOYSA-N,10883239.0,"cid is 10883239,compound_name is Morpholine-4-carboxylic acid (9-methanesulfonyl-9H-carbazol-3-yl)-amide,cid_paras is 10883239,Molecular_Weight is 373.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 373.10962727,Monoisotopic_Mass is 373.10962727,Topological_Polar_Surface_Area is 89,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 629,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",CHEMBL443809,,69581.0
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=C][C],CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(C(=O)O)c3C,1.18,JENSCTHFDKMRBS-UHFFFAOYSA-N,,,CHEMBL2335121,,380093.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,2.83,VZQDDSYKVYARDW-UHFFFAOYSA-N,,,CHEMBL51314,,25688.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4,1.1,GBBSUAFBMRNDJC-UHFFFAOYSA-N,5735.0,"This molecule is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine.",CHEMBL135400,,
+[N][C][=N][C][=N][C][O][C][Branch1][Branch2][C][=C][O][C][=C][Ring1][Branch1][=C][Branch1][Branch2][C][O][C][=C][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C],Nc1ncnc2oc(c3cocc3)c(c4occc4)c12,3.1,XDRJEBLSQSHMSJ-UHFFFAOYSA-N,774262.0,"CID is 774262,compound_name is 5-(Furan-2-yl)-6-(furan-3-yl)furo[2,3-d]pyrimidin-4-amine,cid_paras is 774262,Molecular_Weight is 267.24,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 267.06439116,Monoisotopic_Mass is 267.06439116,Topological_Polar_Surface_Area is 91.2,""Unit"":""Ų"",Heavy_Atom_Count is 20,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",CHEMBL1511829,,289485.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],OC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,1.65,VRYYKMWSYKUDID-UHFFFAOYSA-N,18768052.0,"cid is 18768052,compound_name is 4-[(4-Anilino-5-bromopyrimidin-2-yl)amino]benzoic acid,cid_paras is 18768052,Molecular_Weight is 385.2,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 384.02219,Monoisotopic_Mass is 384.02219,Topological_Polar_Surface_Area is 87.1,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 411.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL404687,,160103.0
+[O][C][=C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][Branch2],Oc1ccc(O)c2C(=O)C=CC(=O)c12,1.91,RQNVIKXOOKXAJQ-UHFFFAOYSA-N,10141.0,"These molecules is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent, an apoptosis inducer and a geroprotector.",CHEMBL274056,,3360.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,0.24,CYLYVXPHAQLXFG-UHFFFAOYSA-N,58638.0,This molecule is a sulfonamide.,CHEMBL1507581,,
+[C][C@@H1][Branch2][Ring2][=N][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O],C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO,3.56,WZEUNGUUUBFSGF-QGZVFWFLSA-N,11577059.0,"cid is 11577059,compound_name is (2S)-2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]-N-(2-hydroxyethyl)-N-methylpropanamide,cid_paras is 11577059,Molecular_Weight is 508.0,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 507.1673320,Monoisotopic_Mass is 507.1673320,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 691,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",CHEMBL258313,,165897.0
+[O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,1.88,DDKGKOOLFLYZDL-UHFFFAOYSA-N,5284648.0,"This molecule is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is functionally related to a daidzein.",CHEMBL13486,,4420.0
+[Br][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][=Branch1][O][=N][C][=Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][=C][C@@H1][C][C][C][N][Ring1][Branch1],Brc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4,2.19,IFSZNNCMCGMAHD-VIFPVBQESA-N,,,CHEMBL2030393,,351693.0
+[C][C@@H1][C][N][Branch2][Ring2][Branch2][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,3.3,PBWNUNVXZZYHOC-MRXNPFEDSA-N,,,CHEMBL2086673,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2],CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2,3.47,GCIKSSRWRFVXBI-UHFFFAOYSA-N,5494449.0,This molecule is a N-arylpiperazine.,CHEMBL572878,,164832.0
+[C][C][=C][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring1][P],Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1,-0.03,LCRSIPABOTZMFH-UHFFFAOYSA-N,,,CHEMBL1895117,,
+[C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C],CCCC(=O)NCc1cncc(c1)c2ccc(F)cc2OC,2.9,OXVKXTQHPIGIBM-UHFFFAOYSA-N,,,CHEMBL1779018,,326780.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,0.35,DQVDGXNVKFNHKC-UHFFFAOYSA-N,,,CHEMBL113725,,66520.0
+[C][C][=N][N][=C][C][N][=C][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][Ring2][Ring1][Ring1],Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,2.34,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@@H1][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C],C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(c4)c(C)nn5C,2.8,KFZXSMATDSSFDD-DUXKGJEZSA-N,,,CHEMBL2171999,,365882.0
+[C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(cc1c2c3C(=O)N(CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,3.0,LNCMUDVKXPYNMJ-UHFFFAOYSA-N,,,CHEMBL2087865,,358404.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Cc1cccc(n1)c2nc3cc(Cl)ccc3[nH]2,4.1,DIFHNJNBZCBMEY-UHFFFAOYSA-N,,,CHEMBL162203,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S],COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,4.0,DNKDGXQNAHLZOH-UHFFFAOYSA-N,,,CHEMBL182731,,108366.0
+[F][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,0.66,XELZYICHKGKZBS-VQTJNVASSA-N,,,CHEMBL2165066,,
+[C][C@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCN(CC(F)(F)F)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,1.08,ASROBFZJWMKUSD-SFHVURJKSA-N,,,CHEMBL1934421,,
+[C][C@@H1][C][N][Branch1][=C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F,1.03,YJFULAYRAKPBCY-FWJOYPJLSA-N,,,CHEMBL465955,,172862.0
+[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]ncc2c1,1.9,BAXOFTOLAUCFNW-UHFFFAOYSA-N,9221.0,This molecule is an indazole. It is a tautomer of a 2H-indazole.,CHEMBL86795,,49867.0
+[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],COCCS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,2.56,WBPFBRSQEAARNO-UHFFFAOYSA-N,,,CHEMBL515854,,188171.0
+[O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][=C][=Ring1][=Branch1],Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c3sc(O)nc13,2.61,DBCKRBGYGMVSTI-UHFFFAOYSA-N,,,CHEMBL82663,,44786.0
+[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]2CCCN[C@H]2c3ccccc3,2.9,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,,
+[N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Nc1nc(cs1)c2ccc(Cl)cc2,3.31,DWGWNNCHJPKZNC-UHFFFAOYSA-N,,,CHEMBL1650273,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][N][C][C][O][C][=C][C][=Ring1][Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,-0.9,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][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CCOC(=O)c1ccc(N)cc1,1.83,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][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=N][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(cc3)c4ocnc4)c5ccccc5,1.46,RVIAYIHTJMJVOV-UHFFFAOYSA-N,,,CHEMBL1916271,,
+[O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][=Branch2][=C][Ring1][Branch2][N][=C][Ring1][N][O][N+1][=Branch1][C][=O][O-1],Oc1nc2cc(Cl)c(Cl)c(c2nc1O)[N+](=O)[O-],0.21,CHFSOFHQIZKQCR-UHFFFAOYSA-N,,,CHEMBL289832,,20906.0
+[C][N][C][C][C@@H1][Branch1][S][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCC[C@@H](Oc1cc(OC)ccc1C#N)c2ccccc2,0.87,YHAUZLJCBAELMT-QGZVFWFLSA-N,,,CHEMBL1789274,,
+[C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][C][Ring1][=Branch2][=C][Ring1][=C][C],CCc1c(C)nc2sc(C(=O)N)c(N)c2c1C,2.62,CWKMPZOEUOYQAU-UHFFFAOYSA-N,,,CHEMBL1688537,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C],OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1,3.63,HJJQCMPZMWKMPM-UHFFFAOYSA-N,,,CHEMBL29838,,13025.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCOCC4,2.68,QHTUGHGRDVZBTD-UHFFFAOYSA-N,,,CHEMBL479446,,177621.0
+[O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OCCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.49,MPSSPROHBINMSR-UHFFFAOYSA-N,,,CHEMBL234950,,146460.0
+[O][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)CC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,2.84,VWQWOWSMPRPFMU-VXGBXAGGSA-N,,,CHEMBL1082704,,222179.0
+[O][C][C][O][C@H1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2],OCCO[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23,4.17,DABLIZSFXIIDKD-SUWDMQDDSA-N,,,CHEMBL249790,,156378.0
+[C][C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][O][N][=Ring2][Ring1][Branch1],Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1,2.68,TUBODGMMPFXPHH-UHFFFAOYSA-N,,,CHEMBL2088097,,358520.0
+[C][C][C][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=N][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][O],CCCc1cc(cc(OC)c1OC)C2=N[C@H](CO2)C(=O)NO,1.69,DGGKRIGJIQRXQD-LLVKDONJSA-N,,,CHEMBL107313,,63868.0
+[O][N][Branch1][Ring1][C][=O][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][#Branch1],ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCOCC1,0.85,XAXGZPUPBCYAIE-UHFFFAOYSA-N,,,CHEMBL1784357,,328176.0
+[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][C][N][C][C][C@][Branch1][C][C][Branch1][Branch2][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][O],CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,2.39,ZLVXBBHTMQJRSX-VMGNSXQWSA-N,,,CHEMBL415247,,3067.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N],OC(=O)c1cccc(c1)c2cccc(c2)C#N,0.3,BFOFVXTZGJGLES-UHFFFAOYSA-N,,,CHEMBL2089277,,
+[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Ring2][Ring1][O],CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2,3.8,BYVPYJYHCMIHMK-AUUYWEPGSA-N,27307547.0,"cid is 27307547,compound_name is (1S,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one,cid_paras is 27307547,Molecular_Weight is 445.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 445.16469736,Monoisotopic_Mass is 445.16469736,Topological_Polar_Surface_Area is 79,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 787.0,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",CHEMBL464081,,
+[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Ring2][Ring2][Ring2][=O],CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,1.09,SXYGLXXKMZTVNB-XUZZJYLKSA-N,,,CHEMBL2179277,,367291.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1OC,3.16,DRLAQNVAPJIJNS-UHFFFAOYSA-N,,,CHEMBL521248,,177510.0
+[C][O][C][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C],COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc4noc(C)c4C,4.06,JRWDTEMXRPOSNU-UHFFFAOYSA-N,24759314.0,"cid is 24759314,compound_name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(6-fluoroquinolin-4-yl)oxy-2-methoxyphenyl]acetamide,cid_paras is 24759314,Molecular_Weight is 421.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 421.14378429,Monoisotopic_Mass is 421.14378429,Topological_Polar_Surface_Area is 86.5,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 611.0,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",CHEMBL2023481,,350917.0
+[C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][Ring2][N][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(NC(=O)c2ccc(Cl)cc2)n(n1)c3ccccc3,3.25,LRGPGWYXQMQPLR-UHFFFAOYSA-N,,,CHEMBL1612749,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][C][C][C][C][Ring1][Branch1],OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCCC6,1.72,YKRNKUQRDVITDV-UHFFFAOYSA-N,,,CHEMBL2177606,,366507.0
+[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],CC1=C(CCC(=O)O)C(=O)Oc2cc(O)ccc12,-0.7,YFGDSAVPKKKVDY-UHFFFAOYSA-N,,,CHEMBL1350196,,248213.0
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][C],CC(C)(O)c1ccc(Nc2nc3ccc(cc3[nH]2)C#N)cc1,2.73,GQWZYHWBIWTFGP-UHFFFAOYSA-N,,,CHEMBL2071614,,357711.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1,1.48,UDJFNUQDJAQEGK-UHFFFAOYSA-N,6538972.0,"cid is 6538972,compound_name is 4,6-Bis anilino pyrimidine deriv. 1,cid_paras is 6538972,Molecular_Weight is 415.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 415.18198132,Monoisotopic_Mass is 415.18198132,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 496,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",CHEMBL317281,,58536.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccccc3Cl)c2cc1OC,2.89,HBWPCUHTARMVOQ-UHFFFAOYSA-N,,,CHEMBL450208,,177366.0
+[C][C][N][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],C1CNCC(C1)c2nc3ccccc3s2,1.0,PXPKASSSZWCUJE-UHFFFAOYSA-N,,,CHEMBL1454839,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],[O-][N+](=O)c1cccc2ccc(nc12)C(Cl)(Cl)Cl,3.7,OHDZCTLOHUQTEN-UHFFFAOYSA-N,11850983.0,"cid is 11850983,compound_name is 8-Nitro-2-(trichloromethyl)quinoline,cid_paras is 11850983,Molecular_Weight is 291.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 289.941660,Monoisotopic_Mass is 289.941660,Topological_Polar_Surface_Area is 58.7,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 303,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",CHEMBL2042558,,
+[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][N][Branch1][C][C][C][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3,2.33,PPLRBMLMJLUEFX-QMMMGPOBSA-N,,,CHEMBL1650730,,318599.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],CN(C)C(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.07,BDFSITGJCZCMTL-UHFFFAOYSA-N,10410468.0,"cid is 10410468,compound_name is 2-chloro-N-{1-[(dimethylcarbamoyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl}-6H-thieno[2,3-b]pyrrole-5-carboxamide,cid_paras is 10410468,Molecular_Weight is 430.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 430.0866393,Monoisotopic_Mass is 430.0866393,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 678,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",CHEMBL232830,,146443.0
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.74,GSQPHXFZLYFUQD-UHFFFAOYSA-N,,,CHEMBL2171041,,365610.0
+[O][=C][N][C][=Branch2][Ring1][C][=N][C][=Branch1][=Branch1][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(=NC(=C1C#N)c2ccccc2)SCc3ccccc3,1.56,MNLIWUHXDSRCED-UHFFFAOYSA-N,,,CHEMBL1082811,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccncc3)C(=O)C(F)(F)F,2.16,UTKFBCLYFMQFLR-UHFFFAOYSA-N,,,CHEMBL278222,,4735.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc3nc(N)sc13,3.31,DOHXZWATHUYWIY-MRVPVSSYSA-N,23519825.0,"cid is 23519825,compound_name is (2R)-2-[[2-amino-5-[(3-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol,cid_paras is 23519825,Molecular_Weight is 381.9,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 381.0484802,Monoisotopic_Mass is 381.0484802,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 410.0,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",CHEMBL394799,,147013.0
+[C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][C][Ring2][Ring1][#C],CCN1CCN(Cc2ccc(cc2)c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)CC1,3.97,OONFNUWBHFSNBT-HXUWFJFHSA-N,10297043.0,"This molecule has been used in trials studying the treatment of Cancer, Glioblastoma Multiforme, and Brain and Central Nervous System Tumors.",CHEMBL587723,,
+[O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CN1CCOCC1)c2ccccc2,1.0,CKCUWHAMJDWXOH-UHFFFAOYSA-N,20491.0,This molecule is an aralkylamine.,CHEMBL1897032,,
+[O][C][C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,3.8,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][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][S][C][C][=C][Branch1][N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],CC(=O)Nc1ccc2ccn(c3cc(NCCCN4CCCC4)n5ncc(C#N)c5n3)c2c1,1.87,CBGDEHATHAAROF-UHFFFAOYSA-N,,,CHEMBL2062576,,355966.0
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CN(C)c1cccc2c(cccc12)S(=O)(=O)N,1.95,TYNBFJJKZPTRKS-UHFFFAOYSA-N,65077.0,"CID is 65077,compound_name is Dansylamide,cid_paras is 65077,Molecular_Weight is 250.32,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 250.07759887,Monoisotopic_Mass is 250.07759887,Topological_Polar_Surface_Area is 71.8,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 361.0,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",CHEMBL119489,,
+[C][C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=Ring2][Ring1][#Branch1][Cl],Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl,0.14,HTNKDZWIWRHOKT-UHFFFAOYSA-N,,,CHEMBL1923434,,339942.0
+[C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch2][Ring1][C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Branch1][=Ring1][=Branch1],CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(c2)C#N)nc3NC(=O)Sc13,3.7,COQNFUICOUPODA-SMDDNHRTSA-N,11857489.0,"cid is 11857489,compound_name is 3-[1-[[7-[[(2S)-1-hydroxypentan-2-yl]amino]-2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]ethyl]benzonitrile,cid_paras is 11857489,Molecular_Weight is 415.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 415.11366728,Monoisotopic_Mass is 415.11366728,Topological_Polar_Surface_Area is 162,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 586,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",CHEMBL2349318,,382494.0
+[O][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,2.71,SKXJKSJHHFLVAP-GFCCVEGCSA-N,,,CHEMBL2207662,,370396.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C(F)(F)F)C(=O)C(F)(F)F,1.01,ILIXOTURYGTOFM-UHFFFAOYSA-N,,,CHEMBL323443,,66134.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,2.9,QHGJBDZFSMLUSV-UHFFFAOYSA-N,1437837.0,"CID is 1437837,compound_name is [4-(4-Fluoro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone,cid_paras is 1437837,Molecular_Weight is 329.3,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 329.12273511,Monoisotopic_Mass is 329.12273511,Topological_Polar_Surface_Area is 37.4,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 446.0,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 >49.4[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1164374,,223148.0
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2,-0.12,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,,
+[N][C][=N][C][=C][C][Branch1][=C][\C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][#C],Nc1nccc(\C=C\c2ccc(Cl)cc2)n1,3.5,SLOHOIHDYJQRHM-ZZXKWVIFSA-N,,,CHEMBL1373037,,
+[C][C][C][C][C@H1][Branch2][Ring2][Ring1][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][C][=O],CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O,2.6,FMYKJLXRRQTBOR-BZSNNMDCSA-N,443118.0,"This molecule is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde.",CHEMBL304784,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,1.0,JZFPYUNJRRFVQU-UHFFFAOYSA-N,4488.0,This molecule is an aromatic carboxylic acid and a member of pyridines.,CHEMBL63323,,
+[C][C][Branch1][C][C][C][O][C][C][S][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CC1(C)COCc2sc(nc12)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,2.4,UUMNPPORDACEGG-IAGOWNOFSA-N,,,CHEMBL2071098,,357610.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3cccc(F)c3F)c2cc1OC,2.82,NTOGELKOTXUCNI-UHFFFAOYSA-N,,,CHEMBL482192,,177455.0
+[O][C][C][N][C][C][N][Branch2][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Branch1][C][Cl][C][=C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][S],OCCN1CCN(Cc2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1,2.93,JPGQURIKAYHUIV-UHFFFAOYSA-N,,,CHEMBL549620,,
+[O][=C][C][C][O][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S],O=C1CCOc2cc(OCc3cccc(c3)C#N)ccc12,2.8,YPKWTHRFOIWXKW-UHFFFAOYSA-N,,,CHEMBL1682817,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C@@H1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P],Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(F)c2,1.2,VWXCBIYKAIQGAT-OKILXGFUSA-N,,,CHEMBL2178945,,367097.0
+[C][N][C][=N][C][=Branch2][Ring1][C][=C][Ring1][Branch1][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N+1][=Branch1][C][=O][O-1],Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-],0.19,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,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][S][C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,1.2,JTAHEIJADDRTHP-XNIJJKJLSA-N,,,CHEMBL2170975,,365548.0
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ncccc5c4C3,2.13,QNQMLBYWCKPFEB-HZPDHXFCSA-N,,,CHEMBL2163360,,364629.0
+[N][C][S][C][=C][C][=Branch2][Ring1][=Branch2][=N][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],Nc1scc2C(=NN(C(=O)c12)c3ccc(F)cc3)C(=O)NC4CC4,2.8,YLDONMOUAPUZEL-UHFFFAOYSA-N,,,CHEMBL2058280,,
+[O][C@@H1][Branch2][Ring1][=N][C][N][C][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2],O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c3ccc(O)c(NC=O)c3,0.02,BMKINZUHKYLSKI-DQEYMECFSA-N,9892481.0,"This molecule is an inhaled, longer-acting Beta2 agonist developed for the treatment of respiratory disease such as asthma and COPD.",CHEMBL1940832,,343016.0
+[C][C][C][C][C][C][C][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N],CCCC1CCCCC(=N1)N,1.1,BHSPHDLXXIXNCX-UHFFFAOYSA-N,,,CHEMBL1194759,,
+[N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],NNC1=Nc2ccccc2NC1=O,0.44,OLKUCGPQWNWDBW-UHFFFAOYSA-N,,,CHEMBL600780,,
+[Cl][C][=C][Branch1][O][N][C][C][C][C][N][C][C][Ring1][=Branch1][N][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1c(NCC2CCNCC2)nccc1C(=O)NCC34CC5CC(CC(C5)C3)C4,0.6,ULQNKQVYRQIHGV-UHFFFAOYSA-N,,,CHEMBL564885,,
+[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][P][=C][Branch2][Ring1][Ring1][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C],COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C,3.8,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][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][Ring2][Ring1][=Branch2],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN(C)C)n2,3.31,SNNGPRMPZIXZQE-UHFFFAOYSA-N,,,CHEMBL478241,,181843.0
+[C][O][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1],COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4,3.6,QOSFZTVPVNEQRB-SFHVURJKSA-N,,,CHEMBL2206790,,370007.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)[C@H](N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,2.14,JHJPBZPNRYMQKP-XMMPIXPASA-N,,,CHEMBL2158821,,363409.0
+[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],Cn1c(CN2CCN(CC2)c3cccc(Cl)c3)nc4ccccc14,3.75,DGGCMRLNBJCGGO-UHFFFAOYSA-N,,,CHEMBL1440652,,
+[C][C][N][C][=Branch1][C][=O][C][=C][Branch1][O][O][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13,1.13,PLZXRYWAZMOZCA-UHFFFAOYSA-N,,,CHEMBL1387125,,
+[C][N][Branch2][Ring1][S][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][P][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)S(=O)(=O)C,2.7,FUJXWKOVWJJEIM-LEWJYISDSA-N,,,CHEMBL2010851,,348064.0
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(Oc2ccc(cc2)C(=O)NCc3ccncc3)cc1,3.65,KUELMQAVLKNHFA-UHFFFAOYSA-N,4358655.0,"CID is 4358655,compound_name is 4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzenecarboxamide,cid_paras is 4358655,Molecular_Weight is 318.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 318.136827821,Monoisotopic_Mass is 318.136827821,Topological_Polar_Surface_Area is 51.2,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 379.0,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",CHEMBL1427458,,268040.0
+[O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2],O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4,2.56,PREVLKLSVWYCAY-QGZVFWFLSA-N,,,CHEMBL2207669,,370403.0
+[N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],NC(=N)Nc1ccc(Cl)c(Cl)c1,-0.31,NNRSVGLUJAPMQD-UHFFFAOYSA-N,3613700.0,"cid is 3613700,compound_name is N-(3,4-dichlorophenyl)guanidine,cid_paras is 3613700,Molecular_Weight is 204.05,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 203.0017026,Monoisotopic_Mass is 203.0017026,Topological_Polar_Surface_Area is 64.4,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 180,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",CHEMBL40999,,20631.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)S(=O)(=O)C,-0.34,CUBGOGRTKCMGGK-UHFFFAOYSA-N,11742188.0,"cid is 11742188,compound_name is 2-(2,5-dimethyl-3-(8-(methylsulfonyl)quinolin-4-yl)-1H-indol-1-yl)acetic acid,cid_paras is 11742188,Molecular_Weight is 408.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 408.11437830,Monoisotopic_Mass is 408.11437830,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 721,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",CHEMBL213494,,
+[C][C][O][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][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc3ccccc23,3.12,BYICFESQQALZGO-FQEVSTJZSA-N,18468107.0,"cid is 18468107,compound_name is Ethyl 3-(4-hydroxyphenyl)-2-(naphthalene-1-carbonylamino)propanoate,cid_paras is 18468107,Molecular_Weight is 363.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 363.14705815,Monoisotopic_Mass is 363.14705815,Topological_Polar_Surface_Area is 75.6,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 501.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL290119,,15791.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)c1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.12,VKTPJBOTXNXDRU-UHFFFAOYSA-N,,,CHEMBL1209586,,
+[O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(F)c4)c1,3.15,IRIWJYQAYANGFW-UHFFFAOYSA-N,,,CHEMBL1824371,,334078.0
+[N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],NCCCCN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34,0.83,WVLHHLRVNDMIAR-UHFFFAOYSA-N,11256587.0,"This molecule is a small molecule drug candidate that belongs to a new investigational class of anti-HIV drugs known as entry (fusion) inhibitors. Currently there is only one FDA-approved entry inhibitor, enfuvirtide (Fuzeon), that is available for the treatment of HIV infection. Several experimental entry inhibitors are now in early stage testing, including This molecule, which targets the CXCR4 receptor on HIV and prevents the virus from entering and infecting healthy cells. Other entry inhibitors target the CCR5 receptor of HIV.These new agents are widely viewed as next generation anti-HIV drugs with the potential to significantly advance HIV therapeutics.",CHEMBL1088913,,217735.0
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4cnccn4)c(F)c2,1.49,WCYHSMCBKDTYQP-INIZCTEOSA-N,10525838.0,"cid is 10525838,compound_name is N-[[(5S)-3-[3-fluoro-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,cid_paras is 10525838,Molecular_Weight is 414.4,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 414.18156678,Monoisotopic_Mass is 414.18156678,Topological_Polar_Surface_Area is 90.9,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 617,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",CHEMBL122695,,
+[O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring2][C],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(c4)C#N)c1,2.41,GGBGIUYRILDCIY-UHFFFAOYSA-N,,,CHEMBL1824373,,334080.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2,1.33,CFJMRBQWBDQYMK-UHFFFAOYSA-N,2562.0,This molecule is a member of benzenes.,CHEMBL73234,,
+[F][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][C][O][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring1],Fc1cccc(COc2ccc3C(=O)CCOc3c2)c1,3.4,BITVMUKEYJGEDS-UHFFFAOYSA-N,,,CHEMBL1682816,,320486.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N,1.92,ZKSDUCXACMZPEQ-QZTJIDSGSA-N,,,CHEMBL2171984,,365867.0
+[F][C][=C][C][=C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][F],Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1F,2.9,XCYOKZFYAJSASP-UHFFFAOYSA-N,11502249.0,"cid is 11502249,compound_name is 5-(3,4-difluoroanilino)-N-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11502249,Molecular_Weight is 402.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 5,Exact_Mass is 402.12519472,Monoisotopic_Mass is 402.12519472,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 556,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",CHEMBL2036590,,353006.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)c4ccccc4,3.7,QPZCNPOQSRZYOA-UHFFFAOYSA-N,,,CHEMBL1917439,,339120.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)c1cc(COCC(N2CCNCC2)c3ccccc3)cc(c1)C(F)(F)F,2.9,BUBWRIVYXMCTAG-UHFFFAOYSA-N,,,CHEMBL109937,,64189.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC,3.5,RSVNNWQHWIOIOC-UHFFFAOYSA-N,,,CHEMBL56802,,29481.0
+[C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.67,RCUDMUZVZCVJCO-ZDUSSCGKSA-N,,,CHEMBL2325743,,377902.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Ring1][#C][N][=C][N][Ring1][Branch1][C],CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C,0.22,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,,
+[C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc3ccccc3,1.12,USELGMAYVJTSGV-INIZCTEOSA-N,,,CHEMBL1689137,,
+[C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],C(Nc1nc2ccccc2[nH]1)c3ccccc3,2.76,FXMPPQGQNSTUGE-UHFFFAOYSA-N,,,CHEMBL456446,,188464.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][=C],CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc12,2.4,CAQVASBHJSOHTF-UHFFFAOYSA-N,,,CHEMBL1682833,,
+[O][C][C][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,3.08,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][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)cc1,1.39,YECBIJXISLIIDS-UHFFFAOYSA-N,4992.0,"This molecule is a viscous brown liquid. (NTP, 1992)",CHEMBL511,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],OC(=O)c1ccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)cc1,1.1,REJVZJBLJWRHQL-UHFFFAOYSA-N,,,CHEMBL2158833,,363421.0
+[O][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=N][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2,2.06,ZNGNLXZBVWXEKM-GOSISDBHSA-N,,,CHEMBL215022,,135030.0
+[F][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],FC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3,3.03,XZNCMNXNIYRHSH-UHFFFAOYSA-N,,,CHEMBL1289574,,
+[C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O][C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C,3.8,VMXRUYMZWIICAB-UHFFFAOYSA-N,,,CHEMBL2086678,,
+[N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.22,XAXUXVNWAUEYTR-UHFFFAOYSA-N,10476254.0,"cid is 10476254,compound_name is 2-Chloro-N-[1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,cid_paras is 10476254,Molecular_Weight is 402.9,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 402.0553392,Monoisotopic_Mass is 402.0553392,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 636,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",CHEMBL395955,,146441.0
+[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C],CN(C)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,1.75,MBTDIENWIYANIG-GDNBJRDFSA-N,,,CHEMBL13976,,4507.0
+[F][C][=C][C][=C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1,3.0,PSXDNVACCFYRGZ-UHFFFAOYSA-N,11545464.0,"cid is 11545464,compound_name is 5-(4-fluoroanilino)-N-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11545464,Molecular_Weight is 384.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 384.13461659,Monoisotopic_Mass is 384.13461659,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 516,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",CHEMBL2036589,,353005.0
+[C][N][Branch2][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][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4,0.99,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][C][NH1][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=Ring2][Ring1][=Branch2][Cl],Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(=O)O)c(Cl)c1Cl,1.74,DCZRFEDKJFMNBE-UHFFFAOYSA-N,,,CHEMBL1923432,,339940.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],COc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,3.17,HDBXCACKAXIPCD-UHFFFAOYSA-N,23443377.0,"cid is 23443377,compound_name is 1-(3-Dimethylaminophenylcarboxamido)-3-(4-methoxyphenylcarboxamido)-4-methylbenzene,cid_paras is 23443377,Molecular_Weight is 403.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 403.18959167,Monoisotopic_Mass is 403.18959167,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 574.0,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",CHEMBL184011,,110871.0
+[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][NH1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1],Cc1cc(C)cc(c1)c2[nH]c3ccc(cc3c2CCNCCCCc4ccncc4)C(C)(C)C(=O)N5C6CCC5CC6,4.3,YILJSJKPTKZLAS-UHFFFAOYSA-N,,,CHEMBL48616,,23781.0
+[C][C@H1][Branch1][S][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3,0.91,QEMSVZNTSXPFJA-BEFAXECRSA-N,11723971.0,"cid is 11723971,compound_name is 1-((1R,2R)-Rel-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol,cid_paras is 11723971,Molecular_Weight is 327.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 327.18344366,Monoisotopic_Mass is 327.18344366,Topological_Polar_Surface_Area is 63.9,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 380,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",CHEMBL321758,,62491.0
+[C][C][C][S][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2],CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](CC(=O)O)C3,2.18,NCDZABJPWMBMIQ-MRXNPFEDSA-N,24946280.0,"This molecule is under investigation in clinical trial NCT01173471 (A Phase IIa Study to Assess the Tolerability, Safety, and Efficacy of AZD4017 for Raised Intra-ocular Pressure).",CHEMBL2153190,,362837.0
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(F)cc3,1.76,OCLKNWCGOVQNMO-LBPRGKRZSA-N,,,CHEMBL516784,,168387.0
+[C][C][C][S][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCCC3C(=O)O,1.36,OUWJQKDZRGZBGA-UHFFFAOYSA-N,,,CHEMBL2153187,,362834.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl,3.86,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][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S],CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCCN4CCOCC4)cc3,2.96,WSBFFVQWZREUMG-UHFFFAOYSA-N,,,CHEMBL2011916,,348479.0
+[C][S][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][\C][=C][\C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2],CSc1ccc(OCc2ccccc2)c(\C=C\c3ccc(cn3)C(=O)O)c1,2.45,LEORJWQGRATHDS-VQHVLOKHSA-N,,,CHEMBL191802,,116518.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][=C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][S],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1,0.52,CJYMQDSGVRJJGX-QHCPKHFHSA-N,,,CHEMBL2030806,,351853.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][O][C][Ring2][Ring2][Ring2][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)S(=O)(=O)C)c3C1=O,3.18,OSQRJYUHXPRSRK-UHFFFAOYSA-N,,,CHEMBL469230,,181192.0
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][O][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][\C][=C][\C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2ccc(\C=C\c3nn[nH]n3)cc2)C(=O)C,3.3,NQRGAILPHWTQJR-FMIVXFBMSA-N,,,CHEMBL167176,,
+[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],C1CN=C(N1)c2ccc3ccccc3n2,0.6,OSUVWJGCKQEMHK-UHFFFAOYSA-N,2457.0,This molecule is a member of quinolines.,CHEMBL13698,,4631.0
+[C][C][C][N][C][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],CCCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N,1.75,VDVPSIREDHINBU-UHFFFAOYSA-N,,,CHEMBL256115,,160892.0
+[C][O][C][=Branch1][C][=O][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][=C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Ring2][Ring1][N][Ring1][#Branch2],COC(=O)CCn1cc(c2cc(NC3CC3)n4ncc(C#N)c4n2)c5cc(NC(=O)C)ccc15,2.72,IBXUXSHNNSYWQC-UHFFFAOYSA-N,,,CHEMBL2062584,,355974.0
+[C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C],CC(C#Cc1ccccc1)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,1.4,PRFHKUZGQBCNAA-UHFFFAOYSA-N,,,CHEMBL387658,,142087.0
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][N][C][C][C][C][=Ring1][=Branch1][C][=C][Ring1][#C][Ring1][#Branch2],CC1=CC(=O)Oc2cc3NCCCc3cc12,2.7,PZTQNUMZYIQRGY-UHFFFAOYSA-N,,,CHEMBL1451129,,274169.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][C][Branch1][C][F][Branch1][C][F][F],OC(=O)COc1ccc(cc1c2cccc(c2)C#N)C(F)(F)F,0.05,YQPVFQSSUIRJBC-UHFFFAOYSA-N,,,CHEMBL1778628,,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][N][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][#N],CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N,1.64,BKOYUSKBPMSUBK-UHFFFAOYSA-N,,,CHEMBL2312185,,373970.0
+[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][C][S][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCSCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,2.3,GIBUZEJUJJDWTJ-IBGZPJMESA-N,,,CHEMBL1807818,,331254.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)N)n4ccc(n4)C(F)(F)F,1.81,PPUPPIFFQORBOU-UHFFFAOYSA-N,,,CHEMBL2059375,,355769.0
+[C][\N][=C][Branch1][C][/S][\N][N][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)cc2,4.12,PWDDJOGPFSDPEK-UHFFFAOYSA-N,,,CHEMBL103771,,
+[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][Branch2],CC1=C(CCC(=O)O)C(=O)Oc2c(C)c(O)ccc12,-0.3,OUROTNVDKVPWEB-UHFFFAOYSA-N,,,CHEMBL190458,,
+[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][#C],CC(Cc1ccccc1)N(C)CC#C,2.16,MEZLKOACVSPNER-UHFFFAOYSA-N,5195.0,"This molecule is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).",CHEMBL8663,,1707.0
+[C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,0.5,UPEHDFOHENZPGX-KRWDZBQOSA-N,,,CHEMBL1934422,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)NCc3ccccc3)C(=O)C(F)(F)F,2.57,CQZXZGBXPBCKAA-UHFFFAOYSA-N,10347891.0,"cid is 10347891,compound_name is 2-{3-[Benzylamino-sulfanylamino]-2-oxo-6-phenyl-2H-pyridin-1-yl}-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10347891,Molecular_Weight is 564.6,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 11,Exact_Mass is 564.16542563,Monoisotopic_Mass is 564.16542563,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 1070,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",CHEMBL282694,,9309.0
+[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c3ccc(cc3)S(=O)(=O)C,-0.44,HKLGBZGYRPIFOH-UHFFFAOYSA-N,,,CHEMBL196707,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C1)S(=O)(=O)c2ccccc2)C(C)(C)C,0.9,MIAPTUPYMQWRAF-XYJFISCASA-N,,,CHEMBL1950846,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][N][C][=Branch1][C][=O][C][C][Ring1][#Branch2][=Ring1][=Branch1],CCCN(CCC)CCc1cccc2NC(=O)Cc12,0.76,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][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4cccnc4,1.2,YUZRIQNBQFPWRI-UHFFFAOYSA-N,,,CHEMBL2325988,,378074.0
+[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],Clc1ccc(cc1C(=O)NCCc2ccccc2)N3N=CC(=O)NC3=O,0.74,JYZZNJRSHOLLNY-UHFFFAOYSA-N,,,CHEMBL1779503,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C][C][=Branch1][C][=O][O],Cc1ccc2c(c1)c([S+]([O-])c3ccc(Cl)cc3)c(C)n2CC(=O)O,0.05,DNEDPPSLQNDMAL-UHFFFAOYSA-N,,,CHEMBL1917445,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccc(Cl)c(Cl)c3,2.4,GLUXRABXTHAEQS-UHFFFAOYSA-N,11796211.0,"cid is 11796211,compound_name is 4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide,cid_paras is 11796211,Molecular_Weight is 417.4,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 416.1422188,Monoisotopic_Mass is 416.1422188,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 545,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",CHEMBL126857,,76098.0
+[O][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1cccc(c1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.26,QIUVHPATBGGVRR-SANMLTNESA-N,,,CHEMBL2158770,,363374.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COc1ccccc1C(=O)Nc2nc3ccccc3[nH]2,2.9,SPICRFWJLUCKJT-UHFFFAOYSA-N,,,CHEMBL1459468,,276289.0
+[C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CNc1ncc(s1)C(=O)c2ccccc2,2.36,ACIORWSBZIKYKH-UHFFFAOYSA-N,,,CHEMBL1498995,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring1][P][O][C],COc1cc2ncnc(Nc3ccccc3)c2cc1OC,3.04,MJKCGAHOCZLYDG-UHFFFAOYSA-N,3798.0,"CID is 3798,compound_name is 6,7-dimethoxy-N-phenylquinazolin-4-amine,cid_paras is 3798,Molecular_Weight is 281.31,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 281.11642673,Monoisotopic_Mass is 281.11642673,Topological_Polar_Surface_Area is 56.3,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 323.0,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",CHEMBL94191,,53421.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],CN1CCN(CC1)c2ccc(Nc3ccnc4ccccc34)cc2,1.3,RXXDJBWYJTWSKV-UHFFFAOYSA-N,,,CHEMBL217665,,134349.0
+[C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],CNC[C@H](O)c1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,1.41,KSNAJKKSFGFWSE-BAMAOYLXSA-N,,,CHEMBL563379,,
+[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4,2.49,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][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,2.5,DYZBVHSZWXIDDQ-UHFFFAOYSA-N,2727534.0,"CID is 2727534,compound_name is N1-(4-methoxybenzyl)-2-(pyrido[3,2-d][1,3]thiazol-2-ylthio)acetamide,cid_paras is 2727534,Molecular_Weight is 345.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 345.06056908,Monoisotopic_Mass is 345.06056908,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 392.0,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 36.3[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1575409,,
+[C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.18,FSHWAYWSRSSJNF-OAHLLOKOSA-N,24737670.0,"cid is 24737670,compound_name is N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide,cid_paras is 24737670,Molecular_Weight is 383.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 383.17461031,Monoisotopic_Mass is 383.17461031,Topological_Polar_Surface_Area is 79.8,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 529.0,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",CHEMBL2335896,,380334.0
+[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(C)c4)c3)C2)C(=O)NC1=O,-0.82,DIHBKEBFLYESNZ-IBGZPJMESA-N,,,CHEMBL2179667,,
+[C][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][Ring1][=C],CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12,2.6,LVPYVYFMCKYFCZ-UHFFFAOYSA-N,10498042.0,"cid is 10498042,compound_name is 7-benzyl-2,3-dihydroxy-6-methyl-4-propyl-naphthalene-1-carboxylic Acid,cid_paras is 10498042,Molecular_Weight is 350.4,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 350.15180918,Monoisotopic_Mass is 350.15180918,Topological_Polar_Surface_Area is 77.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 473,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",CHEMBL126519,,75911.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring2][Branch1],CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc4ccc(F)c(F)c4)c1,2.06,PUKARVRQDSPFPB-ZEQKJWHPSA-N,,,CHEMBL360425,,109992.0
+[O][=S][N][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=S1NC(=NO1)Cc2ccc3ccccc3c2,1.85,JDZJQMZKLLQXMR-UHFFFAOYSA-N,,,CHEMBL17771,,
+[O][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C],O=C(N1CCN(CC1)c2ccccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3,2.36,KTPOWDHTPBPVFM-UHFFFAOYSA-N,,,CHEMBL495497,,175557.0
+[C][O][C][=C][N][=C][Branch1][P][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1cnc(nc1N(C)c2ccccc2)c3ccccn3,2.79,FLLGZHLDRRHIKJ-UHFFFAOYSA-N,1470719.0,"CID is 1470719,compound_name is 5-methoxy-N-methyl-N-phenyl-2-(2-pyridinyl)-4-pyrimidinamine,cid_paras is 1470719,Molecular_Weight is 292.33,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 292.13241115,Monoisotopic_Mass is 292.13241115,Topological_Polar_Surface_Area is 51.1,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 335.0,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 39.7[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1534781,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][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],CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3,1.39,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][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1],Cc1nc(cs1)C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2,2.17,ALYOAWZYSZLYLO-UHFFFAOYSA-N,,,CHEMBL1289545,,234722.0
+[C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CN(C(=O)N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)S(=O)(=O)c4ccc(C)cc4,4.49,LPHIWCBAJGQIIF-UHFFFAOYSA-N,,,CHEMBL2171013,,365582.0
+[C][C][=C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],Cc1ccnc(NCc2ccccc2)c1,3.08,QHDJYTUZWBABGW-UHFFFAOYSA-N,,,CHEMBL1762482,,324205.0
+[C][N][C][=C][N][C][Ring1][Branch1][=S],CN1C=CNC1=S,-0.42,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][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@@H]4C(=O)N,3.58,SAERMKUGKADQHG-QGZVFWFLSA-N,11502867.0,"cid is 11502867,compound_name is (R)-1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)pyrrolidine-2-carboxamide,cid_paras is 11502867,Molecular_Weight is 429.9,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 429.1367808,Monoisotopic_Mass is 429.1367808,Topological_Polar_Surface_Area is 93.4,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 602,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",CHEMBL208292,,127570.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][C][=C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4ccoc34)n2)c1,3.7,ZAARSQMNTKRNDW-UHFFFAOYSA-N,,,CHEMBL1270670,,232615.0
+[N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(cc2)[N+](=O)[O-],0.5,CFOQGBUQTOGYKI-UHFFFAOYSA-N,,,CHEMBL550687,,198469.0
+[C][C][N][Branch2][Ring2][=C][C][C][C][N][Branch2][Ring2][C][C][C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(C2CCN(Cc3ccccc3)CC2)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,2.41,QITNIAPXIUPAEO-UHFFFAOYSA-N,,,CHEMBL1951904,,344940.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.4,LQQPFOMYANFEHH-UHFFFAOYSA-N,,,CHEMBL2325731,,377891.0
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.62,ZFVQRQOPWCBDOI-UHFFFAOYSA-N,,,CHEMBL2171043,,365612.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(C)cccn34)N5CCN(CC5)C(=O)C,3.2,GHQJVVGAJQKDIW-UHFFFAOYSA-N,,,CHEMBL1809199,,331767.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Branch2][\C][=C][\C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CS(=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl,2.66,HIWVLHPKZNBSBE-OUKQBFOZSA-N,,,CHEMBL2325503,,377735.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],Oc1ccc(cc1)C2=Cc3cc(O)ccc3OC2=O,2.9,XUTYAUVYVISBAC-UHFFFAOYSA-N,,,CHEMBL486894,,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-],2.1,PPTYJKAXVCCBDU-UHFFFAOYSA-N,3380.0,"This molecule is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes.",CHEMBL13280,,
+[C][C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,3.05,AATCBLYHOUOCTO-UHFFFAOYSA-N,11964036.0,This molecule is a member of dibenzothiophenes.,CHEMBL1086377,,222074.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N][C][=C][Ring2][Ring1][O],COc1ccc(CNCc2ccc(cc2)c3cc(C(=O)N)c(NC(=O)N)s3)cc1,2.55,MMBYQUSJDXIEGB-UHFFFAOYSA-N,,,CHEMBL510101,,168786.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(F)cc3)n2,3.62,RXPIWEJYJNBHBB-UHFFFAOYSA-N,,,CHEMBL478407,,181789.0
+[C][O][C][=C][C][=C][C][=Branch2][Ring2][=C][=N][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C],COc1ccc2C(=NC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,0.29,WPLIOUGEFJMVJY-UHFFFAOYSA-N,,,CHEMBL1916541,,
+[C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][Ring1][#Branch1][N][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,1.06,ZPUCINDJVBIVPJ-UHFFFAOYSA-N,2826.0,This molecule is a natural product found in Homo sapiens with data available.,CHEMBL32363,,15841.0
+[C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][Ring1][#C][S][Ring2][Ring1][C],Cc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1,0.9,OVXHZNUBLPBIEB-UHFFFAOYSA-N,,,CHEMBL2059004,,355624.0
+[O][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1c[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.91,DIXSEWSBXAEKKY-OAHLLOKOSA-N,,,CHEMBL2208430,,370610.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#Branch2][S][C][C][O][C][=C][C][=Ring1][Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring1][P][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2occc2)nc3NC(=O)Sc13,2.21,JPKFBTRMHVXMHW-SSDOTTSWSA-N,,,CHEMBL272705,,165525.0
+[Cl][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=N][C][=Branch1][N][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][S],Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@@H]5CCCN5)c(Cl)c1,2.41,NMEJJNBJNRNRJQ-IBGZPJMESA-N,,,CHEMBL394859,,146366.0
+[O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],O=C(CN1CCN(CC1)c2ccccc2)Nc3c(cnn3c4ccccc4)C#N,2.3,BMQHETMPEMRNER-UHFFFAOYSA-N,,,CHEMBL1311211,,238123.0
+[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,-0.11,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,,
+[C][O][C][C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],COCCN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1,3.2,XWFFFSBKJSMVEY-UHFFFAOYSA-N,,,CHEMBL1630120,,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.77,AMEQLQYPRVOFMB-OAHLLOKOSA-N,,,CHEMBL2207284,,370200.0
+[O][C][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4,1.5,WPCQYFUQHBLGAX-UHFFFAOYSA-N,10564647.0,"cid is 10564647,compound_name is (3S)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-3-ol,cid_paras is 10564647,Molecular_Weight is 279.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 279.162314293,Monoisotopic_Mass is 279.162314293,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 349,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",CHEMBL279261,,10966.0
+[O][C][=N][N][=C][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],Oc1nnc(Cc2cccc(c2)C(=O)N3CCOCC3)c4ccccc14,1.0,LGOGPWFGCPSOGF-UHFFFAOYSA-N,,,CHEMBL204825,,123901.0
+[C][C@H1][Branch2][Ring1][#Branch2][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,2.39,UNCBWJVKPSYJLA-QMMMGPOBSA-N,,,CHEMBL1650729,,318598.0
+[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,2.01,UWZXZCXGFBCFFV-UHFFFAOYSA-N,,,CHEMBL1916085,,
+[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CSc1ncccc1C(=O)NCc2ccc(C)cc2,2.71,PLEUZFWIGZYOAS-UHFFFAOYSA-N,2576591.0,"CID is 2576591,compound_name is N-(4-Methylbenzyl)-2-(methylthio)nicotinamide,cid_paras is 2576591,Molecular_Weight is 272.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 272.09833431,Monoisotopic_Mass is 272.09833431,Topological_Polar_Surface_Area is 67.3,""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 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1556667,,
+[C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c2ccccc2,1.3,SKDZJHOZNBMINM-MRXNPFEDSA-N,,,CHEMBL1789224,,
+[C][C][C][Branch1][C][C][N][C][=N][C][=Branch1][P][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][#N],CCC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N,2.8,IPZAMERRHISZLL-UHFFFAOYSA-N,,,CHEMBL470897,,173453.0
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],C1Cc2ccccc2CN1c3ccncc3,1.4,CIOBWNSCGKJAQU-UHFFFAOYSA-N,,,CHEMBL51594,,24865.0
+[C][C][Branch1][C][N][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O],CC(N)(COP(=O)(O)O)C(=O)O,2.5,GSFCOAGADOGIGE-UHFFFAOYSA-N,6604759.0,"cid is 6604759,compound_name is Tocris-0803,cid_paras is 6604759,Molecular_Weight is 199.10,XLogP3 is -5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 199.02457404,Monoisotopic_Mass is 199.02457404,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 224,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",CHEMBL1437137,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],Oc1ccc(Cl)cc1C(=O)Nc2ccc(F)cc2F,3.6,XHNSTUXYNVYHBA-UHFFFAOYSA-N,,,CHEMBL2313078,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch2][Ring1][P][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring2][Ring1][#Branch2],CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,0.12,ZNKQZQCGGXGVRU-WAESHZATSA-N,,,CHEMBL1223870,,
+[C][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring2][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)C2CCCCC2)c3ccccc3)C(C)(C)C,1.75,OXMJHPPXJIHMMG-KRWDZBQOSA-N,,,CHEMBL1916286,,
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4,2.78,QTBPGDBHORPJSA-ZDUSSCGKSA-N,,,CHEMBL1231626,,228847.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][=C][Ring1][O],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccc(NC(=O)OC)cc4,4.01,QAOGVKCUBLBWDE-UHFFFAOYSA-N,,,CHEMBL1946024,,343752.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23,2.84,IRXOLTTWJWDBHT-UHFFFAOYSA-N,,,CHEMBL108246,,
+[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring1][=N],CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cccnc3)CC2)c4cccc(NC(=O)C5CCC5)c4,3.27,CCJQAHGQHFUIAD-SSEXGKCCSA-N,,,CHEMBL1939741,,342486.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring1][S],CC(C)CN1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12,4.41,HSGYYWSMLDCHQO-UHFFFAOYSA-N,,,CHEMBL315970,,48280.0
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4onc(n4)C(F)(F)F,3.1,JVGLCNLAIQFPNA-GFCCVEGCSA-N,,,CHEMBL2087086,,358088.0
+[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch2][C][C][S][C][=C][Branch2][Ring1][Branch2][N][=C][Branch1][=Branch2][N][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=C],C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)CC1,1.9,YOVVNQKCSKSHKT-HNNXBMFYSA-N,25254071.0,"This molecule has been used in trials studying the treatment of Solid Cancers, Breast Cancer, Prostate Cancer, Renal Cell Carcinoma, and Endometrial Carcinoma, among others.",CHEMBL1922094,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O],Oc1ccc(cc1)C2=Cc3ccccc3OC2=O,3.0,ROGXIFKSIOPJFE-UHFFFAOYSA-N,,,CHEMBL71271,,38369.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][Branch1][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][P][=C][Ring2][Ring1][#Branch1],COc1cc(OC)c2nc(C)c3CCN(c4ccc(O)cc4)c3c2c1,1.5,NPQZNMPPUASIAY-UHFFFAOYSA-N,3714053.0,"cid is 3714053,compound_name is 4-(6,8-dimethoxy-4-methyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl)benzenol,cid_paras is 3714053,Molecular_Weight is 336.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 336.14739250,Monoisotopic_Mass is 336.14739250,Topological_Polar_Surface_Area is 54.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 454,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",CHEMBL1468264,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][Branch1][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],COc1ccccc1N2CCN(CC3=C(Br)C(=O)N(N3C)c4ccccc4)CC2,2.5,FBUUFCWVFPNPNR-UHFFFAOYSA-N,,,CHEMBL1774099,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5,1.87,SWLHHASUIJPBPZ-UHFFFAOYSA-N,11554076.0,"cid is 11554076,compound_name is N-Isoxazol-3-Yl-4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxo-Quinazolin-3-Yl]benzamide,cid_paras is 11554076,Molecular_Weight is 444.5,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 444.19098865,Monoisotopic_Mass is 444.19098865,Topological_Polar_Surface_Area is 94.3,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 755,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",CHEMBL2031461,,352073.0
+[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,0.98,HZLLPPSEGLYDSB-IBGZPJMESA-N,,,CHEMBL1807827,,331263.0
+[C][C][C][NH1][C][=N][C][Branch2][Ring1][Ring1][S][C][=C][N][=C][C][=C][C][=N+1][Branch1][C][O-1][C][Ring1][#Branch1][=C][Ring1][O][=N][C][Branch1][O][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][Cl],CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl,2.0,UIZFNZSXBOVZDP-LLVKDONJSA-N,,,CHEMBL2331843,,
+[O][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1(C(=O)Nc2ccccc12)c3ccccc3,1.71,CYPJCGXWLXXEHL-UHFFFAOYSA-N,,,CHEMBL1350030,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],NC(=O)c1ccccc1O,1.09,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][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OCC(CO)NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,2.61,QHFYTBUNXCPOFD-UHFFFAOYSA-N,11754770.0,"cid is 11754770,compound_name is 2-chloro-N-(1-{[(1,3-dihydroxypropan-2-yl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6H-thieno[2,3-b]pyrrole-5-carboxamide,cid_paras is 11754770,Molecular_Weight is 476.9,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 476.0921187,Monoisotopic_Mass is 476.0921187,Topological_Polar_Surface_Area is 163,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 726,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",CHEMBL233238,,146448.0
+[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][=C][Ring1][P],CC(C)Oc1cc(OCCN2CCOCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,3.68,BCHOPQZXYFIQMM-UHFFFAOYSA-N,11974214.0,"cid is 11974214,compound_name is N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(morpholin-4-yl)ethoxy]-5-(propan-2-yloxy)quinazolin-4-amine,cid_paras is 11974214,Molecular_Weight is 486.9,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 486.1669977,Monoisotopic_Mass is 486.1669977,Topological_Polar_Surface_Area is 87.2,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 643,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",CHEMBL436968,,134708.0
+[Br][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Brc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.12,AQGUNNOFRISWLL-HZPDHXFCSA-N,,,CHEMBL2163584,,364111.0
+[N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(Cc1ccccc1)c2ccccc2,1.32,DTGGNTMERRTPLR-UHFFFAOYSA-N,,,CHEMBL351811,,
+[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)CCCCCN=C(N)N)cc1,2.41,YKGYIDJEEQRWQH-UHFFFAOYSA-N,3447.0,This molecule is a benzoate ester.,CHEMBL87563,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1],COc1ccc2c(c1)[nH]c3c(C)nccc23,2.9,BXNJHAXVSOCGBA-UHFFFAOYSA-N,5280953.0,"This molecule is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman.",CHEMBL269538,,
+[C][C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N],Cc1cc(ccc1O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)C(=O)N,2.23,DIBOAEDLUWGCBT-PMOLBWCYSA-N,,,CHEMBL1224215,,228554.0
+[O][C][C][N][C][C][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2],OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1,1.79,FQMZXMVHHKXGTM-UHFFFAOYSA-N,,,CHEMBL562308,,196182.0
+[Cl][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2],Clc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)c1,2.74,XOFURTMJFUZZKK-INIZCTEOSA-N,,,CHEMBL2036763,,353106.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],COc1ccccc1CNCCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,0.91,PLQWTOQXQJAHBY-QHCPKHFHSA-N,,,CHEMBL1945299,,343431.0
+[C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][S][C][=Ring1][Branch1][Cl][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],Cn1ncc(Cl)c1c2cc(sc2Cl)C(=O)N[C@H](CN)Cc3cccc(F)c3,2.99,AFJRDFWMXUECEW-LBPRGKRZSA-N,46843057.0,This molecule is a member of amphetamines.,CHEMBL2219422,,
+[N][C][=N][C][Branch1][C][O][=C][N][=C][N][Branch1][=Branch1][C][O][C][C][O][C][Ring1][#Branch2][=N][Ring1][#C],Nc1nc(O)c2ncn(COCCO)c2n1,-1.42,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,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][=Branch1],CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3cccc(Cl)c3Cl)CC1,3.6,KPWSJANDNDDRMB-QAQDUYKDSA-N,11154555.0,"This molecule is an atypical antipsychotic used in the treatment of schizophrenia and manic or mixed episodes of bipolar disorder. This molecule has been associated with a low rate of serum aminotransferase elevations during therapy, but it has not been linked to instances of clinically apparent acute liver injury.",CHEMBL2028019,,
+[O][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1c[nH]nc1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,3.34,IGYNNXYCDMNULT-LLVKDONJSA-N,,,CHEMBL2207658,,370392.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][F][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1,3.21,RECBFDWSXWAXHY-IAGOWNOFSA-N,11394238.0,This molecule has been used in trials studying the treatment of Major Depressive Disorder.,CHEMBL2068839,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccncc4)C3=O,-0.16,HXAUOPBEYSUYJM-UHFFFAOYSA-N,,,CHEMBL118755,,70258.0
+[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][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,1.87,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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][C][C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4CCOc34)n2)c1,3.0,QAUBUHQKFKUNIZ-UHFFFAOYSA-N,,,CHEMBL1270772,,232668.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CS(=O)(=O)c1ccc(s1)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,2.86,AJUWTQZJBKWQNV-CYBMUJFWSA-N,,,CHEMBL2208426,,370606.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1],COc1cccc(c1)S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23,-0.42,LTZIPSVUUPYNGF-UHFFFAOYSA-N,,,CHEMBL1917448,,339126.0
+[Cl][C][=C][C][=C][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1,1.48,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][C][=O][C][C][C][C][N][N][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OC(=O)CCCCn1nnc(n1)c2ccc(cc2)C(=O)N3CCC(CC3)N4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,1.6,LGNOCEJCJLXMEA-UHFFFAOYSA-N,,,CHEMBL2171029,,365598.0
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ccncc5s4,1.6,PKKSDDOTWDEHSA-HZPDHXFCSA-N,,,CHEMBL2070950,,357548.0
+[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][N][Branch1][#C][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S],O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCN(Cc5ccc6OCOc6c5)CC4,2.5,LADMKWAPNBPLOH-UHFFFAOYSA-N,,,CHEMBL1486517,,
+[C][C][N][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCN1CCOC(C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,2.1,NMHTYHFKNNSTEZ-UHFFFAOYSA-N,,,CHEMBL2036779,,353120.0
+[O][=C][C][O][C][Branch2][Ring2][=Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][=C][C][C][C][Ring1][Ring1],O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cccnc5c4)CN1C6CC6,3.24,OGGOWHOQMIINAZ-UHFFFAOYSA-N,,,CHEMBL2147032,,361486.0
+[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@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4,3.05,JFGLOXKNWPNMQT-CQSZACIVSA-N,,,CHEMBL1907764,,337008.0
+[N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N],NC(=N)NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N,-0.51,VRACERXXOWLDMB-UHFFFAOYSA-N,,,CHEMBL1962616,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],Oc1ccccc1OCC(=O)NC2CCCC2,2.31,FRHMPYYZNQSQKA-UHFFFAOYSA-N,8002585.0,"cid is 8002585,compound_name is N-cyclopentyl-2-(2-hydroxyphenoxy)acetamide,cid_paras is 8002585,Molecular_Weight is 235.28,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 235.12084340,Monoisotopic_Mass is 235.12084340,Topological_Polar_Surface_Area is 58.6,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 251,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 >35.3[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1366397,,
+[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][N][C][C][Ring1][=Branch1],Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)C5CCNCC5,1.58,NSYQKMCQOMBSNE-UHFFFAOYSA-N,,,CHEMBL393348,,
+[C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc2ccc(OC)cc2,0.4,VVVQUPAWRFBZMZ-INIZCTEOSA-O,,,CHEMBL2021706,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][=Ring1][#Branch2],Oc1ccc(cc1)c2oc3cc(O)ccc3n2,3.3,PDCFEVXISBNCNF-UHFFFAOYSA-N,,,CHEMBL187673,,112613.0
+[N][C][=Branch1][C][=O][C][S][C][=Branch2][Ring1][#C][=C][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][S][C][=Ring1][Branch1],NC(=O)c1sc(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c3ccsc3,2.39,BQZOJRKIOQHISH-UHFFFAOYSA-N,,,CHEMBL1555870,,300750.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,3.38,IRTOLAPZUOTDMC-UHFFFAOYSA-N,24763199.0,"cid is 24763199,compound_name is 1-(4-(2,4-Dichlorophenyl)piperazin-1-yl)-2-(pyridin-4-ylmethoxy)ethanone,cid_paras is 24763199,Molecular_Weight is 380.3,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 379.0854322,Monoisotopic_Mass is 379.0854322,Topological_Polar_Surface_Area is 45.7,""Unit"":""Ų"",Heavy_Atom_Count is 25,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",CHEMBL1289233,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5oncc5)ccc4C,1.75,WXNZQVYLCGNHQK-UHFFFAOYSA-N,,,CHEMBL2031235,,352018.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],CS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-0.51,ZKUCQWGFICXSOS-UHFFFAOYSA-N,15982149.0,"cid is 15982149,compound_name is 6-{[(1-{2-[6-(Methylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}piperidin-4-yl)amino]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15982149,Molecular_Weight is 515.6,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 515.18385484,Monoisotopic_Mass is 515.18385484,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 905,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",CHEMBL1824036,,333942.0
+[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C,1.67,ISJSHQTWOHGCMM-NDEPHWFRSA-N,,,CHEMBL107955,,62746.0
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][NH1][C][=Ring1][Branch1],CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cc[nH]c4,1.73,NNSLEHYATBPAJW-UHFFFAOYSA-N,,,CHEMBL445496,,178276.0
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring1][P],CC1(C)CC(=O)c2c(N)c3ccccc3nc2C1,3.0,RFXDMILSJZCTDQ-UHFFFAOYSA-N,,,CHEMBL1478435,,281085.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][Cl][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][=C][Ring1][P][Ring1][=C],C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OCC4CC45CC5)nc23,3.68,WDTSSALOOMICKS-IPBXDBHBSA-N,,,CHEMBL1807860,,
+[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][O][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][=N],CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1,2.77,CZCROGVITASFKE-NSHDSACASA-N,,,CHEMBL515062,,187251.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],CCS(=O)(=O)c1ccc(c(F)c1)c2cc(Cl)ccc2OCC(=O)O,-0.92,MNOSYFBXUCZGCA-UHFFFAOYSA-N,,,CHEMBL1778644,,
+[C][S+1][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],C[S+]([O-])CCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.17,ITZHANABIRXRJA-UHFFFAOYSA-N,10478142.0,"cid is 10478142,compound_name is 3,4-dihydro-2-quinolone (DHQ) derivative, 6,cid_paras is 10478142,Molecular_Weight is 436.0,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 435.0478115,Monoisotopic_Mass is 435.0478115,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 652,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",CHEMBL232433,,146436.0
+[Cl][C][=C][Branch1][#C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1c(ccnc1N2CCNCC2)C(=O)NCC34CC5CC(CC(C5)C3)C4,1.77,VGSCCXHEFUGWKB-UHFFFAOYSA-N,,,CHEMBL562698,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][C][C][N][Branch1][Branch2][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],COc1ccc(cc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,1.85,ZUHYPWOELKBVCM-MISYRCLQSA-N,,,CHEMBL2172005,,365889.0
+[O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.42,YSQQOGOBORIIMG-OAHLLOKOSA-N,,,CHEMBL2207666,,370400.0
+[N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1],Nc1cc(cc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)c3nnn[nH]3,0.2,LHVITJKAAOBDHR-UHFFFAOYSA-N,,,CHEMBL2031562,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3,1.2,SMUGAZNLKPFBSB-UHFFFAOYSA-N,,,CHEMBL415521,,76166.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][Ring1][S],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N(C)C)n2,3.51,WMEWCRUOYDVJLT-UHFFFAOYSA-N,,,CHEMBL476518,,181756.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4,3.73,VXQCCZHCFBHTTD-HNNXBMFYSA-N,3602027.0,"cid is 3602027,compound_name is 1-(4-Fluorobenzoyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidine,cid_paras is 3602027,Molecular_Weight is 369.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 369.12888312,Monoisotopic_Mass is 369.12888312,Topological_Polar_Surface_Area is 59.2,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 508,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",CHEMBL381055,,
+[C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][=C][Branch1][C][O][C][=Branch1][O][=C][Branch1][C][C][C][=C][Ring1][S][Ring1][Branch2][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],CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O,2.75,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][Ring1][C][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],CN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,2.44,AEQYZGAQFDSQIR-UHFFFAOYSA-N,,,CHEMBL110999,,
+[C][C][N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][=N][Ring2][Ring1][=N],CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1,3.88,VCWSLEWLUZQPBS-UHFFFAOYSA-N,24758982.0,"cid is 24758982,compound_name is N-(1-ethylpyrazol-4-yl)-2-[4-(6-fluoroquinolin-4-yloxy)-2-methoxyphenyl]acetamide,cid_paras is 24758982,Molecular_Weight is 420.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 420.15976871,Monoisotopic_Mass is 420.15976871,Topological_Polar_Surface_Area is 78.3,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 597.0,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",CHEMBL2023475,,350911.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F,1.48,TWQLKZBGMZYROY-UHFFFAOYSA-N,,,CHEMBL325503,,66287.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#C][C][=N][C][=N][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24,0.92,HJGFPNFAFSFDNN-UHFFFAOYSA-N,,,CHEMBL1682283,,320227.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][N][=C][Branch2][Ring1][Branch1][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],CCS(=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1,2.0,KFQGCVGSHWAFGW-UHFFFAOYSA-N,11562233.0,"cid is 11562233,compound_name is 1-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1Hbenzimidazol-6-yl}methyl)pyrrolidine-2,5-dione,cid_paras is 11562233,Molecular_Weight is 490.5,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 490.13109099,Monoisotopic_Mass is 490.13109099,Topological_Polar_Surface_Area is 131,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 869,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",CHEMBL595122,,207835.0
+[O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][#C][=Ring1][=Branch1],Oc1ccc(CCNCCCS(=O)(=O)NCCSCCc2ccccc2)c3sc(O)nc13,1.77,XBQSEEQOGGDRKW-UHFFFAOYSA-N,,,CHEMBL111350,,
+[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5N=CC(=O)NC5=O,2.1,HMZMHYDSYWEFGN-UHFFFAOYSA-N,,,CHEMBL551170,,
+[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],CCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,1.38,ODBRXBIBFOZAFT-UHFFFAOYSA-N,,,CHEMBL373351,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O,2.54,GKKOWDZJMOVEBY-SANMLTNESA-N,,,CHEMBL2158772,,363376.0
+[C][N][C][=Branch1][C][=O][C][=N][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F,2.8,GEYLKEHPEKRUTC-UHFFFAOYSA-N,,,CHEMBL2152252,,362354.0
+[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1nccs1)c2ccccc2,2.43,SCQBDADQAVXTMZ-UHFFFAOYSA-N,,,CHEMBL90846,,
+[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],Fc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)nc2,3.64,CKJLMDNPUIQPTG-UHFFFAOYSA-N,,,CHEMBL2046684,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCCC3)c(Cc4ccccc4C(F)(F)F)sc12,4.14,IBZDYOYWDNLTHN-UHFFFAOYSA-N,24825254.0,"cid is 24825254,compound_name is 5-(cyclohexylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825254,Molecular_Weight is 510.6,XLogP3 is 7.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 510.16225501,Monoisotopic_Mass is 510.16225501,Topological_Polar_Surface_Area is 94.2,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 744.0,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",CHEMBL377309,,126981.0
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCNCC5,2.4,WDDCSCYJPKDFON-UHFFFAOYSA-N,,,CHEMBL1809061,,331683.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,0.3,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,,
+[O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][NH1][C][=Branch2][Ring1][=Branch2][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],OC(=O)c1cncc(c1)c2cnc3[nH]c(cc3c2n4ccc(n4)C(F)(F)F)C(=O)NC5CC5,-0.98,RQFOOLLFBDPYCK-UHFFFAOYSA-N,,,CHEMBL2059373,,355767.0
+[N][C][=Branch1][C][=O][C][S][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=O)c1sc(cc1N)c2ccc(Cl)cc2,3.3,MQYJPACEBWKWEH-UHFFFAOYSA-N,,,CHEMBL444884,,127461.0
+[C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],CN1C(=O)N(Cc2ccc(Br)cc2)c3ccccc13,2.81,UOBXJBRVEDGTQK-UHFFFAOYSA-N,,,CHEMBL1701081,,
+[N][C][=N][C][=C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1],Nc1nc2cc3CCN(Cc4cccc(F)c4)CCc3cc2s1,3.3,JGVMWDMAURDGRG-UHFFFAOYSA-N,,,CHEMBL2326478,,378378.0
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],COc1ccc(Cl)cc1C(=O)Nc2nc3ccccc3[nH]2,4.05,ORQJJWYENVQNLT-UHFFFAOYSA-N,,,CHEMBL1595582,,310817.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][=Branch2][=C][Ring1][P][C][Ring2][Ring1][#Branch2][=O][C][=N][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6nc(cn6C)S(=O)(=O)C,2.64,RJSRKFGJQVEDGE-UHFFFAOYSA-N,,,CHEMBL467148,,
+[C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],CN(CCN(C)C(=O)CCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,2.59,XQAMTRGICPPPJO-UHFFFAOYSA-N,,,CHEMBL111732,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC4)S(=O)(=O)C,2.82,BDLUIKGKNQFJIO-UHFFFAOYSA-N,,,CHEMBL387265,,133786.0
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],CC1(C)C(=O)Nc2ccccc12,2.3,KEZHRKOVLKUYCQ-UHFFFAOYSA-N,,,CHEMBL1643349,,317344.0
+[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)c2c1,0.48,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][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3cc(C)nc4ccccc34,2.88,KVCYQUSTHLAQDN-UHFFFAOYSA-N,,,CHEMBL211677,,
+[C][C][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],C1CN(CCO1)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc(c2)N6CCOCC6,3.05,VDTQYGNZODTYOJ-UHFFFAOYSA-N,,,CHEMBL1271187,,232863.0
+[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][=Branch1][P][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][#N],CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N,3.08,HLZVKJIKNRQXFG-UHFFFAOYSA-N,,,CHEMBL471757,,173452.0
+[O][=C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3CNc4ccccc4,2.4,UMHSZDAKIVGDNR-AWEZNQCLSA-N,,,CHEMBL1907830,,337040.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,3.49,KVXXRVKZSKFWAL-UHFFFAOYSA-N,,,CHEMBL1545637,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3,0.49,VEDPQGGGGHKSLY-UHFFFAOYSA-N,,,CHEMBL1689109,,
+[N][C][NH1][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch2][Ring1][#Branch1],Nc1[nH]nc2cccc(Cl)c12,1.92,QPLXQNVPEHUPTR-UHFFFAOYSA-N,313444.0,This molecule is a member of indazoles.,CHEMBL1333961,,
+[C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C,1.4,UMUPQWIGCOZEOY-JOCHJYFZSA-N,178024.0,"This molecule is an orally bioavailable, small molecule, non-peptide growth hormone secretagogue (GHS). Upon administration, ibutamoren promotes the release of growth hormone (GH) from the pituitary gland, thereby increasing plasma GH levels. This may counteract GH deficiency. GH plays an important role in many biological processes.",CHEMBL13817,,4516.0
+[C][C@H1][C][C@H1][Branch1][#Branch1][C][N][Ring1][Branch1][C][#N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Br],C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c2cc(Br)ccc2Br,2.13,XOGLUHPWGGYHRM-WCBMZHEXSA-N,,,CHEMBL1672434,,319877.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)NC(=O)Nc1ccc(cc1)c2c(N)nc(N)nc2COCc3ccccc3,3.09,MLBYOWASRACYDH-UHFFFAOYSA-N,,,CHEMBL212761,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][Branch2][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccoc3Cl)c(OC)c1,2.36,UBCLFGRFYAFENF-CKAQCJTGSA-N,,,CHEMBL513370,,
+[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][N][=C][Ring1][=N][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ccc(F)cn3,2.51,KJMALBRUCRDMTE-JTQLQIEISA-N,,,CHEMBL576257,,204202.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,3.29,DVDLZLUKYIFIOR-UHFFFAOYSA-N,,,CHEMBL2062563,,355953.0
+[C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][S][=O],CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,2.87,PWHFKCGURZTUMH-UHFFFAOYSA-N,,,CHEMBL2087850,,358389.0
+[C][C][C][N][C][C@H1][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],CCCNC[C@H](O)COc1ccccc1C(=O)CCc2ccccc2,1.69,JWHAUXFOSRPERK-SFHVURJKSA-N,184820.0,This molecule is under investigation in clinical trial NCT02710669 (New Formulations of Propafenone to Treat Atrial Fibrillation).,CHEMBL1322675,,
+[F][C][=C][C][=C][Branch2][Ring2][C][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch2][C][C][=N][NH1][C][=Ring1][Branch1],Fc1ccc(Oc2cc(F)c(cc2F)S(=O)(=O)Nc3ncc(Cl)s3)c(c1)c4cn[nH]c4,2.7,WJXVESSVZNHCHH-UHFFFAOYSA-N,,,CHEMBL2323303,,376642.0
+[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Ring2][Ring2][=Branch1][=O],CC1=CN([C@H]2CCCN(C2)[C@H](CC3CCOCC3)c4ccc(C(=O)O)c(Oc5cccc(Cl)c5)c4)C(=O)NC1=O,-0.25,SJVBLLCXDBZHFN-JYFHCDHNSA-N,,,CHEMBL2179285,,
+[C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],CC(=O)Nc1nc(cs1)c2cccs2,2.77,FTTSLLHZAUHMCX-UHFFFAOYSA-N,,,CHEMBL1333251,,
+[O][=C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],O=C1N(Cc2ccccc12)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3,4.1,ZSOZYBIDCNHWSW-UHFFFAOYSA-N,,,CHEMBL27364,,12641.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][N][=C][Branch1][=Branch1][C][=C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4nc(cc4C)C(F)(F)F,-0.88,CUFNPWIVKPZKPX-UHFFFAOYSA-N,,,CHEMBL2059374,,355768.0
+[O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccccc1F)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.58,YFTFPJHCROIDGR-VWLOTQADSA-N,,,CHEMBL2158839,,363427.0
+[C][O][C][=C][C][=C][C][=Branch1][#C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O,3.9,SIZZKZXYIRZRTK-UHFFFAOYSA-N,928685.0,"CID is 928685,compound_name is 4-(6,7-Dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol,cid_paras is 928685,Molecular_Weight is 311.3,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 311.11575802,Monoisotopic_Mass is 311.11575802,Topological_Polar_Surface_Area is 71.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 393.0,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",CHEMBL1549615,,
+[C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][Ring2][N][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3,4.15,AKOYDZUCVDUCOH-UHFFFAOYSA-N,,,CHEMBL1716201,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][S],[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccc(cc3)C(=O)N4CCCC4)N5C(=O)CCCC5=O)cc2,2.31,OIQHRVDVWJFKNA-UHFFFAOYSA-N,,,CHEMBL335707,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][O][=O],Oc1ccc(cc1)C2=Cc3cccc(O)c3OC2=O,2.8,HXOYIYQATHNBKZ-UHFFFAOYSA-N,,,CHEMBL1777848,,
+[O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,1.58,VTIFNIOOCLEWLJ-UHFFFAOYSA-N,,,CHEMBL2158826,,363414.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][=N][C][=C][Ring2][Ring1][#Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F,2.19,IBQDZKBTVFJMSQ-UHFFFAOYSA-N,,,CHEMBL476993,,181844.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NC4CCCCC4,0.8,PYOYGEPMAQZLDH-UHFFFAOYSA-N,,,CHEMBL1916084,,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],Cn1cncc1c2c3C(=O)N(C4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67,3.53,MQIWUOJGLGRHGX-UHFFFAOYSA-N,,,CHEMBL2087851,,358390.0
+[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#C][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(F)c4)c3)C(=O)NC1=O,1.6,FFAVSHSPQVRIMO-INIZCTEOSA-N,,,CHEMBL2331748,,
+[C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N2CCCC2,2.49,DAZSWUUAFHBCGE-KRWDZBQOSA-N,10447660.0,"cid is 10447660,compound_name is IL-1R Antagonist,cid_paras is 10447660,Molecular_Weight is 302.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 302.199428076,Monoisotopic_Mass is 302.199428076,Topological_Polar_Surface_Area is 49.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 369,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",CHEMBL429330,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],COc1ccccc1C(=O)Nc2nc3ccccc3s2,3.61,UPIAKWZLXTWRNR-UHFFFAOYSA-N,,,CHEMBL1524929,,292906.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4occc4,3.34,WHTLGYSYQOXZMI-UHFFFAOYSA-N,,,CHEMBL1624252,,
+[O][=C][C][C][C][C][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1CCCc2nc(ccc12)C#Cc3ccccc3,3.53,XOUDFZJCSDKXLG-UHFFFAOYSA-N,,,CHEMBL252956,,157684.0
+[C][Branch2][Ring1][N][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(CCNc1cc(nc2ccccc12)c3ccccc3)CNc4cc(nc5ccccc45)c6ccccc6,3.65,FNYTYGMKXFYOIH-UHFFFAOYSA-N,,,CHEMBL530184,,
+[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch1][S][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][N],CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1,3.99,BFPCQWHCVRJEKL-GJWPJNNNSA-N,,,CHEMBL250687,,156372.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.19,SKQZYGXREOYGMD-NUZGMZIFSA-N,,,CHEMBL1223952,,228447.0
+[O][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CN1CCCCC1)(C(=O)c2ccccc2)c3ccccc3,3.41,ZYMMGYFMZMBYCB-UHFFFAOYSA-N,,,CHEMBL1896037,,
+[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][C][C][S][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][=C],CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,0.86,PMJJWQOFHOTBIY-NRFANRHFSA-N,,,CHEMBL1807824,,331260.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],CN1CCN(CC1)S(=O)(=O)c2ccc(c(C)c2)c3cnc(N)c(n3)C(=O)Nc4cccnc4,2.6,MQQYTHLICOANLK-UHFFFAOYSA-N,,,CHEMBL2182002,,368616.0
+[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,2.15,WCWLSNGOKLMMBH-KRWDZBQOSA-N,,,CHEMBL515311,,181823.0
+[C][N][Branch1][C][C][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],CN(C)c1nc(nc(n1)N(C)C)N(C)C,2.44,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,2123.0,"This molecule is a colorless crystalline solid. Insoluble in water. (NTP, 1992)",CHEMBL1455,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][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][Branch1],COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,3.2,IXKWTAAJCJAUIL-UHFFFAOYSA-N,364704.0,"CID is 364704,compound_name is Methyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate,cid_paras is 364704,Molecular_Weight is 345.3,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 345.12123733,Monoisotopic_Mass is 345.12123733,Topological_Polar_Surface_Area is 83.1,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 435.0,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",CHEMBL2005730,,
+[O][C][=N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][N][=C][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],OC1=NC(=O)CN1N=Cc2oc(cc2)c3ccc(cc3)[N+](=O)[O-],1.35,OZOMQRBLCMDCEG-UHFFFAOYSA-N,2952.0,"Crystals (in aqueous DMF). (NTP, 1992)",CHEMBL1741132,,
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCC4)c5ccc(Cl)cc5,1.3,PUOMPMDYBUMBMJ-UHFFFAOYSA-N,,,CHEMBL2325994,,378080.0
+[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CS(=O)(=O)c1ccccc1)c2ccccc2,1.86,DREVPGKOIZVPQV-UHFFFAOYSA-N,,,CHEMBL379738,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C],Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C,1.79,IGXXJZSHANKJAD-UHFFFAOYSA-N,,,CHEMBL2171048,,365617.0
+[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C],COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C,4.21,HMFZJPXGIJLMTJ-UHFFFAOYSA-N,,,CHEMBL341226,,78539.0
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1],O=C(Cc1ccccc1)Nc2nccs2,2.5,HYRZQLIFVQELLP-UHFFFAOYSA-N,,,CHEMBL227897,,
+[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O],O=C(Nc1cccc2cccnc12)[C@@H]3CC[C@H](CC3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O,3.94,CSNYIKOIPYUMPR-AQKQGEKGSA-N,,,CHEMBL1956163,,
+[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1cccc2ccccc12)Nc3ccccc3,3.9,ZWXQQJHQVLYBOC-UHFFFAOYSA-N,,,CHEMBL1875368,,
+[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,-0.84,IMYZQPCYWPFTAG-UHFFFAOYSA-N,4032.0,This molecule is a primary aliphatic amine.,CHEMBL267936,,
+[N][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][=N][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F,0.31,MFFMDFFZMYYVKS-SECBINFHSA-N,4369359.0,"This molecule is a dipeptidyl peptidase-4 (DPP-4) inhibitor which is used in combination with diet and exercise in the therapy of type 2 diabetes, either alone or in combination with other oral hypoglycemic agents. Only rare isolated reports of liver injury due to sitagliptin have been published.",CHEMBL1422,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],3.46,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,,
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=N][S][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3nc(N)sc13,1.73,NJGJIFFXQVCHPF-ZCFIWIBFSA-N,,,CHEMBL390191,,147019.0
+[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5,3.23,WZMVQZJKOVPVGZ-XIFFEERXSA-N,,,CHEMBL330366,,55358.0
+[C][C@@H1][Branch2][Ring2][=N][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5cscn5)c3)c12)C(=O)N6CCOCC6,2.81,OPUMJZOXVSSCCU-QGZVFWFLSA-N,,,CHEMBL404327,,159722.0
+[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],O=S(=O)(Nc1cccnc1)c2cccs2,0.54,DJOJRYLDSBEZMU-UHFFFAOYSA-N,,,CHEMBL225510,,
+[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23,3.22,USRWELRPHGNMMU-UHFFFAOYSA-N,,,CHEMBL1707308,,
+[C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][S][Ring1][=C],CCCc1nc2c(N)nc3ccccc3c2s1,4.09,NFYMGJSUKCDVJR-UHFFFAOYSA-N,,,CHEMBL512901,,174330.0
+[O][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][Ring2][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,0.78,ZJSUEWDIHUPPRO-UHFFFAOYSA-N,150718.0,This molecule is a harmala alkaloid.,CHEMBL442956,,3685.0
+[C][O][C][=C][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC,2.36,FZMQADBJHYOBEO-UHFFFAOYSA-N,,,CHEMBL1624560,,
+[O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],OC1=C(C(=O)Nc2cc(Cl)ccc12)c3cccc(Oc4ccccc4)c3,2.96,FLVRDMUHUXVRET-UHFFFAOYSA-N,54682505.0,This molecule is a member of quinolines.,CHEMBL31741,,14243.0
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][N],CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13,4.2,OMVZTYQJJUGVPF-UHFFFAOYSA-N,,,CHEMBL1547746,,298662.0
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][Ring1],COc1ccc(CNC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,3.6,JNJVLJAMVUUPMQ-UHFFFAOYSA-N,,,CHEMBL181858,,108447.0
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4,2.9,OZVUSEVFXCWUBV-CQSZACIVSA-N,,,CHEMBL1907763,,337007.0
+[C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],CN(c1cccc(CO)c1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,2.6,LWLYTBIEINCWJQ-UHFFFAOYSA-N,,,CHEMBL1762528,,324238.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=N][S][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3NC(=O)Sc13,1.73,KFHSDCXNOPXKDP-ZCFIWIBFSA-N,,,CHEMBL402728,,165511.0
+[C][N][N][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](COc5ccon5)OC4=O,1.24,INDSFRHHAWVRGR-CQSZACIVSA-N,,,CHEMBL1760962,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][O][C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4OCOc34)n2)c1,2.83,YZQWWQPQOLRGER-UHFFFAOYSA-N,,,CHEMBL1270569,,232564.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4F,1.97,WALAZKGCOOBYMC-NSHDSACASA-N,,,CHEMBL1288102,,234173.0
+[C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],CCN(C(=O)c1oc(cc1)c2ccc(Cl)cc2)c3ccc(cc3)N4CCNCC4,3.3,ZQXYAXCRCBTDIH-UHFFFAOYSA-N,,,CHEMBL2017459,,349459.0
+[O][=C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2],O=C(CCN1CCCCC1)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26,2.9,FTIOAHBUNMIIED-UHFFFAOYSA-N,,,CHEMBL1630130,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3occc3,2.17,KBIJOMUAIJBJRE-UHFFFAOYSA-N,2167092.0,"CID is 2167092,compound_name is 1-(2-Furoyl)-4-[(4-methylphenyl)sulfonyl]piperazine,cid_paras is 2167092,Molecular_Weight is 334.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 334.09872823,Monoisotopic_Mass is 334.09872823,Topological_Polar_Surface_Area is 79.2,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 515.0,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",CHEMBL1560812,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=N][Ring1][#C],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3F)cn2,3.6,KNLSFFCJVSXZSY-UHFFFAOYSA-N,,,CHEMBL2086679,,
+[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1,3.7,FPLBRXAWDYUOGG-UHFFFAOYSA-N,,,CHEMBL1586839,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)c2nc(O)nc(O)c2C=C1c3ccccc3)C(=O)C(F)(F)F,1.88,ZNHHLURDTJYWSY-UHFFFAOYSA-N,10528103.0,"cid is 10528103,compound_name is N-(3,3,3-Trifluoro-1-isopropyl-2-oxo-propyl)-2-((R)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)-acetamide,cid_paras is 10528103,Molecular_Weight is 464.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 464.13075421,Monoisotopic_Mass is 464.13075421,Topological_Polar_Surface_Area is 125,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 948,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",CHEMBL13863,,4787.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.11,SKQZYGXREOYGMD-ZKTXZKFHSA-N,,,CHEMBL1223953,,228448.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][=N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)n[nH]c3C)c2C(=O)N4C[C@H](O)CO4,1.07,ISIVOJWVBJIOFM-ZDUSSCGKSA-N,,,CHEMBL375166,,136191.0
+[O][=C][N][Branch2][Ring1][=C][C][=Branch2][Ring1][Ring1][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(C(=Nc2c1cnn2c3ccccc3)c4occc4)c5ccccc5,3.29,ODPYXSLKKHJWGY-UHFFFAOYSA-N,,,CHEMBL1442709,,
+[Cl][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][S][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)C4=CNC(=O)c5ccccc45)cc1Cl,3.51,CCJZAFYMSHLKFH-UHFFFAOYSA-N,,,CHEMBL2171020,,365589.0
+[C][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.87,IGDZHDGNJOJQBX-UHFFFAOYSA-N,15983550.0,"cid is 15983550,compound_name is 6-[({1-[2-(6-Methoxy-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15983550,Molecular_Weight is 467.5,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 467.21686904,Monoisotopic_Mass is 467.21686904,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 718,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",CHEMBL1824044,,333949.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Ring1][S][C][C][O],Nc1ncnc2c1nc(Sc3nc4cccc(Cl)c4s3)n2CCO,2.37,LLBOKJHIOONDOB-UHFFFAOYSA-N,11850899.0,"cid is 11850899,compound_name is 2-[6-Amino-8-(7-chloro-benzothiazol-2-ylsulfanyl)-purin-9-yl]-ethanol,cid_paras is 11850899,Molecular_Weight is 378.9,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 378.0124290,Monoisotopic_Mass is 378.0124290,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 452,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",CHEMBL209522,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C],COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2cc1OC,3.6,BLVTUXCPBJQIGY-UHFFFAOYSA-N,,,CHEMBL184052,,110739.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1ccccc1C(=O)N2CCN(CC2)c3ccccn3,2.18,KJBLAJPEXZWVRS-UHFFFAOYSA-N,,,CHEMBL1448915,,
+[O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4Cl)CC2,2.6,NHOMRPYETSURDH-DEOSSOPVSA-N,,,CHEMBL2158779,,363383.0
+[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][N][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N],COc1ccc(c(OC)c1)c2cncc(CNC3CCCC3)n2,2.14,MTJGBTGRJLZQTP-UHFFFAOYSA-N,,,CHEMBL1779001,,326764.0
+[C][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][Branch2][C][C][C][=C][Branch2][Ring2][Ring1][NH1][C][S][C][=Branch1][#Branch1][=C][C][Ring1][Branch2][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring2][Ring2],COC1CCN(CC1)C(=O)C2CCN(CCc3c([nH]c4sc(cc34)C(C)(C)C(=O)N5C6CCC5CC6)c7cc(C)cc(C)c7)CC2,4.09,MEWSGCMVRSEDNY-UHFFFAOYSA-N,,,CHEMBL250389,,157095.0
+[C][N][C][C][Branch1][=Branch1][C][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],C1NCC(CC=C1)c2oc3ccccc3c2,1.94,IHFKHNCURWJDHC-UHFFFAOYSA-N,,,CHEMBL2326690,,378463.0
+[O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CC(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.48,MAWNODXTLNGOAA-OAHLLOKOSA-N,,,CHEMBL2208434,,370614.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][O][=C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C(C)C)NC(=O)OCc2ccccc2)C(=O)C(F)(F)F,2.63,AAQMXARWZZCRRO-UHFFFAOYSA-N,10435916.0,"cid is 10435916,compound_name is {2-Isopropyl-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester,cid_paras is 10435916,Molecular_Weight is 496.5,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 496.19335446,Monoisotopic_Mass is 496.19335446,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 877,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",CHEMBL11334,,3192.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][#C][N][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N],CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(CCOC)CC2)c3cccc(NC(=O)C4CC4)c3,2.35,QUWPLISUQKXNEA-HHHXNRCGSA-N,,,CHEMBL1939743,,342488.0
+[C][N][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,1.9,WVRQXMMOQUSLPJ-UHFFFAOYSA-N,6539028.0,"cid is 6539028,compound_name is Sulfonamide deriv. 3e,cid_paras is 6539028,Molecular_Weight is 451.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 451.17904424,Monoisotopic_Mass is 451.17904424,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 678,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",CHEMBL71044,,
+[C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],Cc1nc2ncnn2c(O)c1CCOC(=O)c3c(F)cccc3F,0.16,MKPDCHGZICKQCA-UHFFFAOYSA-N,,,CHEMBL1600648,,
+[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Ring1][P][N],COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)S(=O)(=O)C)nc2N,2.08,JRNJNYBQQYBCLE-UHFFFAOYSA-N,6918852.0,"This molecule is an orally bioavailable diaminopyrimidine compound and a cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. CDKs are ATP-dependent serine/threonine kinases that are important regulators of cell cycle progression and are frequently overexpressed in cancerous cells. R547 selectively binds to and inhibits CDKs, especially CDK1/cyclin B, CDK2/cyclin E, and CDK4/cyclin D1. The inhibition of CDKs results in cell cycle arrest, inhibition of tumor cell proliferation, and induction of apoptosis. By inhibiting CDK activity, R547 also reduces phosphorylation of the retinoblastoma (Rb) protein, thereby preventing activation of transcription factor E2F and leading to further suppression of tumor cell proliferation.",CHEMBL384304,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.01,YUVVBGVQWMKSGU-ACDBMABISA-N,,,CHEMBL1224065,,228485.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],Clc1ccc(cc1)c2cn3ccccc3n2,4.0,NGGHEECJTVTTSO-UHFFFAOYSA-N,,,CHEMBL1526499,,
+[C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1C(=O)NC(C1=O)c2ccccc2,1.0,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][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],CN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2,1.8,IYXXHXAZYORMBJ-UHFFFAOYSA-N,,,CHEMBL185315,,110936.0
+[N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(NCc2ccccc2)nc3c1nc(O)n3Cc4ccccc4,3.69,NWUVMADVJMPIJL-UHFFFAOYSA-N,,,CHEMBL380936,,
+[C][C][N][Branch2][Ring2][S][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.44,YBLZDNSYXSHJJF-SSEXGKCCSA-N,,,CHEMBL1951912,,344949.0
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C@@H1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring1][P],Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2,1.7,KAGHJGHSKOXHFD-OKILXGFUSA-N,,,CHEMBL2178946,,367098.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][Ring1][C][O][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F,3.6,FCDRFVCGMLUYPG-ROUUACIJSA-N,132846.0,This molecule is a member of piperidines.,CHEMBL27006,,12846.0
+[C][N][Branch2][Ring2][#C][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][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2],CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4oc5ccccc5n4,2.47,ZZLLEVLMZDJINU-NDEPHWFRSA-N,21700457.0,"cid is 21700457,compound_name is 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid,cid_paras is 21700457,Molecular_Weight is 535.6,XLogP3 is 7.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 12,Exact_Mass is 535.21072103,Monoisotopic_Mass is 535.21072103,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 812.0,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",CHEMBL423026,,88354.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3,3.4,MQJKLSGVNGIUER-UHFFFAOYSA-N,,,CHEMBL1164070,,223116.0
+[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][C][N][C][C][=C][C][Ring1][#Branch1],Clc1ccc(cc1Cl)[C@@H]2CNCC=CC2,1.95,PMLBVCPRUZMORG-JTQLQIEISA-N,,,CHEMBL2321999,,375972.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],COC(=O)c1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1,1.17,QDJOQDJWGUVCQX-UHFFFAOYSA-N,,,CHEMBL226959,,142077.0
+[C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],CCN(CC)c1ncnc2c1ncn2Cc3c(Cl)cccc3Cl,1.25,ITJIOYIWZIUCSN-UHFFFAOYSA-N,,,CHEMBL1528704,,
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CNCC(C5)O6,2.3,PGKJSVHLRWKLSO-UHFFFAOYSA-N,,,CHEMBL1809058,,331680.0
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][B][Ring1][O][O],CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O,-0.4,NTOLEUDARGTNNY-UHFFFAOYSA-N,,,CHEMBL171951,,
+[C][N][C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S],CNc1ccc2ncc(c3cccc(O)c3)n2n1,2.99,MUGLVLYHLQNKGW-UHFFFAOYSA-N,,,CHEMBL1240590,,229097.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1],CC(=O)Nc1cccc(Nc2nc(NC3CC3)n4ncc(C#N)c4n2)c1,2.1,LNLGAIKWRXYMAM-UHFFFAOYSA-N,,,CHEMBL398149,,143663.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F],CN1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F,1.03,IVWVPBNVKQKJHI-UHFFFAOYSA-N,,,CHEMBL521815,,175653.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][Branch1][C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)cnc13,2.89,BJILNBJSTFTMIK-MRVPVSSYSA-N,,,CHEMBL271703,,165379.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=N][C][=C][C][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][#C],OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1,2.58,HHFBDROWDBDFBR-UHFFFAOYSA-N,11712649.0,This molecule is a benzazepine.,CHEMBL259084,,
+[C][C][=C][C][Branch2][Ring1][S][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][O][O][C][C][=Branch1][C][=O][O],Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,2.62,MRCUMHGGUAFXSG-UHFFFAOYSA-N,,,CHEMBL1643194,,317242.0
+[C][C][O][\N][=C][Branch2][Ring2][O][\C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][Branch2][C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4,2.14,ZGDKVKUWTCGYOA-URGPHPNLSA-N,5479787.0,This molecule is a pyridinemonocarboxylic acid and an aromatic carboxylic acid.,CHEMBL78535,,44135.0
+[C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F,1.74,DKUKYMJFBPYFSS-UHFFFAOYSA-N,,,CHEMBL13923,,4772.0
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][O][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5,3.7,WQTKNBPCJKRYPA-OAQYLSRUSA-N,,,CHEMBL397983,,143605.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],COc1cc2nc(Nc3ccc(cc3)[C@@H](C)NC(=O)C)ncc2cc1c4ccncc4,3.11,SPSZPMDJMNJFLD-OAHLLOKOSA-N,,,CHEMBL2335908,,380346.0
+[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],O=C(Nc1nccs1)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4,2.55,DOTNXOZFPLAGNY-GOSISDBHSA-N,11742891.0,"cid is 11742891,compound_name is 2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,3-thiazol-2-yl)propanamide,cid_paras is 11742891,Molecular_Weight is 420.5,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 420.11774960,Monoisotopic_Mass is 420.11774960,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 633,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",CHEMBL517534,,174297.0
+[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1],Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1,3.0,HMWHBHVEAXUNOI-UHFFFAOYSA-N,,,CHEMBL1401353,,261386.0
+[C][C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CCOc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,3.02,NYEZEWLNXPKHNM-UHFFFAOYSA-N,,,CHEMBL1683032,,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3,3.96,QTJIFBIUXXTQPC-UHFFFAOYSA-N,,,CHEMBL1731705,,
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][C][C][C][Ring1][=Branch2][=O][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2,2.48,ZBVKEHDGYSLCCC-UHFFFAOYSA-N,2449.0,This molecule is an organic molecular entity.,CHEMBL70972,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][N][O][C][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S][Cl],Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2)c1Cl,3.14,DLONTNINHYMHFB-CYBMUJFWSA-N,,,CHEMBL2207664,,370398.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ccc(N)nn4,2.47,UCIZAIFZGCLTCQ-UHFFFAOYSA-N,,,CHEMBL2057336,,355142.0
+[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][#C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Cl)ccc12)c3ccccc3)c4ccccc4,3.07,OFJZDPNJBBFIDI-GIFGLUKTSA-N,,,CHEMBL1682962,,
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][C][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1],Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C=C5,3.04,XWTMTWASFBCEMU-UHFFFAOYSA-N,11628328.0,"cid is 11628328,compound_name is N-((4-fluorophenyl)(6-oxo-1,6-dihydropyridin-3-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide,cid_paras is 11628328,Molecular_Weight is 566.6,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 566.23048886,Monoisotopic_Mass is 566.23048886,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 962,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",CHEMBL554332,,198141.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-0.45,KDOSMMYSHYZFQE-UHFFFAOYSA-N,,,CHEMBL1778639,,326661.0
+[C][C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4oc5ccccc5c4,2.1,DMIKXHFASFMLMV-UHFFFAOYSA-N,,,CHEMBL226804,,142068.0
+[C][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=N][O][N][=Ring2][Ring1][Ring2],Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1,1.86,TWJNKGRJIMBKFD-UHFFFAOYSA-N,,,CHEMBL2088098,,358521.0
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S],CCCC(=O)Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,2.81,PXHKZCDUVCOPKT-UHFFFAOYSA-N,10493936.0,"cid is 10493936,compound_name is N-(9,10-Dioxo-9,10-dihydro-phenanthren-2-yl)-butyramide,cid_paras is 10493936,Molecular_Weight is 293.3,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 293.10519334,Monoisotopic_Mass is 293.10519334,Topological_Polar_Surface_Area is 63.2,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 473,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",CHEMBL51257,,25687.0
+[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][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](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3,3.45,UCHDWCPVSPXUMX-TZIWLTJVSA-N,5281040.0,This molecule is an orally available leukotriene receptor antagonist which is widely used for the prophylaxis and chronic treatment of asthma and has been linked to rare cases of clinically apparent liver injury.,CHEMBL787,,
+[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)c4ccccc24)cc1,3.7,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,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,0.88,MQJKPEGWNLWLTK-UHFFFAOYSA-N,2955.0,"This molecule appears as odorless white or creamy white crystalline powder. Slightly bitter taste. (NTP, 1992)",CHEMBL1043,,
+[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,2.21,LOUPRKONTZGTKE-LHHVKLHASA-N,441074.0,"Crystals or white powder. (NTP, 1992)",CHEMBL1294,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][Ring1][O],Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CCC(=O)O)CC3,1.6,MYIZTXKUHCNUET-WKILWMFISA-N,,,CHEMBL2178941,,367093.0
+[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Cc1ccccc1,0.3,LSBDFXRDZJMBSC-UHFFFAOYSA-N,7680.0,This molecule is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It is functionally related to a phenylacetic acid.,CHEMBL347645,,
+[C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][P][Branch1][C][O][C][Ring2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1],CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5,0.64,JLZAERUVCODZQO-VWCUIIQSSA-N,261075.0,This molecule is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It is functionally related to a strophanthidin.,CHEMBL1981679,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4C(=O)N,3.58,SAERMKUGKADQHG-KRWDZBQOSA-N,11502867.0,"cid is 11502867,compound_name is (R)-1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)pyrrolidine-2-carboxamide,cid_paras is 11502867,Molecular_Weight is 429.9,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 429.1367808,Monoisotopic_Mass is 429.1367808,Topological_Polar_Surface_Area is 93.4,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 602,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",CHEMBL207584,,127553.0
+[C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(C)NNC(=O)c1ccncc1,0.33,NYMGNSNKLVNMIA-UHFFFAOYSA-N,3748.0,This molecule is a carbohydrazide and a member of pyridines.,CHEMBL92401,,
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Nc1sc(cc1C(=O)N)c2ccccc2,2.42,PSVUSJKZJQMCSP-UHFFFAOYSA-N,,,CHEMBL404609,,162592.0
+[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)n1,3.22,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][S][C][=N][C][Branch1][Ring1][N][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],CCCSc1nc(NC)ccc1C(=O)N[C@@H]2C3CC4CC2C[C@@](O)(C4)C3,3.27,RVUNIPZUTBSHTG-OQZFIPPTSA-N,,,CHEMBL2158466,,363223.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][Branch1][=N][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=Ring1][#Branch2][C][#N],Oc1ccc(cc1)c2oc3c(cc(O)cc3n2)C#N,3.6,PCWJJXZGAQSUKE-UHFFFAOYSA-N,,,CHEMBL186513,,112394.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(cc1)C#CCCNc2ccccn2)NC(=O)c3c(Cl)cccc3Cl,0.27,MHKXMNCZAAKYLC-NRFANRHFSA-N,,,CHEMBL2031157,,351988.0
+[O][=C][C][C][O][C][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#C][C][C][C][C][C][C][Ring1][=Branch1],O=C1CCOc2nc(ccc12)C#CC3CCCCC3,3.3,UIKBGXQYPASMTB-UHFFFAOYSA-N,,,CHEMBL1682823,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1ccc(cc1)N2NC(=O)c3cccnc23,2.1,RVMYCAZASWLQEQ-UHFFFAOYSA-N,,,CHEMBL1319232,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O],COc1ccc(cc1)C(=O)N2CCCC2=O,0.93,ZXNRTKGTQJPIJK-UHFFFAOYSA-N,2196.0,This molecule is a member of pyrrolidin-2-ones and a N-acylpyrrolidine.,CHEMBL36994,,
+[C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][NH1][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][N][C][C][C][=Ring1][=C][C][Ring1][=N][=Ring1][Branch2],CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34,1.17,HMABYWSNWIZPAG-UHFFFAOYSA-N,9931954.0,"This molecule is a small molecule inhibitor of poly ADP-ribose polymerase that is used in the therapy of selected patients with refractory and advanced ovarian carcinoma. This molecule therapy is associated with a moderate rate of transient elevations in serum aminotransferase during therapy, but has not been linked to instances of clinically apparent liver injury.",CHEMBL1173055,,
+[O][C][=C][C][=C][C][C@H1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@@][C@@H1][Branch1][#Branch2][O][C][Ring1][P][=C][Ring1][#C][Ring1][Branch1][C][NH1][C][C@@H1][O][C][=C][Branch1][C][O][C][=C][C][C][C@H1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@@][Ring2][Ring1][C][Branch1][=Branch1][C][Ring1][P][=Ring1][N][C@@][Ring1][O][Branch1][C][O][C][C][=Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][C][C@@][Ring2][Ring2][#Branch2][Ring2][Ring2][C][O],Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8[C@@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O,1.41,APSUXPSYBJVPPS-YAUKWVCOSA-N,5480230.0,This molecule is a member of isoquinolines.,CHEMBL573214,,201903.0
+[Cl][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],Clc1cccc2[nH]ncc12,2.5,CQTGQYVQJOJQCM-UHFFFAOYSA-N,,,CHEMBL246533,,153792.0
+[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][NH1][N][=N][C][Ring1][O][=Ring1][Branch1],Brc1ccccc1NC(=O)Nc2ccc(C#N)c3[nH]nnc23,1.64,SEDUMQWZEOMXSO-UHFFFAOYSA-N,,,CHEMBL38182,,18406.0
+[N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][=Branch2],Nc1ccc(Cl)c(c1)c2oc3cccnc3n2,1.97,FBJLATKOADLRTN-UHFFFAOYSA-N,,,CHEMBL1548889,,
+[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N],C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc3ccc(Cl)cc3NC(=O)N,1.91,XQYASZNUFDVMFH-CQSZACIVSA-N,,,CHEMBL232656,,146706.0
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)c4ccncc4,2.8,VLRVMMFOZMLPTD-UHFFFAOYSA-N,,,CHEMBL182266,,108394.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=N][Ring1][#C],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C#N)n2,3.62,PULJAKLBEYKQJF-UHFFFAOYSA-N,,,CHEMBL444194,,
+[O][C@@H1][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=C][Branch1][C][Cl][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2],O[C@@H]1CCN(C1)c2ccc3c(NC(=O)CNc4cccc(c4)C#N)c(Cl)ccc3n2,2.39,RRFSGQALCWYVME-MRXNPFEDSA-N,,,CHEMBL551984,,
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][C][C][O][C][C][=Ring1][=Branch1][S][Ring1][=Branch2],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5CCOCc5s4,1.42,UWWSISYOFNGXQB-HZPDHXFCSA-N,,,CHEMBL2071097,,357609.0
+[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)c5ccccn5,2.55,MKSXJRJUBVNORD-UHFFFAOYSA-N,,,CHEMBL523058,,175558.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C],Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C,3.57,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][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][N][C],CCCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C,3.66,DZAWPFCCIZVOPI-UHFFFAOYSA-N,10461263.0,"cid is 10461263,compound_name is N-(2-ethylhexyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide,cid_paras is 10461263,Molecular_Weight is 603.8,XLogP3 is 7.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 13,Exact_Mass is 603.27669259,Monoisotopic_Mass is 603.27669259,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 1020,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",CHEMBL413742,,78963.0
+[C][C][N][Branch2][Ring2][N][C][C][C][N][Branch2][Ring1][S][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.73,COHWEVSELQDEED-UHFFFAOYSA-N,11635721.0,"cid is 11635721,compound_name is N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide,cid_paras is 11635721,Molecular_Weight is 596.8,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 11,Exact_Mass is 596.23786473,Monoisotopic_Mass is 596.23786473,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1020,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",CHEMBL198150,,120263.0
+[C][C@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,0.25,ZCWSQONNVIUDNV-KRWDZBQOSA-N,,,CHEMBL1934419,,
+[C][O][C][C][O][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1,2.26,YYCDGEZXHXHLGW-UHFFFAOYSA-N,,,CHEMBL210884,,129010.0
+[C][C][Branch1][C][C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CC(C)N(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,3.9,IIKUCLMTVMIFPY-UHFFFAOYSA-N,,,CHEMBL1762548,,324258.0
+[N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][N][Branch1][Ring2][N][=Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],NC(=O)c1cc(C(=O)N)n(n1)c2cccc(c2)c3cc(ccc3C(F)(F)F)C(F)(F)F,3.4,MIGUNWYRDMCMDZ-UHFFFAOYSA-N,,,CHEMBL1631095,,316282.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N],CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(c1)C(=O)N,2.28,GPZXMXXTXHYWJM-UHFFFAOYSA-N,,,CHEMBL498404,,183483.0
+[O][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1],Oc1cc(cc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)c3nnn[nH]3,0.8,PPQMGCPRNUKROD-UHFFFAOYSA-N,,,CHEMBL2031561,,
+[N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1],N#Cc1cccc(c1)c2cccc(c2)c3nn[nH]n3,0.7,SPYYLXWVVCYEME-UHFFFAOYSA-N,,,CHEMBL2089275,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][N][C][=Branch1][C][=O][C][O][C][Ring1][N][=Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1,0.79,COUYJEVMBVSIHV-SFHVURJKSA-N,11504295.0,"This molecule is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+).",CHEMBL605846,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4cnccc4c3c5ccccc5,2.2,RGRNCTMXYHOPHP-UHFFFAOYSA-N,,,CHEMBL2035029,,352567.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],Fc1ccccc1C(=O)Nc2c(cnn2c3ccccc3)C#N,1.7,PQEAWKICBGNEFF-UHFFFAOYSA-N,722799.0,"CID is 722799,compound_name is N-(4-cyano-2-phenylpyrazol-3-yl)-2-fluorobenzamide,cid_paras is 722799,Molecular_Weight is 306.29,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 306.09168915,Monoisotopic_Mass is 306.09168915,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 471.0,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 >45.9[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1398535,,
+[C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],CC1=CC(=O)Nc2ccccc12,1.9,APLVPBUBDFWWAD-UHFFFAOYSA-N,69088.0,This molecule is a quinolone that is quinolin-2(1H)-one substituted by a methyl group at position 4.,CHEMBL424414,,
+[C][C@H1][Branch2][Ring2][Branch2][C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2],C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c5ccc(O)c(CO)c5,2.4,AKGAYMDCLUSCDA-QLYZNEQGSA-N,,,CHEMBL402501,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1],Oc1ccc(cc1)c2ccc(cc2)C3(O)CN4CCC3CC4,0.95,DMMXQRSFLVFTNK-UHFFFAOYSA-N,,,CHEMBL100913,,58876.0
+[C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)c1snnc1c2ccccc2,1.23,JWZDFTGTHXYIRY-UHFFFAOYSA-N,3715739.0,"cid is 3715739,compound_name is N-methyl-4-phenyl-1,2,3-thiadiazole-5-carboxamide,cid_paras is 3715739,Molecular_Weight is 219.27,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 219.04663309,Monoisotopic_Mass is 219.04663309,Topological_Polar_Surface_Area is 83.1,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 231,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",CHEMBL1598315,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][Ring2][Ring1][=Branch2],CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,1.77,LZYYPODTGABYDK-UHFFFAOYSA-N,,,CHEMBL226780,,142085.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2,2.91,JVRHGEVECXBUIE-UHFFFAOYSA-N,,,CHEMBL587004,,
+[O][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],OC(=O)CSCC(=O)Nc1nc(cs1)c2ccc(F)cc2,-0.2,RVYJBJVKSHJYJI-UHFFFAOYSA-N,,,CHEMBL2023265,,
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,-0.48,BDFHRUNNBXEXIG-IBGZPJMESA-N,,,CHEMBL2030813,,351858.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCC(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2,2.8,DBAZGMHROHLDRP-UHFFFAOYSA-N,,,CHEMBL2086658,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][Ring1][Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],CC(C)CN1C(=O)NC(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4,3.0,HJKOMDGDQNVWIO-UHFFFAOYSA-N,,,CHEMBL1221510,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1],Nc1ncnc2c1c(COc3cccc(Cl)c3)nn2C4CCOCC4,3.17,AUMDBEHGJRZSOO-UHFFFAOYSA-N,53472153.0,"This molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.",CHEMBL2069623,,356856.0
+[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],O=C(COCc1ccccc1)Nc2ccc3c(c2)C(=O)C(=O)c4ccccc34,3.21,HOABQFONODKQTP-UHFFFAOYSA-N,10499446.0,"cid is 10499446,compound_name is 2-Benzyloxy-N-(9,10-dioxo-9,10-dihydro-phenanthren-2-yl)-acetamide,cid_paras is 10499446,Molecular_Weight is 371.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 371.11575802,Monoisotopic_Mass is 371.11575802,Topological_Polar_Surface_Area is 72.5,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 597,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",CHEMBL53966,,25807.0
+[O][C][C][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],OCc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,3.09,UYYKRBTVNGXKAC-UHFFFAOYSA-N,,,CHEMBL2062578,,355968.0
+[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,-0.96,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,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][N][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3c(ccc4ccnn34)c5ccccc5,2.9,GMINCAUYRPRHBG-UHFFFAOYSA-N,,,CHEMBL2035032,,352570.0
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,3.0,AZRVSANIIWCDJQ-UHFFFAOYSA-N,,,CHEMBL2010836,,348049.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccoc3C(=O)N2Cc4ccccc4,1.37,FKLCYYODCNYXKB-UHFFFAOYSA-N,,,CHEMBL1829422,,334742.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][Branch2][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3C)c(OC)c1,2.04,ZOZNPPIZIQFCCS-XESZBRCGSA-N,,,CHEMBL513412,,
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring2][#Branch1][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)C(=O)C,2.95,PBZXICQVHVBHEO-UHFFFAOYSA-N,,,CHEMBL167471,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][O][C][=N][C][=N][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C],CC(C)OC(=O)N1CC2COCC(C1)C2Oc3ncnc(Oc4cccnc4C)c3C,3.1,RDCVTCCVZBQMNZ-UHFFFAOYSA-N,,,CHEMBL1766082,,324770.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][=C][N][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nccnc13,3.15,FLYSGGFIJWABBI-SECBINFHSA-N,,,CHEMBL404057,,165327.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=Branch1][Ring2][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4,1.3,GIRZDHCBMNHMEH-UHFFFAOYSA-N,,,CHEMBL2035040,,352578.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,2.86,ZZAOLDVNKJEEFU-SECBINFHSA-N,12073809.0,"cid is 12073809,compound_name is 5-benzylsulfanyl-7-[[(2R)-1-hydroxypropan-2-yl]amino]-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one,cid_paras is 12073809,Molecular_Weight is 348.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 348.07146811,Monoisotopic_Mass is 348.07146811,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 409,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",CHEMBL402986,,165526.0
+[N][C][C][C@@H1][Branch2][Ring1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c2ccccc2,0.77,BOQFUQUDOGMCLR-OAHLLOKOSA-N,,,CHEMBL1789186,,
+[C][N][Branch2][Ring2][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(OC3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C,3.7,JZUWYLAIKXLYOR-UHFFFAOYSA-N,,,CHEMBL1762543,,324253.0
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,3.37,UTDWJMBRBOKFJV-UHFFFAOYSA-N,11625425.0,"cid is 11625425,compound_name is 2-(5-(2,3-Difluorobenzylthio)-2-aminothiazolo[4,5-d]pyrimidin-7-ylamino)-2-methylpropan-1-ol,cid_paras is 11625425,Molecular_Weight is 397.5,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 6,Exact_Mass is 397.08425885,Monoisotopic_Mass is 397.08425885,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 478,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",CHEMBL380947,,123939.0
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3,3.83,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,,
+[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][P][C][=Ring2][Ring1][Branch1],CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2,1.37,PVOKBUZWKYUCKF-UHFFFAOYSA-N,,,CHEMBL2057371,,355156.0
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccn1)c2ccccc2,2.2,LZIJKEIPCFEOLH-UHFFFAOYSA-N,,,CHEMBL377136,,129792.0
+[O][N][C][=Branch1][C][=O][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O],ON1C(=O)N(CC2COc3ccccc3O2)c4ccsc4C1=O,1.44,MXQGCMQXTPTJJT-UHFFFAOYSA-N,11652865.0,"cid is 11652865,compound_name is 1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione,cid_paras is 11652865,Molecular_Weight is 332.3,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 332.04669266,Monoisotopic_Mass is 332.04669266,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 504,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",CHEMBL361546,,108500.0
+[S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],S(c1ccccc1)c2ccc3ccccc3n2,3.92,BCOSVBKPHCKEII-UHFFFAOYSA-N,,,CHEMBL1644331,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1],FC(F)(F)c1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1,1.1,MQJFWUUNKXRFOL-UHFFFAOYSA-N,,,CHEMBL2031559,,
+[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,1.69,QQLRSGYTKYKGIH-AWEZNQCLSA-N,,,CHEMBL1778369,,326592.0
+[C][C@@H1][C][N][Branch2][Ring1][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccccc4,2.35,OQJQSVZAPSMNLA-MISYRCLQSA-N,,,CHEMBL2172007,,365891.0
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][N][C][C][C@@H1][Branch1][P][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1,0.9,CWTNGAPXMSGUOV-TZIWHRDSSA-N,,,CHEMBL2164748,,
+[C][O][C][C][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],COCCOCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,2.21,HSTMLKQZZRBSOQ-UHFFFAOYSA-N,,,CHEMBL452791,,168746.0
+[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)c1c2ccc(Cl)cc2,2.31,WKSAUQYGYAYLPV-UHFFFAOYSA-N,4993.0,This molecule is an odorless white crystalline powder. Tasteless. An antimalarial drug.,CHEMBL36,,
+[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],C[C@@H](C(=O)NCCN1CCCC1)c2ccc(OS(=O)(=O)C(F)(F)F)cc2,1.64,CWPASLOMOQBICF-GFCCVEGCSA-N,,,CHEMBL190243,,
+[N][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],Nc1ccc(OCCc2ccccc2)cc1,2.71,MMYXLHQQIXXGRR-UHFFFAOYSA-N,,,CHEMBL1532611,,294944.0
+[O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][#C],OC(=O)CCc1ccc(OCc2cccc(Br)c2)cc1,1.67,PRPRITPGWICLOV-UHFFFAOYSA-N,,,CHEMBL1773254,,
+[F][C][=C][N][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring2][Ring1][N],Fc1cnc(NC(=O)C(CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1,3.3,DBMFNEZMJWKKPU-UHFFFAOYSA-N,10478302.0,"cid is 10478302,compound_name is 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide,cid_paras is 10478302,Molecular_Weight is 438.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 438.10832773,Monoisotopic_Mass is 438.10832773,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 669,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",CHEMBL1164184,,223404.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][#Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)ncc2F,2.13,QRXILYGJPUNEPE-UHFFFAOYSA-N,11518075.0,"cid is 11518075,compound_name is 4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide,cid_paras is 11518075,Molecular_Weight is 451.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 451.24958677,Monoisotopic_Mass is 451.24958677,Topological_Polar_Surface_Area is 88,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 636,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",CHEMBL507722,,170886.0
+[O][C][=C][C][=C][O][C][=Branch1][N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3,3.6,GPZYYYGYCRFPBU-UHFFFAOYSA-N,72279.0,This molecule is a hydroxyflavonoid.,CHEMBL138649,,81986.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,2.32,FQHDDGKLQWGBMI-UHFFFAOYSA-N,10436952.0,"cid is 10436952,compound_name is {6-Oxo-2-thiophen-2-yl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid 2,2,2-trifluoro-ethyl ester,cid_paras is 10436952,Molecular_Weight is 528.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 9,Exact_Mass is 528.09020983,Monoisotopic_Mass is 528.09020983,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 918,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",CHEMBL275455,,3222.0
+[O][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],ONC(=O)C1COC(=N1)c2ccc(F)c(c2)C(F)(F)F,1.53,GXXKFVYNHMJXFV-UHFFFAOYSA-N,,,CHEMBL321590,,
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][#Branch1][O][C][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCCCOc2ccc3C(=O)C=C(Oc3c2CCC)C(=O)O)C(=O)C,3.0,JHAGRZFIEACDNG-UHFFFAOYSA-N,12355883.0,"cid is 12355883,compound_name is 7-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propoxy]-4-oxo-8-propyl-4H-chromene-2-carboxylic acid,cid_paras is 12355883,Molecular_Weight is 482.5,XLogP3 is 5.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 12,Exact_Mass is 482.19406791,Monoisotopic_Mass is 482.19406791,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 777,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",CHEMBL123846,,73576.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(Nc2nccc(n2)c3ccccc3)cc1,2.86,UTWPAZWEWWLNMF-UHFFFAOYSA-N,11558904.0,"cid is 11558904,compound_name is 4-(4-Phenylpyrimidin-2-ylamino)benzenesulfonamide,cid_paras is 11558904,Molecular_Weight is 326.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 326.08374688,Monoisotopic_Mass is 326.08374688,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 465,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",CHEMBL1084863,,221084.0
+[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][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,0.2,VVWYOYDLCMFIEM-UHFFFAOYSA-N,4934.0,This molecule is a member of xanthenes.,CHEMBL1180725,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][S],CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c23,3.3,BDSHHQZMJSYVRC-UHFFFAOYSA-N,,,CHEMBL1389370,,
+[C][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CC(NC(=O)C)c2ccccc2N1C(=O)c3ccccc3,2.0,FZHLYHQWMXAQPH-UHFFFAOYSA-N,,,CHEMBL1079486,,
+[C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,1.92,UBQPAESFNPFFSQ-UHFFFAOYSA-N,,,CHEMBL1800656,,
+[O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC(O)CN1CCN(CC1)c2ccccc2,0.4,PTVWPYVOOKLBCG-UHFFFAOYSA-N,3169.0,This molecule is a member of piperazines.,CHEMBL151445,,
+[C][C@@H1][Branch1][Ring1][C][O][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],C[C@@H](CO)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,2.63,WXZJALPRVRLDDJ-ZDUSSCGKSA-N,11662332.0,"cid is 11662332,compound_name is 3-[(1S)-2-hydroxy-1-methylethoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide,cid_paras is 11662332,Molecular_Weight is 448.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 448.07627871,Monoisotopic_Mass is 448.07627871,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 663,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",CHEMBL561652,,195644.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3C(C)CCc4ccccc34,2.49,JZXDZIZXVVZIMA-UHFFFAOYSA-N,,,CHEMBL2207225,,
+[C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C],Cc1sc2ncnc(N3CCN(CC3)c4ncccn4)c2c1C,3.66,BTJSGQQBWYPIRI-UHFFFAOYSA-N,711090.0,"CID is 711090,compound_name is 5,6-Dimethyl-4-(4-(pyrimidin-2-yl)piperazin-1-yl)thieno[2,3-d]pyrimidine,cid_paras is 711090,Molecular_Weight is 326.4,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 326.13136577,Monoisotopic_Mass is 326.13136577,Topological_Polar_Surface_Area is 86.3,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 396.0,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",CHEMBL1313395,,238633.0
+[O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OC[C@H](O)CN1C(=O)[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.27,UICNBXVDHCBKCE-TZMCWYRMSA-N,,,CHEMBL394527,,146465.0
+[N][C][=N][NH1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C],Nc1n[nH]c2nnc(c3ccccc3)c(c4ccccc4)c12,2.6,NPHKXSDZIKFIRU-UHFFFAOYSA-N,,,CHEMBL260135,,162067.0
+[O][C@@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],O[C@@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3,2.31,FEOIBPWKGPFSTB-MUUNZHRXSA-N,,,CHEMBL1796297,,329341.0
+[O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],Oc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(F)c1,2.1,XKWJJULMHVTYOH-UHFFFAOYSA-N,,,CHEMBL451496,,146420.0
+[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C],C[C@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,2.8,SCGCBAAYLFTIJU-AWEZNQCLSA-N,46244454.0,This molecule is a member of indoles.,CHEMBL2325696,,377856.0
+[C][C][=C][C][=C][Branch2][Ring2][P][C][C@H1][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][P],Cc1ccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)cc1,3.01,QLGIWKYNMSCERQ-SANMLTNESA-N,,,CHEMBL2158774,,363378.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][N][\C][=Branch1][Ring2][=N][\C][#N][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N][O][C],COc1ccc(CC(=O)NC(N\C(=N\C#N)\Nc2ccccc2C)C(C)(C)C)cc1OC,2.48,UBYBLIILTZTSFV-UHFFFAOYSA-N,,,CHEMBL255536,,
+[C][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],CN1CC(c2ccc(Cl)cc2)c3ccccc3C1,3.64,UIVAIANIXTWVHO-UHFFFAOYSA-N,10355130.0,"cid is 10355130,compound_name is 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline,cid_paras is 10355130,Molecular_Weight is 257.76,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 257.0971272,Monoisotopic_Mass is 257.0971272,Topological_Polar_Surface_Area is 3.2,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 272,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",CHEMBL2206523,,369908.0
+[O][C][=Branch1][C][=O][C][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],OC(=O)CSc1c[nH]c2ccccc12,-1.31,MVTHCDJJTYSGFW-UHFFFAOYSA-N,590707.0,This molecule is a member of indoles.,CHEMBL1892245,,
+[O][C][=C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14,1.22,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,,
+[C][C@@H1][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,3.49,YUUGYIUSCYNSQR-GFCCVEGCSA-N,24946690.0,This molecule has been used in trials studying the treatment of Schizophrenia and Obsessive-Compulsive Disorder.,CHEMBL1171649,CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,224163.0
+[O][=C][Branch1][Branch1][N][C][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCCCC2,0.9,SNYYREXJNOFZFK-CHWSQXEVSA-N,,,CHEMBL2164672,,364631.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=C],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1,-0.31,WYPGVVZBOCXSCK-NRFANRHFSA-N,,,CHEMBL2030798,,351846.0
+[C][C][=N][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][N][Ring2][Ring1][Branch1][Ring2][Ring1][C],Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12,1.98,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][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.05,IDMVTOZYZLLLTD-KRWDZBQOSA-N,,,CHEMBL2335894,,380332.0
+[C][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][C@@][Branch1][#C][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][#N],COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N,0.76,CFBUZOUXXHZCFB-OYOVHJISSA-N,151170.0,This molecule is a member of methoxybenzenes.,CHEMBL511115,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][N][=C][Ring2][Ring1][Ring2][C],CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(C(=O)NCCOCCN)c3C,2.46,IDFZVKOWUHJMBY-UHFFFAOYSA-N,,,CHEMBL2335123,,380095.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F][C][#N],Cc1ccc(cc1c2cc(ccc2OCC(=O)O)C(F)(F)F)C#N,0.15,ITXSYJKPQOUJKF-UHFFFAOYSA-N,,,CHEMBL1777822,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,2.91,FIWCLCRWDUELGO-UHFFFAOYSA-N,15980171.0,"cid is 15980171,compound_name is N^4^-1H-Indazol-4-YL-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine,cid_paras is 15980171,Molecular_Weight is 380.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 380.10554495,Monoisotopic_Mass is 380.10554495,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 597,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",CHEMBL1236772,,229010.0
+[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],COCCNS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3,2.26,OMGQIHJJEYTELG-UHFFFAOYSA-N,,,CHEMBL2177159,,366235.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)c3ccccc3,0.87,KEUGSWCNZKGYBC-YYWHXJBOSA-N,,,CHEMBL1950729,,
+[O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1],Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3,2.6,YQYFEGTYCUQBEI-UHFFFAOYSA-N,10479502.0,"This molecule has been used in trials studying the treatment of Cystic Fibrosis, Colitis, Ulcerative, and Chronic Obstructive Pulmonary Disease (COPD).",CHEMBL2178579,,
+[C][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CN1CCC(=CC1)c2cccc(O)c2,0.53,QNIPNOMEHDJBAL-UHFFFAOYSA-N,,,CHEMBL1194608,,
+[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],OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,-0.84,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][Ring2][#Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][\C][=Branch1][Ring2][=N][/O][C][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C,1.7,LTINZAODLRIQIX-FBXRGJNPSA-N,6526396.0,"This molecule is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as a prodrug and an antibacterial drug. It is a carboxylic ester, a cephalosporin and a carboxylic acid. It is functionally related to a cefpodoxime and a 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium.",CHEMBL1201016,,
+[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][Branch2][Ring1][Ring2][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][O],OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,3.97,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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3,2.9,OXJGQTIVCHEXQS-UHFFFAOYSA-N,,,CHEMBL556716,,200176.0
+[C][C][=C][C][=C][C][C][Branch2][Ring2][N][C][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][=C][NH1][C][Ring2][Ring2][Ring2][=Ring2][Ring1][S],Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12,1.13,RZAFGCJAAYEIMV-VWLOTQADSA-N,,,CHEMBL1945031,,343324.0
+[C][C][=C][N][Branch2][Ring2][N][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][Ring2][Ring1][S][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(CO)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,2.69,QVXUAATWXAEZJT-SFHVURJKSA-N,,,CHEMBL2331754,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O],Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O,1.9,QXFPNNTUVJVVLF-NVQRDWNXSA-N,,,CHEMBL2170989,,365558.0
+[C][C][N][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][C][Ring1][=Branch1],CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,3.72,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][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CC12NC(Cc3ccccc13)c4ccccc24,1.7,LBOJYSIDWZQNJS-UHFFFAOYSA-N,,,CHEMBL442137,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,1.74,UHYCUITVTUDBPM-WOJBJXKFSA-N,,,CHEMBL2171992,,365875.0
+[C][C@@H1][C][N][Branch1][S][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],C[C@@H]1CN([C@@H](CO1)c2ccccc2)c3ccc4OCC(=O)Nc4n3,2.75,NDBQYPUELRHJBZ-OCCSQVGLSA-N,,,CHEMBL2181928,,368582.0
+[C][C][Branch1][C][C][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CC(C)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,4.1,GXGPSYNIHMEZMU-RTBURBONSA-N,,,CHEMBL2164690,,364648.0
+[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C],Cc1nc2ccccn2c1c3ccnc(Nc4cccc(Cl)c4)n3,2.7,KJLKMQRZXPBHID-UHFFFAOYSA-N,6539020.0,"cid is 6539020,compound_name is Imidazo[1,2-a]pyridine deriv. 1c,cid_paras is 6539020,Molecular_Weight is 335.8,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 335.0937732,Monoisotopic_Mass is 335.0937732,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 422,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",CHEMBL73189,,39488.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3,0.99,YEPKGHKIZDVJEY-UHFFFAOYSA-N,11568443.0,"cid is 11568443,compound_name is 2-(4-Chloro-2-((4-(4-fluorophenylsulfonyl)piperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11568443,Molecular_Weight is 442.9,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 442.0765488,Monoisotopic_Mass is 442.0765488,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 646,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",CHEMBL1689117,,
+[O][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][S][=Ring1][=Branch1],Oc1ccc(CCNCCCS(=O)(=O)NCCOCCSc2ccccc2)c3sc(O)nc13,1.84,QPINDZVKBGVULS-UHFFFAOYSA-N,18779014.0,"cid is 18779014,compound_name is 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide,cid_paras is 18779014,Molecular_Weight is 511.7,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 15,Exact_Mass is 511.12693455,Monoisotopic_Mass is 511.12693455,Topological_Polar_Surface_Area is 176,""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 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL110147,,
+[C][C][C][N][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],CCc1nc2ccc(cn2c1N(C)Cc3cccs3)C(=O)NCc4ccc5OCOc5c4,4.1,GTYVVZQCJTWZAE-UHFFFAOYSA-N,,,CHEMBL2139925,,
+[C][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C],COCc1ccoc1C(=O)N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)c3ccc(OC)cc3OC,1.98,FPGMKZRKIUKJOT-ADRQNKRLSA-N,,,CHEMBL469727,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][P],CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2,2.65,PYEFPDQFAZNXLI-UHFFFAOYSA-N,5730.0,This molecule is a member of benzamides.,CHEMBL186526,,110866.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][=N][Ring1][N],COc1cc(F)ccc1c2cncc(CNC3CCC3)n2,2.23,OQPJQHPICGWISK-UHFFFAOYSA-N,,,CHEMBL1778866,,326688.0
+[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][=N][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][#C][Ring1][O][=C][Ring2][Ring1][=Branch1],Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1,3.7,AWQLTDUXGVCRBV-UHFFFAOYSA-N,,,CHEMBL31815,,14123.0
+[C][O][C][=C][C][C][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][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC,2.41,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][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch2][Ring1][O][=C][Branch1][S][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],CCN(CC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)c4cc(C)cc(C)c4,3.3,VOXWQNPTPTZQPX-UHFFFAOYSA-N,,,CHEMBL298700,,24022.0
+[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C,2.11,JOOXLOJCABQBSG-UHFFFAOYSA-N,16722836.0,This molecule is a sulfonamide.,CHEMBL1287853,,
+[N][C][=N][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1],Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCNCC5,1.85,NLOGXCAMKYLWJP-UHFFFAOYSA-N,,,CHEMBL1199988,,225069.0
+[N][C][=C][C][=Branch1][#C][=N][C][=C][Branch1][Branch2][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1cc(nc2c(cnn12)C#N)c3ccc(F)cc3,2.23,MSGQJJJSDMXGKE-UHFFFAOYSA-N,,,CHEMBL2062558,,355948.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,2.6,KVSWEQSTPCJTSJ-UHFFFAOYSA-N,,,CHEMBL398894,,154926.0
+[C][C@@H1][Branch2][Ring2][C][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][O],C[C@@H](N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(F)cc3CCCC(=O)O,3.1,IZAOBRWCUGOKNH-OAHLLOKOSA-N,11249248.0,This molecule is a sulfonamide.,CHEMBL247471,,152347.0
+[C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1],Cc1nc(CS(=O)(=O)c2ccccc2)cc(n1)N3CCOCC3,1.07,VJXKUSWDEPDSHT-UHFFFAOYSA-N,1476655.0,"CID is 1476655,compound_name is 4-{2-Methyl-6-[(phenylsulfonyl)methyl]-4-pyrimidinyl}morpholine,cid_paras is 1476655,Molecular_Weight is 333.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 333.11471265,Monoisotopic_Mass is 333.11471265,Topological_Polar_Surface_Area is 80.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 468.0,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",CHEMBL1699517,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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][=O][C],COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C,1.99,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][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Ring1][#Branch2][O],Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O,0.05,UQIDNSKBUXCODH-UHFFFAOYSA-N,481709.0,"This molecule is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It has a role as a geroprotector. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide.",CHEMBL168634,,
+[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][N][=C][NH1][Ring1][Branch1],S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3,2.3,QKDDJDBFONZGBW-UHFFFAOYSA-N,3035905.0,This molecule is a primary aliphatic amine.,CHEMBL260374,,162168.0
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1cc(nc2ccccc12)c3ccccc3,2.2,URUHKHGBRNTPGA-UHFFFAOYSA-N,,,CHEMBL50608,,24170.0
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN(C1CCN(Cc2ccc(nc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,1.8,JFTWHNDQPJLOQP-UHFFFAOYSA-N,,,CHEMBL2010839,,348052.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][S][S][Ring2][Ring1][Ring1],COc1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2,1.82,QKMKOMRCKPTJNA-ZDUSSCGKSA-N,,,CHEMBL1288009,,234144.0
+[C][N+1][Branch1][C][C][C@@H1][C][C@H1][Branch1][N][C][C@H1][Ring1][#Branch1][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][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[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5,-0.25,LERNTVKEWCAPOY-DZZGSBJMSA-N,,,CHEMBL1900528,,
+[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=N)c1cc2c(cccc2s1)c3ccccc3,1.27,HKXOXDHVUZHJFV-UHFFFAOYSA-N,15230353.0,"cid is 15230353,compound_name is 4-Phenyl-benzo[b]thiophene-2-carboxamidine,cid_paras is 15230353,Molecular_Weight is 252.3,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 252.07211956,Monoisotopic_Mass is 252.07211956,Topological_Polar_Surface_Area is 78.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 312,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",CHEMBL591931,,211764.0
+[Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C],Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1,3.1,VEBLIIOSJXGVAW-UHFFFAOYSA-N,277990.0,"CID is 277990,compound_name is 1-(4-Chlorobenzyl)-1H-indole-2,3-dione,cid_paras is 277990,Molecular_Weight is 271.7,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 271.0400063,Monoisotopic_Mass is 271.0400063,Topological_Polar_Surface_Area is 37.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,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",CHEMBL376291,,138870.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3,0.9,MZGJHBJKODTIQM-ROUUACIJSA-N,12122109.0,"cid is 12122109,compound_name is Morpholine, 2-((S)-(2-methoxyphenoxy)phenylmethyl)-, (2S)-,cid_paras is 12122109,Molecular_Weight is 299.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 299.15214353,Monoisotopic_Mass is 299.15214353,Topological_Polar_Surface_Area is 39.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 320,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",CHEMBL223166,,140463.0
+[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1],CCCNC(=O)c1nnc2c(cccc2c1N)c3ncccn3,1.86,LHKDIYKHGIOMPL-UHFFFAOYSA-N,,,CHEMBL1631468,,316350.0
+[O][C@@H1][Branch2][Ring1][S][C][N][C][C][C][=C][C][=C][Branch1][P][C][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1ccc(CNCCc2c(Cl)cccc2Cl)cc1)c3ccc(O)c4NC(=O)Sc34,2.3,GVRKTUGZYSOYMQ-QHCPKHFHSA-N,,,CHEMBL1944689,,343180.0
+[C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CN(CCN1Cc2cc(Cl)ccc2OCC(=O)O)S(=O)(=O)c3ccccc3,0.69,KQVTZYFUHDWJOQ-UHFFFAOYSA-N,11676516.0,"cid is 11676516,compound_name is Rac-2-(4-chloro-2-((2-methyl-4-(phenylsulfonyl)piperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11676516,Molecular_Weight is 438.9,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 438.1016207,Monoisotopic_Mass is 438.1016207,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 650,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",CHEMBL1689122,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],Clc1ccc(cc1)C2CCN(CC2)C(=O)COCc3ccncc3,2.74,ZOSAZOVQKDMFEH-UHFFFAOYSA-N,,,CHEMBL1289349,,
+[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccncc2)C(F)(F)F,2.15,GNVWYNKNTYVESS-UHFFFAOYSA-N,,,CHEMBL92840,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N],CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c3c1cc(cc3C(F)(F)F)C(=O)N,2.4,YSSPGXCFFITNCE-OAQYLSRUSA-N,10874830.0,"cid is 10874830,compound_name is (3R)-3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carboxamide,cid_paras is 10874830,Molecular_Weight is 469.9,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 469.1380038,Monoisotopic_Mass is 469.1380038,Topological_Polar_Surface_Area is 86.9,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 706,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",CHEMBL360227,,107404.0
+[O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OCCNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.06,YEGSREZTMOWGTG-MRXNPFEDSA-N,,,CHEMBL2207281,,370197.0
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(nc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,3.44,ZQTYFBLUGOGFNG-UHFFFAOYSA-N,,,CHEMBL1762550,,324260.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],Clc1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3,0.6,WECKJONDRAUFDD-ZDUSSCGKSA-N,9795278.0,This molecule is a carbonyl compound and an organohalogen compound.,CHEMBL177611,,105257.0
+[C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][O][Ring1][S],CC1=C(OCc2ccc(F)cc2)C(=O)C=CO1,1.91,JSPXGPOJCDKMEA-UHFFFAOYSA-N,,,CHEMBL1320527,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],Clc1ccc(cc1)C(=O)Cc2ccccn2,2.96,KXCOOLQUDZYTGG-UHFFFAOYSA-N,,,CHEMBL1414985,,
+[C][O][C][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C],COc1nc(Br)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C,1.9,JDNYZAWNISHXJL-UHFFFAOYSA-N,10646616.0,"cid is 10646616,compound_name is 5-dimethylamino-N-(5-bromo-3-methoxy-2-pyrazinyl)-1-naphthalenesulphonamide,cid_paras is 10646616,Molecular_Weight is 437.3,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 436.02047,Monoisotopic_Mass is 436.02047,Topological_Polar_Surface_Area is 92.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 571,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",CHEMBL6800,,222.0
+[N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Ring1][S][N],NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N,2.91,WZUJMBPFVFURFH-UHFFFAOYSA-N,,,CHEMBL1364572,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][N],COc1ccccc1OCC(O)COC(=O)N,0.36,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,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccc2C(=O)NC(=Nc2c1)c3ccccc3,3.31,DWSBXSUAJILPPH-UHFFFAOYSA-N,,,CHEMBL2003130,,
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][S],Oc1cc(O)c2C(=O)c3ccccc3Oc2c1,3.39,GTHOERCJZSJGHB-UHFFFAOYSA-N,5488193.0,This molecule is a natural product found in Polygala karensium and Rhachidosorus mesosorus with data available.,CHEMBL388525,,
+[C][C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O],CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O,0.31,GCJIORHCPZEYFY-UHFFFAOYSA-N,,,CHEMBL1778650,,
+[C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3,1.97,HJUAKZYKCANOOZ-HNNXBMFYSA-N,15645963.0,"cid is 15645963,compound_name is (R)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate,cid_paras is 15645963,Molecular_Weight is 414.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 413.1272971,Monoisotopic_Mass is 413.1272971,Topological_Polar_Surface_Area is 53.1,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 530,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",CHEMBL65511,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN(C)C)n2,1.32,YXXLSGQPJORXAM-UHFFFAOYSA-N,,,CHEMBL457887,,188173.0
+[C][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O],CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O,-0.27,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,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Cl],NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl,2.12,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,,
+[O][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],Oc1ccc(Br)c2ccccc12,4.3,OUNQUWORSXHSJN-UHFFFAOYSA-N,,,CHEMBL1822878,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=S][N][Branch1][=N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][Ring2][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4ccc(C#N)c(c4)C(F)(F)F,3.3,JPQFGMYHKSKKGW-UHFFFAOYSA-N,11957756.0,"cid is 11957756,compound_name is 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide,cid_paras is 11957756,Molecular_Weight is 476.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 476.09300959,Monoisotopic_Mass is 476.09300959,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 883,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",CHEMBL1082410,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3cccc(F)c3)C2,2.64,FVHUOYRFKRONMN-TZYHBYERSA-N,,,CHEMBL1950849,,
+[C][C][C][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC1=CC(=CC(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)OCc5ccccc5,2.4,SEEKYKYALFEEOJ-UHFFFAOYSA-N,,,CHEMBL22442,,
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nccs4,1.3,OCPZAFIMVGSBSN-HUUCEWRRSA-N,,,CHEMBL2070938,,357535.0
+[C][C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,1.54,BAEUVFVUAABNHC-UHFFFAOYSA-N,,,CHEMBL1778622,,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],COc1ccc(CN2C(=O)CCC2(C)C(=O)NC3CCCCC3)c(OC)c1,2.38,SKGMPPRRXPROGN-UHFFFAOYSA-N,,,CHEMBL1886566,,
+[O][=C][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],O=C1C(=O)c2cc(ccc2c3ccccc13)c4ccsc4,3.1,JPFQUPJIQQULKP-UHFFFAOYSA-N,10755924.0,"cid is 10755924,compound_name is 2-Thiophen-3-yl-phenanthrene-9,10-dione,cid_paras is 10755924,Molecular_Weight is 290.3,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 290.04015073,Monoisotopic_Mass is 290.04015073,Topological_Polar_Surface_Area is 62.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,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 1,Compound_Is_Canonicalized is Yes",CHEMBL51583,,25709.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,2.9,GNLAGGCSJGJECE-UHFFFAOYSA-N,,,CHEMBL101311,,58734.0
+[C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N],CN(C)CCCNC(=O)c1nc(Cl)c(N)nc1N,-1.0,UKGGHPOZOLUBRE-UHFFFAOYSA-N,15148131.0,"cid is 15148131,compound_name is 3,5-Diamino-6-chloro-N-[3-(dimethylamino)propyl]-2-pyrazinecarboxamide,cid_paras is 15148131,Molecular_Weight is 272.73,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 272.1152369,Monoisotopic_Mass is 272.1152369,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 277,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",CHEMBL1944739,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][\C][=Branch1][#Branch2][=C][/C][N][C][C][C][C][Ring1][Branch1][\C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,1.88,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][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][Ring2][=N][Ring1][Branch2][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(C#N)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,2.8,YBSJMSSCZQIUNY-UHFFFAOYSA-N,,,CHEMBL1806525,,331765.0
+[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CCCCC(CC)CNC(=O)c1cc(ccc1Cl)N2N=CC(=O)NC2=O,2.41,QNBONRHBWWFPLO-UHFFFAOYSA-N,,,CHEMBL559078,,199817.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch2][Ring1][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3ccc(Cl)c(Cl)c3)CC1,3.15,FUTLCWMQHXZFBX-QAQDUYKDSA-N,,,CHEMBL2024676,,351279.0
+[O][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1c2ncc3ccccc3c2nn1c4ccccc4,0.8,LVMHEZDWBDFFQG-UHFFFAOYSA-N,,,CHEMBL126048,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][=C][N][=C][C][=N][Ring1][=Branch1],Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4cnccn4,0.03,MHBLRRVMUPLWSD-UHFFFAOYSA-N,,,CHEMBL1917440,,
+[C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][O][Ring1][=Branch1],C(Oc1ccccc1)C2CNCCO2,0.2,OFBLNBCFCXAZGW-UHFFFAOYSA-N,,,CHEMBL502684,,
+[C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],COc1ncc(C)cc1c2cccc3c(N)c(nnc23)C(=O)NC4CC4,3.4,QPBUEBDNKGGQCP-UHFFFAOYSA-N,,,CHEMBL1783286,,327717.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)c3ccccc3,1.01,QPKLSOHWYXCVTB-UHFFFAOYSA-N,11590255.0,"cid is 11590255,compound_name is 2-(4-Chloro-2-((4-(phenylsulfonyl)-1,4-diazepan-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11590255,Molecular_Weight is 438.9,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 438.1016207,Monoisotopic_Mass is 438.1016207,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 635,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",CHEMBL1689114,,
+[O][C@@H1][Branch2][Ring1][S][C][N][C][C][C][=C][C][=C][C][Branch1][P][C][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCCc2c(Cl)cccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34,3.15,MCZWBSFGGNTCLH-QHCPKHFHSA-N,,,CHEMBL1947157,,344138.0
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C],CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,2.26,WINHZLLDWRZWRT-ATVHPVEESA-N,5329102.0,This molecule is multi-specific tyrosine kinase receptor inhibitor that is used in the therapy of gastrointestinal stromal tumors and advanced renal cell carcinoma. This molecule therapy is associated with transient elevations in serum aminotransferase and bilirubin levels and rare instances of clinically apparent acute liver injury.,CHEMBL535,,
+[Cl][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4)cc1Cl,1.5,MFJWXRIWIGLCGD-UHFFFAOYSA-N,,,CHEMBL2171033,,365602.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3,1.78,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,,
+[O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1],O=C(N1CCOCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6ccccn56)c7cccc(C2)c37,1.79,INJUVNWOFHYUIN-UHFFFAOYSA-N,,,CHEMBL178737,,106337.0
+[C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N],CN1CCN(CCCOc2ccc(cc2)c3onc(c3)c4ccc(F)cc4)CC1,3.81,TWMURRWARVODEL-UHFFFAOYSA-N,,,CHEMBL183425,,109671.0
+[N][#C][C][=N][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],N#Cc1nc(nc(n1)N2CCOCC2)N3CCOCC3,1.51,CKVMWRXMHJHOBH-UHFFFAOYSA-N,755373.0,"CID is 755373,compound_name is 4,6-Dimorpholin-4-yl-1,3,5-triazine-2-carbonitrile,cid_paras is 755373,Molecular_Weight is 276.29,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 276.13347377,Monoisotopic_Mass is 276.13347377,Topological_Polar_Surface_Area is 87.4,""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",CHEMBL1321641,,
+[C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],CNc1ccc(cc1)c2nc3ccc(O)cc3s2,3.5,ZQAQXZBSGZUUNL-UHFFFAOYSA-N,2826731.0,This molecule is under investigation in clinical trial NCT01723553 (Amyloid-related Imaging Abnormalities (Microbleeds) in Atypical AD).,CHEMBL93124,,53052.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2,1.97,MIGREITXIMIAAD-UHFFFAOYSA-N,4906599.0,"CID is 4906599,compound_name is (5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone,cid_paras is 4906599,Molecular_Weight is 261.29,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 261.1277403,Monoisotopic_Mass is 261.1277403,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 344.0,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 >39.2[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL436381,,76824.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][\C][=C][\S][C][N][=C][NH1][N][=Ring1][Branch1],Clc1ccc(cc1)C(=O)\C=C\Sc2nc[nH]n2,3.1,YHEOXPXTWLCZEJ-AATRIKPKSA-N,,,CHEMBL1586531,,308494.0
+[O][=C][C][C][C][C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1C2CCC(N2)C(=O)N1Cc3ccccc3,2.21,NTNUTDMPEVEYBJ-UHFFFAOYSA-N,14839575.0,"cid is 14839575,compound_name is 3-Benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione,cid_paras is 14839575,Molecular_Weight is 230.26,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 230.105527694,Monoisotopic_Mass is 230.105527694,Topological_Polar_Surface_Area is 49.4,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 314,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",CHEMBL228761,,
+[C][N][N][=N][C][=C][Branch1][#Branch2][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][N],CN1N=Nc2c(ncn2C1=O)C(=O)N,-1.08,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,,
+[F][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Cl],Fc1cc2[nH]cnc2cc1Cl,2.35,YITVVUARATZCAT-UHFFFAOYSA-N,,,CHEMBL1430414,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][NH1][N][=C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(F)cc4)c23)cc1,4.28,AQKVGRZIJQKDMY-UHFFFAOYSA-N,,,CHEMBL189181,,113539.0
+[N][C@H1][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],N[C@H](CNC(=O)c1cc2c(cccc2[nH]1)c3ccccc3Cc4ccccc4)C(=O)O,3.25,XABBSEWVPQRAHT-OAQYLSRUSA-N,,,CHEMBL1910654,,
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(cc4)S(=O)(=O)C,2.86,RDGUKBGMEDUEDL-UHFFFAOYSA-N,,,CHEMBL182380,,108416.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][P],CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,1.67,PNFMZAHWOASGJC-UHFFFAOYSA-N,6918663.0,"cid is 6918663,compound_name is 2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide,cid_paras is 6918663,Molecular_Weight is 401.9,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 401.0634615,Monoisotopic_Mass is 401.0634615,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 551,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",CHEMBL341324,,74281.0
+[C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=N][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1,2.19,JZNXPJAWGWXJFX-UHFFFAOYSA-N,,,CHEMBL214637,,135029.0
+[C][C][C][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1],CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(C)on3,3.7,TZHDPOLKAWZQLF-UHFFFAOYSA-N,2811261.0,"CID is 2811261,compound_name is N-(5-methyl-3-isoxazolyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide,cid_paras is 2811261,Molecular_Weight is 310.35,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 310.14297583,Monoisotopic_Mass is 310.14297583,Topological_Polar_Surface_Area is 73,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 400.0,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 1.4[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1565348,,
+[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=C][C][Ring1][O][=Ring1][#Branch1][C@H1][C][C][N][C][Ring1][Branch1],O=C(CC1CCCCCC1)Nc2cccc3C(=O)N(C=Cc23)[C@H]4CCNC4,1.15,JUSKFLHUVAWKQW-KRWDZBQOSA-N,,,CHEMBL552512,,
+[O][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3,-0.58,NCEXYHBECQHGNR-UHFFFAOYSA-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.",,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,
+[O][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC(=O)c1c(Sc2ccccc2)c3cc(Cl)ccc3n1Cc4ccc(Cl)cc4,2.96,VUPOTURDKDMIGQ-UHFFFAOYSA-N,,,CHEMBL370152,,120192.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][N],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(CN5CCOCC5)s4,3.1,FPCRNQDPAAFAKL-UHFFFAOYSA-N,,,CHEMBL2059872,,355897.0
+[C][C][O][C][=Branch2][Ring1][=Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1oc(cc1C(=O)Nc2cccc(c2)C(=O)O)c3ccccc3,1.63,LKPBBFAJPOKZSN-UHFFFAOYSA-N,,,CHEMBL1531981,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc5cccnc45,3.86,JYXLNCZUBWPSBA-UHFFFAOYSA-N,,,CHEMBL1944652,,343746.0
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1,2.63,DYMOQRBZQBQYDN-UHFFFAOYSA-N,,,CHEMBL168073,,98207.0
+[C][O][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],COc1ccc2NC(=O)C(NC(=O)c3ccccc3OC)N=C(c4ccccc4)c2c1,3.8,UEKQGBYCWOKOLR-UHFFFAOYSA-N,,,CHEMBL380130,,
+[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,2.87,OPZDQVDVMCTOPA-UHFFFAOYSA-N,,,CHEMBL389792,,146970.0
+[C][C@@H1][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][#C][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][S][Ring1][N],C[C@@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3,3.58,RWIZIVMQIZHTSD-OAQYLSRUSA-N,,,CHEMBL1770465,,
+[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,1.54,XPXQYIOOPXUJDD-UHFFFAOYSA-N,,,CHEMBL48190,,
+[C][O][C][=C][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P],COc1ccnc(CSc2nc3ccccc3[nH]2)c1,2.89,GSONSIPOXDCBQT-UHFFFAOYSA-N,10540046.0,"cid is 10540046,compound_name is 2-[(4-methoxypyridin-2-yl)methylsulfanyl]-1H-benzimidazole,cid_paras is 10540046,Molecular_Weight is 271.34,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 271.07793322,Monoisotopic_Mass is 271.07793322,Topological_Polar_Surface_Area is 76.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 292,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",CHEMBL51478,,25253.0
+[O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,2.3,UDPCPBBLLQAUIE-YRWFTTLQSA-N,,,CHEMBL1224288,,228579.0
+[O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][P][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=N][Ring1][=Branch1],Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccccn5,1.0,BRUMGOABXDPNQY-UHFFFAOYSA-N,,,CHEMBL1180250,,
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3F)S(=O)(=O)C,2.7,PJKKZSMSDDSMEJ-UHFFFAOYSA-N,,,CHEMBL2010832,,348045.0
+[F][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][N][Ring1][Ring2],Fc1ncccc1OC[C@@H]2CCN2,-1.2,GVOOYVOZPRROMP-ZETCQYMHSA-N,11658390.0,"cid is 11658390,compound_name is 3-(azetidin-2-ylmethoxy)-2-(18F)fluoranylpyridine,cid_paras is 11658390,Molecular_Weight is 181.20,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 181.088075,Monoisotopic_Mass is 181.088075,Topological_Polar_Surface_Area is 34.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 168,Isotope_Atom_Count is 1,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",CHEMBL308538,,40189.0
+[O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring2][C],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N)c1,2.34,IGTFXPRHMCOQPA-UHFFFAOYSA-N,,,CHEMBL1824369,,334076.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][O][N][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][Br][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C],COc1ccc(cc1)c2nc3c(NCCCNC(=O)C)c(Br)cnc3[nH]2,3.28,CFBXWHPXNROFFK-UHFFFAOYSA-N,,,CHEMBL2011928,,348491.0
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][=Branch2][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P],COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4ccccc4)c(OC)c1,3.86,KUUCRERQLRLCSS-UHFFFAOYSA-N,,,CHEMBL471412,,189312.0
+[C][C][=C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C],Cc1ccnc(NCc2ccc(Cl)cc2)c1,3.6,NQBXTWUDCJPOEJ-UHFFFAOYSA-N,,,CHEMBL1306424,,236991.0
+[C][C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,3.8,KKSHELMUSUNFMM-UHFFFAOYSA-N,,,CHEMBL1762547,,324257.0
+[C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=N][N][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][S][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C],CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC,2.12,HOHHMYNNRAVKQB-UHFFFAOYSA-N,,,CHEMBL215275,,135023.0
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][O][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2ccc(cc2OC)c3nn[nH]n3)C(=O)C,2.8,RJJCOYBJTHKMLY-UHFFFAOYSA-N,,,CHEMBL355236,,
+[N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)C4CC4)cc3,2.46,ATKRWWYTIGCNEA-UHFFFAOYSA-N,,,CHEMBL211265,,130995.0
+[O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(N1CCOCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,2.12,HFWSSTSNALJTOM-UHFFFAOYSA-N,,,CHEMBL1946615,,343947.0
+[Cl][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)Cc4ccccc4)cc1Cl,2.13,SHRVEEBUQYOBLS-UHFFFAOYSA-N,,,CHEMBL2171215,,365676.0
+[C][C@@H1][Branch2][Ring1][N][O][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring1][=C][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,2.72,NUUZIPNBPALDNV-LLVKDONJSA-N,,,CHEMBL571526,,204208.0
+[O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3,2.42,FEOIBPWKGPFSTB-NDEPHWFRSA-N,,,CHEMBL1738748,,322886.0
+[C][O][C][=C][C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC,3.22,RNLQQRFAMDEKKT-UHFFFAOYSA-N,,,CHEMBL575099,,202000.0
+[C][S][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][S][Ring1][=Branch2],CSc1nc(C(=O)N)c(N)s1,1.21,ZGYKQSVGGNYQKY-UHFFFAOYSA-N,,,CHEMBL459219,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccccc1CN(C(=O)C)c2cnccc2Oc3ccccc3,3.0,DHZBNHMEIOBPAE-UHFFFAOYSA-N,11653141.0,"cid is 11653141,compound_name is Carbon C 11 PBR-28,cid_paras is 11653141,Molecular_Weight is 347.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 347.1588251,Monoisotopic_Mass is 347.1588251,Topological_Polar_Surface_Area is 51.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 439,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",CHEMBL2068817,,356649.0
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][C][=C][S][C][Ring1][=N][=Ring1][Branch1][=C][Ring2][Ring1][Branch1][O][C],COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC,3.7,HQAKVTYZMLDOIM-UHFFFAOYSA-N,,,CHEMBL1891338,,
+[O][C][C][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],OCCN1C=Cc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2C1=O,3.36,HGCBZJDOYPMNEY-UHFFFAOYSA-N,24760653.0,"cid is 24760653,compound_name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide,cid_paras is 24760653,Molecular_Weight is 424.8,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 424.0801546,Monoisotopic_Mass is 424.0801546,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 643.0,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",CHEMBL560219,,
+[C][C@H1][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(cc3)C4CC4)C(C)(C)C,1.23,RFWSNJBXMGANOQ-KRWDZBQOSA-N,,,CHEMBL1934426,,
+[C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(NC(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,4.14,IOAZBLSDOVWYTI-UHFFFAOYSA-N,,,CHEMBL1829442,,334753.0
+[O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OC[C@@H](O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.27,UICNBXVDHCBKCE-JSGCOSHPSA-N,,,CHEMBL396724,,146468.0
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](O)C3)c2c1,0.37,JSYFJFPXKDQANW-QUCCMNQESA-N,,,CHEMBL2164747,,
+[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ncccc2c1,2.09,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@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C[C@H](NC1=NC(=O)[C@@](C)(S1)C(F)(F)F)c2ccccc2F,3.1,KNHNFKZUNFPPQE-JVXZTZIISA-N,,,CHEMBL384684,,136412.0
+[C][C@@H1][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],C[C@@H](N)COc1c(C)cccc1C,0.6,VLPIATFUUWWMKC-SNVBAGLBSA-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.",CHEMBL147507,,
+[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],CC1N=C(N)N=C(N)N1c2ccc(Cl)cc2,-0.8,WHWDLTBBQLJYCJ-UHFFFAOYSA-N,,,CHEMBL93484,,52829.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN4CCOCC4,3.4,DUCBKFANLUPMGX-UHFFFAOYSA-N,,,CHEMBL384699,,133689.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][P][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45,2.6,GNWHRHGTIBRNSM-UHFFFAOYSA-N,9908783.0,"This molecule is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.",CHEMBL1213082,,226754.0
+[C][O][C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring1][O][=C][Ring1][#C],COc1ccc2nc3ccccc3c(N)c2c1,1.0,MPQHRPVQJUEINF-UHFFFAOYSA-N,,,CHEMBL578723,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C(F)(F)F,1.27,HYJFNTQMONCVNH-UHFFFAOYSA-N,,,CHEMBL214350,,
+[C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccsc3)c4ccccc4,2.66,MYIZPPSONMKYOD-QUZMYUOTSA-N,,,CHEMBL1682950,,
+[C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F,3.9,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@@H1][C][N][Branch1][=Branch2][C][C@H1][Branch1][C][C][O][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=N][Ring2][Ring1][#Branch1],C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOCC3)c4ccc(Nc5ccccc5)nc4n2,4.12,CVULCVVIQYHGSW-CALCHBBNSA-N,,,CHEMBL1079324,,
+[O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][NH1][C][Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Ring1][#Branch1][=C][Ring1][N][C][C][=C][N][=C][N][=Ring1][=Branch1],OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4,1.85,CATQHDWESBRRQA-UHFFFAOYSA-N,9865587.0,"These molecules is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.",CHEMBL1090173,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,3.12,YASXCJCKSILTAJ-UHFFFAOYSA-N,23443327.0,"cid is 23443327,compound_name is N-[5-(3-Dimethylamino-benzoylamino)-2-methyl-phenyl]-3,4-dimethoxy-benzamide,cid_paras is 23443327,Molecular_Weight is 433.5,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 433.20015635,Monoisotopic_Mass is 433.20015635,Topological_Polar_Surface_Area is 79.9,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 628.0,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",CHEMBL413558,,110805.0
+[C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],CNCc1cccc(c1)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,1.26,MZFFDHRVQXFAKC-HDICACEKSA-N,,,CHEMBL2336329,,380461.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][O][O][C][C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C],COc1ccc(cc1)c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2,1.55,XVLUNMSWJVTNRP-UHFFFAOYSA-N,,,CHEMBL2011927,,348490.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][C][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1],COc1ccc(cc1)c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2,0.25,GRIONNZJVZNNLU-UHFFFAOYSA-N,,,CHEMBL2011937,,348500.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Ring1][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][Branch1][C][F][F][N][=C][Ring2][Ring1][Ring2][Ring1][P],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CC(F)(F)C4(F)F)nc23,1.42,VSWMHQDCWRIITL-MDSCUQPFSA-N,,,CHEMBL1933594,,
+[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S],O=C(NC1CC1)Nc2c[nH]nc2c3nc4cc(CN5CCOCC5)ccc4[nH]3,2.3,LOLPPWBBNUVNQZ-UHFFFAOYSA-N,135398495.0,"This molecule is an aurora Kinase inhibitor developed by Astex Therapeutics for the treatment of cancer. It was discovered and developed internally using Astex’s fragment-based drug discovery platform, Pyramid.",CHEMBL495727,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][NH1][Ring1][Branch1],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc[nH]4,3.01,KMSKKYBHDQYHMC-UHFFFAOYSA-N,,,CHEMBL2059865,,355890.0
+[N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1cc(ncn1)c2ccccc2,1.91,NYXYYBHDSNBGOS-UHFFFAOYSA-N,,,CHEMBL1770733,,
+[C][C][O][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][S],Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,-0.56,JLKIGFTWXXRPMT-UHFFFAOYSA-N,5329.0,"Crystals or white powder. (NTP, 1992)",CHEMBL443,,
+[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O],Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cc5ccccc5s4)C3=O,2.0,KSULRIAPVGFERN-UHFFFAOYSA-N,,,CHEMBL388337,,142072.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,-0.22,ACAKBZZHDIANCL-FQEVSTJZSA-N,,,CHEMBL2030815,,351860.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][N][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2cnc(OCc3ccc(cc3)S(=O)(=O)C)cn2,3.4,RJSYUHPZVHYMGW-UHFFFAOYSA-N,,,CHEMBL2086653,,
+[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring1][P][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch2][O],CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,2.5,IFRGXKKQHBVPCQ-UHFFFAOYSA-N,11955716.0,"This molecule is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of resorcinols, a member of benzamides, a tertiary carboxamide, a member of isoindoles and a N-alkylpiperazine.",CHEMBL1214827,,
+[C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][Branch1],COC1(CCOCC1)c2cc(F)cc(OCc3ccc4N(C)C(=O)C=Cc4c3)c2,3.52,SLZBEPLWGGRZAY-UHFFFAOYSA-N,,,CHEMBL20403,,8191.0
+[O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][#C][=Ring1][=Branch1],Oc1ccc(CCNCCS(=O)(=O)CCCOCCNc2ccccc2)c3sc(O)nc13,1.98,ZIQNVVREPNIIRD-UHFFFAOYSA-N,,,CHEMBL320777,,
+[C][C@H1][Branch2][Ring1][#Branch2][N][C][=N][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,1.79,RDRRGPBIENGEQJ-QMMMGPOBSA-N,,,CHEMBL1650697,,318586.0
+[C][O][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch2][Ring1][Branch1][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][N],COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCN(C)CCO)C(=O)N,3.2,LMFNTPHSFMIWNQ-UHFFFAOYSA-N,,,CHEMBL481230,,177563.0
+[C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(Nc1ncnc2ccccc12)c3ccccc3,3.21,FVWANTDQRFSCAL-UHFFFAOYSA-N,616573.0,"This molecule is a member of the class of quinazolines that is quinazoline which is substituted by a benzylnitrilo group at position 4. It is a member of quinazolines, a secondary amino compound and a member of benzenes.",CHEMBL102726,,60517.0
+[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][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc4C3,2.47,OWULRRZVAXTQNS-UHFFFAOYSA-N,,,CHEMBL1704514,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Nc1ccc(cc1)C2(CCCCC2)c3ccc(N)cc3,3.2,ZSQIQUAKDNTQOI-UHFFFAOYSA-N,,,CHEMBL1472545,,279518.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3,3.86,NEQSWPCDHDQINX-MRXNPFEDSA-N,9886086.0,This molecule is a member of acetamides.,CHEMBL1096435,,218978.0
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C],CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(Cl)cc23)c1C,2.75,XPLJEFSRINKZLC-ATVHPVEESA-N,5329103.0,"This molecule is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a tertiary amino compound and an olefinic compound. It is functionally related to a 3-methyleneoxindole.",CHEMBL13485,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3,3.0,LHZWKWCEAXQUMX-UHFFFAOYSA-N,,,CHEMBL1081913,,
+[C][C@@][Branch1][C][O][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)C)C(F)(F)F,2.08,DZNOYNAVIGLCIO-SNVBAGLBSA-N,10665223.0,"cid is 10665223,compound_name is (2R)-N-(2-chloro-4-methylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide,cid_paras is 10665223,Molecular_Weight is 345.72,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 345.0049412,Monoisotopic_Mass is 345.0049412,Topological_Polar_Surface_Area is 91.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 505,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",CHEMBL73048,,39677.0
+[Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1],Clc1ccc2nsnc2c1NC3=NCCN3,0.71,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,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],CCS(=O)(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O,-0.29,CMGUAOOJGFBGME-UHFFFAOYSA-N,,,CHEMBL1917459,,
+[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1,-0.04,QJPJMPQXWLLPPI-NRFANRHFSA-N,,,CHEMBL2030799,,351847.0
+[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][=Branch2][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][C],CCCc1c(O)c(ccc1OCc2ccc(cc2)c3nn[nH]n3)C(=O)C,3.1,YPUUTNJQPHSGDA-UHFFFAOYSA-N,,,CHEMBL167597,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C)c2ccccc2,1.1,VLBXOYVWEBHPSO-UHFFFAOYSA-N,,,CHEMBL1951164,,344736.0
+[O][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][C][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1],OCCCN(Cc1ccc(F)cc1)C(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,3.04,TVRSQRQEYMGJLM-UHFFFAOYSA-N,,,CHEMBL549635,,198118.0
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN(C1CCN(Cc2ccc(cc2)c3noc(C)n3)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,2.1,XATVWHZPOVAVCL-UHFFFAOYSA-N,,,CHEMBL2010841,,348054.0
+[C][N][C][C][N][Branch2][Branch1][Ring1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring2][Ring2],CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1,2.5,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][N][C][=N][C][Branch1][Branch1][S][C][C][C][=N][C][=C][Ring1][#Branch2][N][=N][N][Ring1][Branch1][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O,3.07,VEJDIHYHYBKHNO-OXHZDVMGSA-N,,,CHEMBL401158,,156369.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccn2)C1)C(C)(C)C,-0.55,PVWUDIJTUZCOMT-YTQUADARSA-N,,,CHEMBL1950861,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,2.01,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][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,0.31,OVNWHOGUZJEKAS-UHFFFAOYSA-N,11655069.0,"cid is 11655069,compound_name is [4-Chloro-2-[[3-methyl-4-(phenylsulfonyl)-1-piperazinyl]methyl]phenoxy]acetic Acid,cid_paras is 11655069,Molecular_Weight is 438.9,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 438.1016207,Monoisotopic_Mass is 438.1016207,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 650,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",CHEMBL1689118,,
+[O][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=CNC(=O)c2ccc(F)cc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.93,RMQXJQUUIKBXMM-OAHLLOKOSA-N,,,CHEMBL2207280,,370196.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2S(=O)(=O)N4CC[C@@H](O)C4,3.32,QFJAWVIERUMTED-OAHLLOKOSA-N,24825261.0,"cid is 24825261,compound_name is Thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, (rac)-21,cid_paras is 24825261,Molecular_Weight is 545.6,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 6,Exact_Mass is 545.12659777,Monoisotopic_Mass is 545.12659777,Topological_Polar_Surface_Area is 135,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 958.0,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",CHEMBL378405,,127063.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Cc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.71,IGLADUDHPDHSRD-UHFFFAOYSA-N,,,CHEMBL2171038,,365607.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],COc1cccc(n1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,3.37,FWWFUGDJLTVEBU-UHFFFAOYSA-N,,,CHEMBL1762534,,324244.0
+[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][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,-0.41,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][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],OC(=O)c1cn(Cc2ccccc2)c3ccccc13,1.19,LVYDDRHDOKXFMW-UHFFFAOYSA-N,,,CHEMBL1775161,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch2],CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2,2.83,SWSRBEFGWBCERT-UHFFFAOYSA-N,,,CHEMBL366255,,110800.0
+[C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][O][=O][=C][C][=C][N][=C][Branch1][Branch2][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][#N],CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc4cnc(nc14)C#N,0.75,GXGLUMCONRSMLM-UHFFFAOYSA-N,,,CHEMBL249966,,156649.0
+[C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,1.81,UAEARXVVDWXLHE-UHFFFAOYSA-N,11712071.0,"cid is 11712071,compound_name is n-(2-Aminophenyl)-4-{3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide,cid_paras is 11712071,Molecular_Weight is 450.0,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 449.1982382,Monoisotopic_Mass is 449.1982382,Topological_Polar_Surface_Area is 74.5,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 591,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",CHEMBL402542,,160041.0
+[C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)Nc1cc(sc1C(=O)N)c2ccccc2,2.71,FQHAURJASXHLTM-UHFFFAOYSA-N,11651993.0,"cid is 11651993,compound_name is 3-(3-Methyl-ureido)-5-phenyl-thiophene-2-carboxylic acid amide,cid_paras is 11651993,Molecular_Weight is 275.33,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 275.07284784,Monoisotopic_Mass is 275.07284784,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 345,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",CHEMBL383723,,127462.0
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2],CCCSc1ncccc1C(=O)NC2CCC(F)(F)CC2,2.85,XDYMNTTUQHFPGU-UHFFFAOYSA-N,,,CHEMBL2153176,,362824.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(C)cc3,3.43,ZASCHQPPNGSAKO-UHFFFAOYSA-N,,,CHEMBL1576801,,
+[C][O][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][Ring1][C][O][C][=C][N][Ring1][O][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(CO)ccn34)N5CCN(CC5)C(=O)C,3.1,PZENQMNWRNEQGA-UHFFFAOYSA-N,,,CHEMBL1809207,,331775.0
+[C][C][=N][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][Ring1][P][N][Ring2][Ring1][=Branch1][C],Cc1ncc(c2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)n1C,1.6,UQEPZHPATDPKPO-UHFFFAOYSA-N,,,CHEMBL484738,,188076.0
+[C][N][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Ring1][C][#N],CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCNCC4)ncc2C#N,1.9,HMCJMBDXHYZRRL-UHFFFAOYSA-N,,,CHEMBL2348642,,382222.0
+[Cl][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@H1][C][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl],Clc1ccc(NC(=O)N2CCN(C[C@H]3CN(CCO3)C4CC4)CC2)cc1Cl,3.32,IXACLKNSEGSKGF-INIZCTEOSA-N,,,CHEMBL2036774,,353115.0
+[C][C][C][Branch2][Ring1][Ring2][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccccc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,1.38,FKMNVNLDVKVREQ-UHFFFAOYSA-N,,,CHEMBL1829270,,334651.0
+[N][C][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],NC1=NC(Nc2cccc(F)c12)c3cccs3,0.91,OGKZGPSVQKXXOY-UHFFFAOYSA-N,,,CHEMBL1221607,,227637.0
+[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][Ring2][Ring1][Ring1][Ring1][#Branch1],CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,2.69,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][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],Cn1cncc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56,3.62,YJSCFGHVKVKFJP-UHFFFAOYSA-N,,,CHEMBL2087847,,358386.0
+[C][C][Branch1][C][C][Branch1][C][N][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][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=O],CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O,1.0,UJVDJAPJQWZRFR-DHIUTWEWSA-N,9804938.0,"This molecule is used in the diagnosis of adult GH deficiency (AGHD). More specifically, macimorelin is a peptidomimetic growth hormone secretagogue (GHS) that acts as an agonist of GH secretagogue receptor, or ghrelin receptor (GHS-R1a) to dose-dependently increase GH levels. Growth hormone secretagogues (GHS) represent a new class of pharmacological agents which have the potential to be used in numerous clinical applications. They include treatment for growth retardation in children and cachexia associated with chronic disease such as AIDS and cancer.   Growth hormone (GH) is classically linked with linear growth during childhood. In deficiency of this hormone, AGHD is commonly associated with increased fat mass (particularly in the abdominal region), decreased lean body mass, osteopenia, dyslipidemia, insulin resistance, and/or glucose intolerance overtime. In addition, individuals with may be susceptible to cardiovascular complications from altered structures and function. Risk factors of AGHD include a history of childhood-onset GH deficiency or with hypothalamic/pituitary disease, surgery, or irradiation to these areas, head trauma, or evidence of other pituitary hormone deficiencies. While there are various therapies available such as GH replacement therapy, the absence of panhypopituitarism and low serum IGF-I levels with nonspecific clinical symptoms pose challenges to the detection and diagnosis of AGHD. The diagnosis of AGHD requires biochemical confirmation with at least 1 GH stimulation test. Macimorelin is clinically useful since it displays good stability and oral bioavailability with comparable affinity to ghrelin receptor as its endogenous ligand. In clinical studies involving healthy subjects, macimorelin stimulated GH release in a dose-dependent manner with good tolerability.  Macimorelin, developed by Aeterna Zentaris, was approved by the FDA in December 2017 under the market name Macrilen for oral solution.",CHEMBL278623,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc(cc1)c2c[nH]c(n2)c3ccccc3,3.8,FHHCKYIBYRNHOZ-UHFFFAOYSA-N,,,CHEMBL327027,,70718.0
+[C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1(NC(=O)N(C)C1=O)c2ccccc2,1.59,GMHKMTDVRCWUDX-UHFFFAOYSA-N,4060.0,"This molecule is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.",CHEMBL861,,
+[O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2],O[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,0.45,PAHMIIXOZFIUNC-IRLDBZIGSA-N,,,CHEMBL2164741,,
+[C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][NH1][C][=Ring1][#Branch2][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][\-Ring1][#Branch2][Ring1][=Branch1],Cc1c(CCC(=O)O)c[nH]c1\C=C\2/C(=O)Nc3ccccc23,1.05,XZLCDAKBNFQCMU-JYRVWZFOSA-N,,,CHEMBL344319,,89675.0
+[C][O][C][C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COCCOc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,2.24,HJBIOYGBCCKLGS-UHFFFAOYSA-N,,,CHEMBL481205,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(C)CC4,2.72,PUGRPTFZBHHZPM-UHFFFAOYSA-N,,,CHEMBL214798,,133701.0
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][\C][=Branch1][=Branch2][=C][\N][C][=N][C][=N][Ring1][Branch1][\O][C][C][C][C][C][C][C][Ring1][#Branch1],Clc1cccc(Cl)c1\C(=C\n2cncn2)\OC3CCCCCC3,4.1,STCVFKBRXOEQRF-YBEGLDIGSA-N,10428048.0,"cid is 10428048,compound_name is 1-[(Z)-2-cycloheptyloxy-2-(2,6-dichlorophenyl)ethenyl]-1,2,4-triazole,cid_paras is 10428048,Molecular_Weight is 352.3,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 351.0905176,Monoisotopic_Mass is 351.0905176,Topological_Polar_Surface_Area is 39.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,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",CHEMBL305406,,37688.0
+[Br][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1],Brc1oc(cc1)c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2,4.38,QWMWFJCNXBNLIF-UHFFFAOYSA-N,,,CHEMBL1312599,,
+[N][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][Ring1][=Branch1][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2],Nc1c2C(=O)N(Cc2nc3c(cccc13)c4ncccn4)C5CCC5,1.85,TWSTVDPXWQPIIM-UHFFFAOYSA-N,,,CHEMBL1631466,,316348.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][NH1][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O,3.37,GSBFARPNIZUMHA-UHFFFAOYSA-N,764764.0,"CID is 764764,compound_name is 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol,cid_paras is 764764,Molecular_Weight is 296.32,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 296.11609238,Monoisotopic_Mass is 296.11609238,Topological_Polar_Surface_Area is 78.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 360.0,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",CHEMBL192894,,
+[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)c3cccs3,2.09,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][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(N1Cc2ccccc2C1=O)c3ccccc3,3.0,OHXLVBFNCNKYHU-UHFFFAOYSA-N,3530398.0,"cid is 3530398,compound_name is 2-(1-phenylethyl)-3H-isoindol-1-one,cid_paras is 3530398,Molecular_Weight is 237.30,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 237.115364102,Monoisotopic_Mass is 237.115364102,Topological_Polar_Surface_Area is 20.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 308,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",CHEMBL44245,,
+[C][O][C][=C][C][=C][Branch2][Ring1][S][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O],COc1ccc(N(C(C)C(=O)NC2CCCC2)C(=O)c3ccccc3)c(OC)c1,3.02,QWXDWEPEAHOPQE-UHFFFAOYSA-N,,,CHEMBL472258,,
+[N][C][=N][C][=Branch1][=Branch2][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1=NC(=CC(=O)N1)CCc2ccccc2,1.4,CNBSPUGFNQVSJS-UHFFFAOYSA-N,,,CHEMBL235821,,149230.0
+[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COCCOc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.1,ANDINJSVEXTMCP-UHFFFAOYSA-N,,,CHEMBL2335886,,380324.0
+[C][C@H1][Branch2][Ring1][N][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=C][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c3ccc(F)cn3,3.11,HIHOEGPXVVKJPP-JTQLQIEISA-N,,,CHEMBL1774056,,326065.0
+[O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,0.67,VZFLYUUKLKQOKA-UHFFFAOYSA-N,,,CHEMBL232627,,146439.0
+[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][S],CC(C)n1c2ccccc2c3c(C)c(NC(=O)N4CCOCC4)ccc13,3.5,ZNFMHLDBJPAFEQ-UHFFFAOYSA-N,,,CHEMBL325226,,69820.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],Fc1ccccc1c2ccc3c(c2)C(=O)C(=O)c4ccccc34,2.92,LNJBKOCRJULNLN-UHFFFAOYSA-N,10582552.0,"cid is 10582552,compound_name is 2-(2-Fluoro-phenyl)-phenanthrene-9,10-dione,cid_paras is 10582552,Molecular_Weight is 302.3,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 302.07430775,Monoisotopic_Mass is 302.07430775,Topological_Polar_Surface_Area is 34.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,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 1,Compound_Is_Canonicalized is Yes",CHEMBL300664,,25813.0
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][S],Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1,2.45,DTPWIWAJFPLHER-UHFFFAOYSA-N,,,CHEMBL110941,,
+[C][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][S][C][Ring1][Branch2][=N][Ring1][N],Cc1ccc2c(N)c(C#N)sc2n1,2.23,FRPUSNBCUUHWOT-UHFFFAOYSA-N,,,CHEMBL1575581,,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=S(=O)(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccc4OCCOc4c3,1.97,HAZAYJDIEUZGDJ-UHFFFAOYSA-N,,,CHEMBL1340091,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1ccc(cc1)C(CNC(=O)Nc2ccccc2)N3CCN(C)CC3,1.5,ILMKQIDYFIVYTH-UHFFFAOYSA-N,16803372.0,"cid is 16803372,compound_name is 1-(2-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl)-3-phenylurea,cid_paras is 16803372,Molecular_Weight is 368.5,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 368.22122615,Monoisotopic_Mass is 368.22122615,Topological_Polar_Surface_Area is 56.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 440,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",CHEMBL1709618,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],COc1ccc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc1,3.51,OTATXPKPKQJQIB-UHFFFAOYSA-N,,,CHEMBL573287,,201974.0
+[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1ccc(NC(=O)c2ccc(c(C)c2)c3ccncc3)cc1N4CCN(C)CC4,2.56,GNOXPYACARZYMW-UHFFFAOYSA-N,,,CHEMBL1908856,,
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1ncccc1C(=O)N(C)C2CCCCC2,3.36,CKGNHSVKAWCUKU-UHFFFAOYSA-N,,,CHEMBL2153175,,362823.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],CCOC(=O)C1=Cc2ccc(O)cc2OC1=O,1.2,IETDBZQIWIJQJG-UHFFFAOYSA-N,,,CHEMBL155103,,
+[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],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC,3.67,VOPNWXZDJKCCRE-UHFFFAOYSA-N,,,CHEMBL301018,,29755.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],OC(=O)COc1ccc(cc1c2ccccc2)[N+](=O)[O-],-0.69,AWOLOLKCVZPBPS-UHFFFAOYSA-N,11818138.0,"cid is 11818138,compound_name is [(5-Nitrobiphenyl-2-yl)oxy]acetic acid,cid_paras is 11818138,Molecular_Weight is 273.24,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 273.06372245,Monoisotopic_Mass is 273.06372245,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 348,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",CHEMBL1778612,,
+[C][C][C][S][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1c(cnn1c2cccc(c2)C(=O)O)C(=O)NC3CCCCC3,0.7,BDZUZNJQNGZOIM-UHFFFAOYSA-N,,,CHEMBL2177110,,366515.0
+[N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],Nc1ncnc(Nc2ccccc2)n1,1.4,YMFGJWGABDOFID-UHFFFAOYSA-N,10832.0,"This molecule is a diamino-1,3,5-triazine.",CHEMBL13589,,4823.0
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccsc3,1.06,PBCBIZJDVCDFNU-JTQLQIEISA-N,,,CHEMBL520734,,168572.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][\C][=Branch1][=N][=C][Branch1][C][\Cl][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3,4.09,GKIRPKYJQBWNGO-OCEACIFDSA-N,1548953.0,This molecule is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene.,CHEMBL954,,
+[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][\C][=C][/C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][\C][=C][\C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][Branch2],COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1,1.64,NEQZWEXWOFPKOT-BYRRXHGESA-N,9863776.0,"This molecule is a macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.",CHEMBL1077979,,216447.0
+[C][C][N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring2][Ring1][=O],CCN1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O,2.75,TVENGSGQLJMALI-UHFFFAOYSA-N,24765714.0,"cid is 24765714,compound_name is 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide,cid_paras is 24765714,Molecular_Weight is 522.6,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 522.3066871,Monoisotopic_Mass is 522.3066871,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 818.0,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",CHEMBL1967560,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F,1.5,ALMACYDZFBMGOR-UHFFFAOYSA-N,,,CHEMBL108939,,64241.0
+[O][=C][C][=C][Branch2][Ring1][=C][C][=C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1C=C(C=CN1c2ccc3c(cnn3CCN4CCCC4)c2)c5ccccc5,1.6,JQBMDYHAADFKSN-UHFFFAOYSA-N,,,CHEMBL1289717,,
+[C][C][=N][C][=Branch1][P][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CC1=NC(=C(NC1=O)c2ccccc2)c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccccc56)cc3,3.8,VQEYGNWUFJMZPZ-UHFFFAOYSA-N,,,CHEMBL178397,,106199.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(N2CCN(CC2)C(=O)COCc3ccccn3)c(Cl)c1,3.47,WAOGQORHVHHTAW-UHFFFAOYSA-N,24763202.0,"cid is 24763202,compound_name is 1-(4-(2,4-Dichlorophenyl)piperazin-1-yl)-2-(pyridin-2-ylmethoxy)ethanone,cid_paras is 24763202,Molecular_Weight is 380.3,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 379.0854322,Monoisotopic_Mass is 379.0854322,Topological_Polar_Surface_Area is 45.7,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 433.0,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",CHEMBL1290108,,
+[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CC(C)C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.93,DUMBOKZAFBZKLT-URXFXBBRSA-N,,,CHEMBL2179276,,
+[C][C@H1][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],C[C@H](c1c[nH]cn1)c2cccc(C)c2C,2.79,CUHVIMMYOGQXCV-NSHDSACASA-N,5311068.0,"This molecule is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine.",CHEMBL778,,
+[O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],OC1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,1.89,BXROQSXLYZDORH-UHFFFAOYSA-N,,,CHEMBL1946617,,343949.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],COc1ccc(cc1)N2Sc3ccccc3C2=O,3.02,ADVCMQZATPXDMZ-UHFFFAOYSA-N,11054313.0,This molecule is a member of benzothiazoles.,CHEMBL327502,,
+[C][C][C][Branch2][Ring1][N][N][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CC1CCNCC1)C(=O)c2ccc(C)cc2)C3=Nc4ccsc4C(=O)N3Cc5ccccc5,1.33,GAXACNNUIGDQNV-UHFFFAOYSA-N,,,CHEMBL1829261,,334642.0
+[C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][=C][S][Ring1][P],CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1,-0.82,LMDXCMJWFMSUAI-UHFFFAOYSA-N,,,CHEMBL2326864,,378575.0
+[C][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][P],CN1C[C@H](c2ccccc2)c3cccc(N)c3C1,2.11,XXPANQJNYNUNES-CQSZACIVSA-N,12884652.0,This molecule is the R enantiomer of nomifensine. It is an enantiomer of a (S)-nomifensine.,CHEMBL400964,,158139.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][Branch1][C][C][C][=N][C][=C][Ring2][Ring1][#Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F,2.16,BACSZMCLZIDTIO-IBGZPJMESA-N,,,CHEMBL460102,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=N][Ring2][Ring1][=Branch1],COc1ccc(NC(=O)c2oc(Nc3ccccc3F)nn2)cn1,3.2,JQIYZKJLDLHGPV-UHFFFAOYSA-N,,,CHEMBL2036581,,352997.0
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][S][Ring2][Ring1][#C],Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1,2.41,BBUIQTAEZIRYKH-UHFFFAOYSA-N,,,CHEMBL322722,,
+[O][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1cn2cc(F)ccc2n1)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.33,PCRWWFINVOSHRN-OAHLLOKOSA-N,,,CHEMBL2208425,,370605.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(CCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,0.51,CFUKCNIRQBDDDD-NRFANRHFSA-N,,,CHEMBL2031158,,351989.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)NC)n4ccc(n4)C(F)(F)F,2.21,NRPNJRAEKQHKFB-UHFFFAOYSA-N,,,CHEMBL2059376,,355770.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(ccc1Cn2cnc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,0.9,NGJQHMGDZSEEFT-UHFFFAOYSA-N,14763103.0,"cid is 14763103,compound_name is N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]benzimidazol-1-yl]methyl]-3-methoxybenzamide,cid_paras is 14763103,Molecular_Weight is 546.6,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 9,Exact_Mass is 546.19369124,Monoisotopic_Mass is 546.19369124,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 944,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",CHEMBL420055,,
+[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],NC(=N)c1cc2c(I)cccc2s1,0.74,YERQOXAYAFWFEJ-UHFFFAOYSA-N,,,CHEMBL60088,,32939.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],Oc1ccc(cc1)C2=CC(=O)c3ccccc3N2,2.34,NFHVMJUQDROCSJ-UHFFFAOYSA-N,11630056.0,"cid is 11630056,compound_name is 2-(4-Hydroxy-phenyl)-1h-quinolin-4-one,cid_paras is 11630056,Molecular_Weight is 237.25,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 237.078978594,Monoisotopic_Mass is 237.078978594,Topological_Polar_Surface_Area is 49.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 356,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",CHEMBL2030006,,
+[C][N][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][Ring2][C][Ring1][=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][Branch1][C][C][Branch1][C][C][N],CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N,2.1,VQPFSIRUEPQQPP-MXBOTTGLSA-N,9828911.0,"This molecule is a synthetic, orally bioavailable, small-molecule ghrelin mimetic with appetite-stimulating and anabolic activities. This molecule binds to and stimulates the growth hormone secretagogue receptor (GHSR) centrally, thereby mimicking the appetite-stimulating and growth hormone-releasing effects of ghrelin. Stimulation of GHSR may also reduce the production of the pro-inflammatory cytokines TNF-alpha and interleukin-6, which may play a direct role in cancer-related loss of appetite.",CHEMBL2110579,,
+[C][C][=N][C][Branch2][Ring1][N][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][Branch1][=N][Ring2][Ring1][#Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,3.41,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][=C][C][=C][Branch2][Ring2][#Branch1][C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][S],Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1,2.07,FIDWUJWRKJJJLL-UHFFFAOYSA-N,,,CHEMBL324875,,
+[C][C][=C][C][=C][N][C][=Branch1][C][=O][O][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][=C][Branch1][=Branch1][O][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],Cc1ccc2NC(=O)OC3(CCN(CCc4nc(oc4C)c5ccccc5)CC3)c2c1,4.2,ODNICNWASXKNNQ-UHFFFAOYSA-N,9953769.0,"This molecule is a member of 1,3-oxazoles.",CHEMBL134074,,79053.0
+[C][C][N][C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][N][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],CCn1c(SCC(=O)Nc2c(cnn2c3ccccc3)C#N)nnc1c4cccs4,2.1,ZLMHFGRQGCZCHI-UHFFFAOYSA-N,,,CHEMBL1718768,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ncnc2c1ncn2Cc3ccccc3,1.53,MRHCSNNEUHXNIC-UHFFFAOYSA-N,,,CHEMBL266094,,963.0
+[C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],CC(C)C[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,2.8,YHYBBASOOKRIQD-QMMMGPOBSA-N,39418872.0,"cid is 39418872,compound_name is 5-chloro-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]thiophene-2-sulfonamide,cid_paras is 39418872,Molecular_Weight is 297.8,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 297.0260134,Monoisotopic_Mass is 297.0260134,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 329.0,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",CHEMBL452464,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C],CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3ccc(cc3F)S(=O)(=O)C)c2C,3.7,FEGPUMZPRQGWFH-UHFFFAOYSA-N,11503692.0,"cid is 11503692,compound_name is 4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester,cid_paras is 11503692,Molecular_Weight is 467.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 467.15263489,Monoisotopic_Mass is 467.15263489,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 726,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",CHEMBL1951011,,
+[N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][O][C][O][=C][Ring1][N],Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@@H](O)CO)c3,1.91,IJDQETGUEUJVTB-HNNXBMFYSA-N,5327067.0,"This molecule is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has a role as a protein kinase inhibitor. It is a benzoylpyrazole, an organofluorine compound, a primary amino compound and a member of propane-1,2-diols. It is functionally related to a monofluorobenzene and a 4-benzoylpyrazole.",CHEMBL203567,,
+[C][C][C][Branch2][Ring1][O][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(cc1)C(C)C)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,2.72,OSFWTSQMFSKNRE-UHFFFAOYSA-N,,,CHEMBL1829408,,334728.0
+[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccc(c2)C(=O)O)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,1.2,FECSXOBPNUYCBT-UHFFFAOYSA-N,11757806.0,"cid is 11757806,compound_name is 3-{5-Benzyloxycarbonylamino-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyridin-2-yl}-benzoic acid,cid_paras is 11757806,Molecular_Weight is 573.5,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 11,Exact_Mass is 573.17228466,Monoisotopic_Mass is 573.17228466,Topological_Polar_Surface_Area is 142,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1080,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",CHEMBL325873,,66006.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C],Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C,-1.02,UPSPUYADGBWSHF-UHFFFAOYSA-N,5509.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) that is available by prescription only and used for therapy of chronic arthritis. This molecule is associated with low rates of serum aminotransferase elevations during therapy and has been linked to rare instances of clinically apparent drug induced liver injury.,CHEMBL1020,,
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],COc1cc(ccc1Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C,2.0,FZLJIXUUQNYCNR-UHFFFAOYSA-N,,,CHEMBL300846,,25640.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CC(=O)Nc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.04,QVFDWLFJHGRHCK-UHFFFAOYSA-N,,,CHEMBL2335889,,380327.0
+[C][O][C][C][N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],COCCNc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,2.18,PMESBKKQUTYHGL-UHFFFAOYSA-N,10470886.0,"cid is 10470886,compound_name is 6-Amino-9-benzyl-8-hydroxy-2-(2-methoxyethyl)aminopurine,cid_paras is 10470886,Molecular_Weight is 314.34,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 314.14912384,Monoisotopic_Mass is 314.14912384,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 403,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",CHEMBL206200,,
+[O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][=O],OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)CC[N+](=O)[O-])c(F)cc3C1=O,0.22,XJPQKLJJDPCGAQ-UHFFFAOYSA-N,,,CHEMBL1818381,,332622.0
+[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][Ring2][Ring1][Branch2],Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)s1,2.44,RLHOWHVHHMGIKE-ALXJQNPVSA-N,,,CHEMBL1257578,,230936.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][Branch1][=Ring1][#Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Cc13,3.36,VEDVRGDEFIRTMR-SECBINFHSA-N,,,CHEMBL257269,,165276.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC,3.1,GOOMUHBHUSAARV-UHFFFAOYSA-N,1475063.0,"CID is 1475063,compound_name is N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine,cid_paras is 1475063,Molecular_Weight is 299.3,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 299.10700486,Monoisotopic_Mass is 299.10700486,Topological_Polar_Surface_Area is 56.3,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 352.0,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",CHEMBL224013,,
+[C][C@H1][Branch2][Ring2][C][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4,3.45,ZIPDKFHUDBCNEM-LBPRGKRZSA-N,123481990.0,"cid is 123481990,compound_name is 2-[[2-[1-(5-Fluoropyridin-2-yl)ethylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile,cid_paras is 123481990,Molecular_Weight is 426.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 6,Exact_Mass is 426.13865659,Monoisotopic_Mass is 426.13865659,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 602,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",CHEMBL1087398,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=S][N][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=S)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-1.04,UKDSSZLSAYKMKY-UHFFFAOYSA-N,,,CHEMBL1951074,,344728.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],COc1ccccc1CNC(=O)c2ccc3cnccc3n2,1.8,HLBZZLBQILSCEX-UHFFFAOYSA-N,484990.0,"CID is 484990,compound_name is N-[(2-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide,cid_paras is 484990,Molecular_Weight is 293.32,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 293.11642673,Monoisotopic_Mass is 293.11642673,Topological_Polar_Surface_Area is 64.1,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 377.0,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",CHEMBL268362,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][=Branch1][C][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C],CC(=O)Nc1ccc2c(c1)c(cn2C)c3cc(NC4CC4)n5ncc(C#N)c5n3,2.94,QRFPAAIZIPRHSO-UHFFFAOYSA-N,,,CHEMBL2062580,,355970.0
+[C][C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2],CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,2.55,LHUAYUBPRYGIMX-AWEZNQCLSA-N,,,CHEMBL2151325,,362005.0
+[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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],CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3,3.98,SYHDSBBKRLVLFF-UHFFFAOYSA-N,6536.0,This molecule is a stilbenoid. It has a role as an anticoronaviral agent.,CHEMBL187709,,113839.0
+[C][C][=C][N][Branch2][Ring2][#C][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Ring2][Ring1][P][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)N)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,1.96,NMOHOJMWILRMES-INIZCTEOSA-N,,,CHEMBL2331743,,
+[N][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1],NC1=CC2=NNC(=O)N2c3cc(ccc13)c4occc4,2.48,XKURAGPVCCMCPB-UHFFFAOYSA-N,,,CHEMBL2012863,,348867.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,4.05,KGXOEHIYVHCAAK-UHFFFAOYSA-N,,,CHEMBL336619,,78147.0
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],Nc1nccc(n1)c2cccs2,1.75,IXOUSLAWDHODKH-UHFFFAOYSA-N,,,CHEMBL1458783,,
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CN1CCC(CC1)(C#N)c2cccc3ccccc23,2.73,KJGHRSCIVZCKKP-UHFFFAOYSA-N,,,CHEMBL324465,,65378.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3Cl)c2cc1OC,3.4,LAJVUASLPHMQCC-UHFFFAOYSA-N,,,CHEMBL519779,,177459.0
+[N][\C][=Branch2][Ring1][=Branch1][=C][Branch1][Ring1][\C][#N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][\S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],N\C(=C(\C#N)/c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2,3.3,JLOXTZFYJNCPIS-FYWRMAATSA-N,9549284.0,"This molecule is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound.",CHEMBL261237,,162371.0
+[C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][C][Ring1][=N][=C][Ring1][P],CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1,-0.88,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@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c(CS(=O)(=O)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,3.25,GIUSAYWKRZPTAQ-QHCPKHFHSA-N,,,CHEMBL1682944,,
+[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)cc1,0.63,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][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][O][C][=O],Cc1nsc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O,1.5,BTKROMQYNIJXLC-UHFFFAOYSA-N,,,CHEMBL1784366,,328185.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],COc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34,1.16,YOIVDVSNRCXKLQ-UHFFFAOYSA-N,,,CHEMBL379828,,
+[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][Cl][C@H1][Ring1][Branch2][O],Nc1nc(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@H](Cl)[C@H]4O,2.16,QVJVZYVPELMVQK-SZRLZVLASA-N,,,CHEMBL1807858,,
+[C][O][C][=C][C][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=Ring2][Ring1][O][C][=N][Ring2][Ring1][#C],COc1cc2N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)C(=O)C=Cc2cn1,0.68,HPIXUGIAVZJDSY-UHFFFAOYSA-N,,,CHEMBL1916546,,
+[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCC12CC3CC(CC(C3)C1)C2)c4ccccc4,4.21,XTUIDRJNCMLRAD-UHFFFAOYSA-N,3452818.0,"cid is 3452818,compound_name is N-[(adamantan-1-yl)methyl]benzamide,cid_paras is 3452818,Molecular_Weight is 269.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 269.177964357,Monoisotopic_Mass is 269.177964357,Topological_Polar_Surface_Area is 29.1,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 342,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",CHEMBL100539,,
+[C][C][C][=C][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][N][=C][Ring1][=C][C][=Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1],Cc1ccn2c(NC(=O)c3ccccc3)c(nc2c1)c4cccs4,2.87,OVFLFOQKWYSFNY-UHFFFAOYSA-N,,,CHEMBL1741329,,
+[F][C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][C][Ring1][=Branch1][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],Fc1cc(ccc1C2=CCOCC2)N3C[C@H](COc4ccon4)OC3=O,2.61,YVJAOORXDHZETP-CQSZACIVSA-N,,,CHEMBL341161,,
+[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@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45,2.9,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][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)COc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,1.99,VLUYCVQWTQUWPI-UHFFFAOYSA-N,,,CHEMBL2158829,,363417.0
+[O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccc(F)cc4)c1,3.2,WZFZBDWZUPTUOM-UHFFFAOYSA-N,,,CHEMBL1824364,,334072.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)Nc1ccc(O)cc1,0.25,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][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],Cc1cc(NCc2ccccc2)nc3ccccc13,3.69,JUEAKQUMMBNRJE-UHFFFAOYSA-N,,,CHEMBL1386638,,
+[C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2],Cc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,0.8,GUGRIDDHBAACKA-UHFFFAOYSA-N,,,CHEMBL2177601,,366502.0
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3cc(F)cc(F)c3,2.18,GDRXUUOZSYPBPT-LBPRGKRZSA-N,,,CHEMBL2078812,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],COc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,0.29,BAGKZNKMTKKDNL-UHFFFAOYSA-N,,,CHEMBL1778625,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],Nc1ccccc1NC(=O)c2ccccn2,1.0,XIQCXQUJFNTCCK-UHFFFAOYSA-N,,,CHEMBL254361,,160917.0
+[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(Nc1nccs1)c2cccnc2,2.25,XOXGTZLXSYSIRP-UHFFFAOYSA-N,,,CHEMBL92172,,
+[N][C][=N][C][=Branch2][Ring1][Ring1][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1],Nc1nc(nc(N)c1Cc2ccccc2F)c3ccccn3,2.12,BLJDNNFXOCIXOL-UHFFFAOYSA-N,3734343.0,"cid is 3734343,compound_name is 5-(2-Fluorobenzyl)-2-(2-pyridinyl)-4,6-pyrimidinediamine,cid_paras is 3734343,Molecular_Weight is 295.31,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 295.12332363,Monoisotopic_Mass is 295.12332363,Topological_Polar_Surface_Area is 90.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 343,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",CHEMBL1571801,,
+[C][O][C][=C][C][=C][C][=Branch2][Ring2][=C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C],COc1ccc2C(=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,1.72,HIVXEDBQNPKLII-UHFFFAOYSA-N,,,CHEMBL1916540,,338833.0
+[N][#C][C][C][=N][N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][=Branch1][#Branch1][=N][C][=Ring1][=N][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1],N#Cc1cnn2c(NC3CC3)cc(nc12)c4cccs4,2.88,STCOLNQHSDHOJI-UHFFFAOYSA-N,,,CHEMBL2062559,,355949.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N],OC(=O)COc1ccc(Cl)cc1c2cccc(c2)C#N,-0.25,LKVOYKPVSRJIAP-UHFFFAOYSA-N,,,CHEMBL1778636,,
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][N][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,2.51,QZDKZPDCVTYPII-UHFFFAOYSA-N,,,CHEMBL1916263,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],FC(F)(F)c1nnc2ccc(nn12)N3CCCC3,2.41,NJTBVMOKDUAAEH-UHFFFAOYSA-N,1476857.0,"CID is 1476857,compound_name is 6-(1-Pyrrolidinyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine,cid_paras is 1476857,Molecular_Weight is 257.22,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 257.08882983,Monoisotopic_Mass is 257.08882983,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 304.0,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",CHEMBL1888044,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O],COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN5CCC[C@@H]5CO,1.96,KALSMXLQRKFVPO-GOSISDBHSA-N,,,CHEMBL385049,,135015.0
+[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ccccc2c1,3.29,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][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccc4,2.17,YNLYLPHADLWJIV-UHFFFAOYSA-N,,,CHEMBL2325986,,378072.0
+[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][C][C][N][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1][C][C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][S][N][Ring2][Ring2][Ring2],O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)c6occc6)CC3)nc2N1,2.19,BBYRVOHZWJHMHW-UHFFFAOYSA-N,,,CHEMBL1824045,,333950.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3sccc3C(=O)N2Cc4ccccc4,2.06,DNQXAMSJBTVZOF-UHFFFAOYSA-N,,,CHEMBL1829424,,334744.0
+[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(CN1CCOCC1)Nc2ccc(cc2c3ccccc3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6,3.4,KJQZPWWZMYOHNZ-UHFFFAOYSA-N,,,CHEMBL1669170,,319438.0
+[C][C][O][N][=C][Branch1][Ring1][C][O][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],Cc1onc(CO)c1C(=O)Nc2nccs2,1.53,DZQPIRPUROKLIN-UHFFFAOYSA-N,,,CHEMBL1389402,,
+[C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],Cc1ccnc(NCc2c(O)ccc3ccccc23)c1,4.24,BIBREOZCSNFKLF-UHFFFAOYSA-N,,,CHEMBL1539253,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][=N][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5,4.3,NNZDBCPMOOEFTE-UHFFFAOYSA-N,16069302.0,"This molecule is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It is functionally related to an alloxanthine.",CHEMBL401874,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],COc1ccc(C(CN2CCCC2)N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)c(OC)c1,3.07,MIEABZLLQOLZQW-UHFFFAOYSA-N,15130858.0,"cid is 15130858,compound_name is 2-(3,4-Dichloro-phenyl)-N-[1-(2,4-dimethoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-acetamide,cid_paras is 15130858,Molecular_Weight is 451.4,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 450.1476981,Monoisotopic_Mass is 450.1476981,Topological_Polar_Surface_Area is 42,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 547,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",CHEMBL110599,,62980.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][F],CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1F,3.31,BRONSWAIUFMLPD-UHFFFAOYSA-N,11552773.0,"cid is 11552773,compound_name is 2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide,cid_paras is 11552773,Molecular_Weight is 386.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 386.16666561,Monoisotopic_Mass is 386.16666561,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 539,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",CHEMBL455651,,170885.0
+[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][C][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCCC4,3.3,IFIRBZOPPUFQRQ-UHFFFAOYSA-N,,,CHEMBL291514,,29501.0
+[C][N][C@H1][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],CN[C@H]1CCN(C1)C(=O)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,1.22,QTAXCQYCXMOZAD-IBGZPJMESA-N,,,CHEMBL460087,,170560.0
+[C][C][C][=C][Branch1][C][C][N][Branch1][Ring2][N][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#N],Cc1cc(C)n(n1)c2cccc(Cl)c2C#N,3.0,VJMPPNLTGVFTQO-UHFFFAOYSA-N,,,CHEMBL1441229,,
+[F][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Fc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.03,DFWBUMFMCGXLEW-HZPDHXFCSA-N,,,CHEMBL2164683,,
+[N][C][C][C][C][=Branch1][C][=O][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][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1.5,BABFYCSPNDKXRI-UHFFFAOYSA-N,11203271.0,This molecule is a first in class novel compound for the treatment of schizophrenia. It is being developed by BioLineRx (BioLine).,CHEMBL1187646,,
+[C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Ring2][=N][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1],Cn1ccc2c(cccc12)c3nc(CS(=O)(=O)C)cc(n3)N4CCOCC4,2.0,VQZZCUQFESPTMT-UHFFFAOYSA-N,,,CHEMBL2325702,,377862.0
+[O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1nc2ccccc2nc1NCc3ccccc3,3.3,JDUYTAACPJYAHK-UHFFFAOYSA-N,6324103.0,"CID is 6324103,compound_name is 3-(benzylamino)quinoxalin-2(1H)-one,cid_paras is 6324103,Molecular_Weight is 251.28,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 251.105862047,Monoisotopic_Mass is 251.105862047,Topological_Polar_Surface_Area is 53.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 360.0,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 3.9[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1599839,,311834.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C,2.92,WXJRCVBUKYXHLD-FFZOFVMBSA-N,,,CHEMBL1950856,,
+[C][C][C][C][C][C][N][C][C][C@@][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][=N][Ring1][#Branch1],CCCCCCN1CC[C@@]2(C)[C@@H](C)C1Cc3ccc(O)cc23,2.5,ZGKAPJYBJLXXMX-VBSNWNEZSA-N,11779646.0,"cid is 11779646,compound_name is (1S,9S,13S)-10-hexyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol,cid_paras is 11779646,Molecular_Weight is 301.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 301.240564612,Monoisotopic_Mass is 301.240564612,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 371,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",CHEMBL114123,,68276.0
+[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)COc1cccc2ccccc12,1.13,AQHHHDLHHXJYJD-CQSZACIVSA-N,21138.0,This molecule is a propranolol.,CHEMBL275742,,
+[C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,0.84,ROYDASXTYMKFDZ-UHFFFAOYSA-N,,,CHEMBL280916,,9290.0
+[C][C][=N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1],Cc1nc(CSc2ccc(Cl)cc2)cc(n1)N3CCOCC3,3.38,UIAQJMYGQODMHA-UHFFFAOYSA-N,1489495.0,"CID is 1489495,compound_name is 4-(6-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)morpholine,cid_paras is 1489495,Molecular_Weight is 335.9,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 335.0859111,Monoisotopic_Mass is 335.0859111,Topological_Polar_Surface_Area is 63.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 335.0,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",CHEMBL1313164,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C@@][Ring1][Branch1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P],Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](CC4)C(=O)O)c2,1.3,QZOAOSNSNYIGEZ-XLOAEROZSA-N,,,CHEMBL2178948,,367100.0
+[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O],C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(c5)C(=O)NCCO,2.49,OMMTWAGHTAHDIF-ROUUACIJSA-N,,,CHEMBL2336326,,380458.0
+[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1],Clc1ccc(cc1Cl)[C@]23CNC[C@H]2C3,1.96,BSMNRYCSBFHEMQ-KCJUWKMLSA-N,11658655.0,"cid is 11658655,compound_name is Amitifadine,cid_paras is 11658655,Molecular_Weight is 228.11,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 227.0268547,Monoisotopic_Mass is 227.0268547,Topological_Polar_Surface_Area is 12,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 245,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",CHEMBL592374,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)C5CC5)ccc4C,2.17,VDFIDAZBTUTWTF-UHFFFAOYSA-N,,,CHEMBL2031233,,352016.0
+[O][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][=C][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S],O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CCCC5)c3,2.0,QBYYFLZCKXHEJS-UHFFFAOYSA-N,,,CHEMBL1289283,,234605.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)NCc3ccccc3,3.15,AOTFSQYHJUPBAD-UHFFFAOYSA-N,,,CHEMBL1461377,,
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],CN(C)S(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.15,MVHRVFUBGBDXIJ-UHFFFAOYSA-N,,,CHEMBL1824035,,
+[O][\N][=C][/C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][\-Ring2][Ring1][Ring2][Ring1][=Branch1],O\N=C\1/C(=O)N(Cc2ccccc2[N+](=O)[O-])c3ccccc13,2.07,OLIZSMNQUZQLSK-PEZBUJJGSA-N,,,CHEMBL563545,,
+[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N],Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c3cccc4cccnc34)c(C)c1,3.9,DWDDBDJWOXJEMQ-LJQANCHMSA-N,,,CHEMBL2171277,,
+[C][C][=C][C][=C][C][Branch2][Ring2][P][C][C@H1][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][P],Cc1cccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)c1,2.84,CGPUMTTUBWGRHT-SANMLTNESA-N,,,CHEMBL2158773,,363377.0
+[C][C][=C][C][=Branch1][N][=N][N][Ring1][Branch1][C][C@H1][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],Cc1cc(nn1C[C@H](O)CN)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,0.57,YZDZFELRGNTLSQ-QGZVFWFLSA-N,,,CHEMBL1852508,,
+[C][C][C][S][C][=N][C][=Branch2][Ring1][S][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1],CCCSc1nc(ccc1C(=O)N[C@@H]2C3CC4CC2C[C@@](O)(C4)C3)N5CCOCC5,3.2,BWHZRRPXQJJVEO-KOVCZQLCSA-N,,,CHEMBL2158470,,363227.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccccc3,-0.8,STMGMKFOBAHRLB-UHFFFAOYSA-N,,,CHEMBL2207599,,370362.0
+[O][C][Branch2][Ring1][P][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=N][N][=C][Branch1][#Branch1][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],OC1(CCN(CC1)c2ccc3nnc(n3n2)C(F)(F)F)c4ccc(F)cc4,3.5,LXBUVEXDYQSGGZ-UHFFFAOYSA-N,,,CHEMBL2346970,,381544.0
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][N],Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2,2.42,FEIOPVQTLJUJBR-GOSISDBHSA-N,,,CHEMBL2207276,,370192.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][=C][N][Ring1][Branch1][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch2][C],CC(=O)Nc1cc2c(ccn2c3cc(NC4CC4)n5ncc(C#N)c5n3)cc1C,2.66,VTLVHYIODZODFB-UHFFFAOYSA-N,,,CHEMBL2062569,,355959.0
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4,3.4,ISIRALASUBYCGQ-UHFFFAOYSA-N,,,CHEMBL183406,,108453.0
+[O][C][=Branch1][C][=O][\C][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],OC(=O)\C=C\c1cccc(c1)c2cnc3[nH]ccc3c2,0.58,DNQHKEFHTJHHHH-SNAWJCMRSA-N,,,CHEMBL2059195,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],Clc1ccccc1N2CCN(CC2)C(=O)NC3CCCCC3,3.78,MZZSQPIRVIUDFP-UHFFFAOYSA-N,,,CHEMBL1464754,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)Cc3ccccc23,1.95,WCESRWVTCVMYMU-UHFFFAOYSA-N,3197630.0,"cid is 3197630,compound_name is N-[2,4-dimethoxy-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]acetamide,cid_paras is 3197630,Molecular_Weight is 390.5,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 390.12494298,Monoisotopic_Mass is 390.12494298,Topological_Polar_Surface_Area is 93.3,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 635,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",CHEMBL1951072,,
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][#N][C][Branch1][C][F][=C][Ring2][Ring1][Branch1],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4ccc(cn4)C#N)c(F)c2,1.98,CUKPPLWSFFQCKN-SFHVURJKSA-N,10622871.0,"cid is 10622871,compound_name is N-[[(5S)-3-[4-[4-(5-cyanopyridin-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,cid_paras is 10622871,Molecular_Weight is 438.5,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 438.18156678,Monoisotopic_Mass is 438.18156678,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 736,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",CHEMBL121889,,
+[O][=C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3COc4ccccc4,2.7,QKVWMYQCBWNCQH-ZDUSSCGKSA-N,18672067.0,"cid is 18672067,compound_name is 5-(2-Phenoxymethylpyrrolidine-1-sulfonyl)isatin,cid_paras is 18672067,Molecular_Weight is 386.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 386.09364285,Monoisotopic_Mass is 386.09364285,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 683.0,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",CHEMBL62993,,32487.0
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][N][C][C][Branch1][S][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring2][Ring2],Clc1cc(Cl)cc(NC(=O)NCC2(CCN(CC3CC3)CC2)c4ccc(cc4)c5cccc(c5)C#N)c1,3.37,NEQBKTFMOCGXEI-UHFFFAOYSA-N,,,CHEMBL176219,,105173.0
+[O][C][=C][C][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],Oc1ccc(CCc2ccc(O)cc2)cc1,3.3,URFNSYWAGGETFK-UHFFFAOYSA-N,80152.0,This molecule is a stilbenoid.,CHEMBL577241,,200357.0
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][S][C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][S],CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)cc1,2.5,INBWFQMVGLHKHO-WGQQHEPDSA-N,,,CHEMBL2170992,,365561.0
+[C][C][O][C@@H1][O][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C][Ring1][Branch2][=O][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)c4nccc5ccccc45,1.16,CXAGHAZMQSCAKJ-WAHHBDPQSA-N,153270.0,"This molecule is an orally bioavailable pro-drug of a potent, non-peptide inhibitor of interleukin-1beta converting enzyme (ICE).",CHEMBL437526,,
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],CCCSc1ncccc1C(=O)N[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,2.27,XZXNGXVYYURRHN-CMSQDFSHSA-N,,,CHEMBL2153178,,362826.0
+[C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CCCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,1.99,SMNMCDQPRMFQFA-JYFHCDHNSA-N,,,CHEMBL2179283,,
+[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)COc1nsnc1N2CCOCC2,-0.22,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][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN(C(CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3,3.38,AEJOEPSMZCEYJN-UHFFFAOYSA-N,,,CHEMBL320882,,63280.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C][=C][Ring2][Ring1][Ring1],[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1,3.72,DGBIGWXXNGSACT-UHFFFAOYSA-N,2802.0,"This molecule is a benzodiazepine used predominantly as an anticonvulsant as adjunctive therapy in management of epilepsy. Therapy with clonazepam is not associated with serum aminotransferase elevations, and clinically apparent liver injury from clonazepam, if it occurs at all, must be exceedingly rare.",CHEMBL452,,
+[C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][S][O],CN(CCCc1ccccc1)S(=O)(=O)c2cc(C(=O)N3CCc4ccc(cc4C3)S(=O)(=O)NCCc5ccccc5)c(O)c(O)c2O,0.75,MSGQUTXPOGRULO-UHFFFAOYSA-N,11527635.0,"cid is 11527635,compound_name is 2-{2,3,4-Trihydroxy-5-[methyl-(3-phenylpropyl)sulfamoyl]benzoyl}-1,2,3,4-tetrahydroisoquinoline-7-sulfonic acid phenethylamide,cid_paras is 11527635,Molecular_Weight is 679.8,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 679.20220749,Monoisotopic_Mass is 679.20220749,Topological_Polar_Surface_Area is 181,""Unit"":""Ų"",Heavy_Atom_Count is 47,Formal_Charge is 0,Complexity is 1230,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",CHEMBL376055,,138653.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][Branch2][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccccc3)c(OC)c1,2.55,YOEOOUFATDSPPW-BPNWFJGMSA-N,,,CHEMBL511782,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3F)C2,2.51,DWCMJOABGJQOPI-HARLFGEKSA-N,,,CHEMBL1950848,,
+[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(Nc2ncnc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC,3.01,TUTYVDNXOVNPHE-UHFFFAOYSA-N,,,CHEMBL403672,,160053.0
+[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][C],CCCNC(=O)c1nnc2c(cccc2c1N)c3cnc(OC)nc3OC,3.26,MMBJQNHQQHDAKU-UHFFFAOYSA-N,,,CHEMBL1783279,,327711.0
+[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CN(Cc1ccc(Cl)cc1)C(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34,2.8,NFJQCAXRJLNJSJ-UHFFFAOYSA-N,,,CHEMBL597803,,209051.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Fc1ccc(cc1)S(=O)(=O)Cc2cc(nc(n2)c3ccccn3)N4CCOCC4,1.59,JAUIOJAQQTUDNL-UHFFFAOYSA-N,,,CHEMBL2030439,,351714.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,-0.63,PQPGXHCKTBRKTN-NRFANRHFSA-N,,,CHEMBL2031162,,351991.0
+[O][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][C][O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C(N1CCO[C@@H](CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,1.71,DCPIUFZZSDRFTC-AJZOCDQUSA-N,,,CHEMBL2158817,,363405.0
+[N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1cc(sc1N)c2ccccc2,2.7,UHEGYTDIDBFUJD-UHFFFAOYSA-N,,,CHEMBL382565,,127682.0
+[O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1=CC(=O)C2=C(O1)c3ccccc3N(C2=O)c4ccccc4,0.96,NKFOCHSBAZWDDK-UHFFFAOYSA-N,,,CHEMBL1503415,,
+[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][#N][N][=C][Ring2][Ring1][Ring2],Clc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1,0.99,RPJVKSSMOOHWAB-LBPRGKRZSA-N,,,CHEMBL93354,,54486.0
+[Cl][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][S][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc(cc4)c5nn[nH]n5)cc1Cl,1.53,NQTXEWZDVUMZDO-UHFFFAOYSA-N,,,CHEMBL2171026,,365595.0
+[C][C][C][NH1][C][=N][C][Branch2][Ring1][Ring1][S][C][=C][N][=C][C][=C][C][=N+1][Branch1][C][O-1][C][Ring1][#Branch1][=C][Ring1][O][=N][C][Branch1][=C][N][C][C@@H1][C@@H1][Branch1][C][N][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][Cl],CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5C[C@@H]6[C@@H](N)[C@@H]6C5)c2c1Cl,2.3,UWSFZWLFIGDKLA-FVGIMDHTSA-N,,,CHEMBL2338020,,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1NC(=O)c2cc(OCc3ccccc3)ccc12,3.1,WPHMZNGQBMYTKD-UHFFFAOYSA-N,10682287.0,"cid is 10682287,compound_name is 5-Benzyloxyphthalimide,cid_paras is 10682287,Molecular_Weight is 253.25,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 253.07389321,Monoisotopic_Mass is 253.07389321,Topological_Polar_Surface_Area is 55.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 362,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",CHEMBL342357,,86486.0
+[F][C][=C][C][=Branch2][Ring2][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][C][N][C][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][S][Ring1][Branch1],Fc1cc(c(F)cc1Oc2ccc(Cl)cc2c3ccnn3C4CNC4)S(=O)(=O)Nc5ncns5,1.0,CTGXRGQIIKAIKX-UHFFFAOYSA-N,,,CHEMBL2325642,,377851.0
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][S][Ring1][=N],Clc1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23,4.3,OEIWNDGDGDPXIO-UHFFFAOYSA-N,,,CHEMBL426658,,120898.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nn2,2.8,ZWKMSAHBFLORJJ-UHFFFAOYSA-N,,,CHEMBL2086652,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1],COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2,3.53,MNHDKMDLOJSCGN-UHFFFAOYSA-N,3038495.0,This molecule is a naphthalenecarboxamide.,CHEMBL25236,,11396.0
+[C][C][O][C][=Branch1][C][=O][\C][=C][\C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][#C][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][#C][=O],CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O,1.75,QCUZOJBYWQPLIN-BNMFZAHFSA-N,,,CHEMBL141157,,
+[C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C],CC[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,3.0,IPEFLCUWGQVWOL-OAHLLOKOSA-N,,,CHEMBL2325698,,377858.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][Branch1][C][C][C][=N][C][=C][Ring2][Ring1][#Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@H](C4)N(C)C)ncc2F,2.36,BACSZMCLZIDTIO-LJQANCHMSA-N,,,CHEMBL460103,,170527.0
+[C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccc5OCOc5c4,2.67,FFDBDHNMNCPWCW-QFIPXVFZSA-N,,,CHEMBL178457,,105555.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N],Oc1ccc(cc1)C2=CC(=O)c3cc(O)ccc3O2,3.3,FFULTBKXWHYHFQ-UHFFFAOYSA-N,182362.0,This molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 4' and 6.,CHEMBL484663,,180226.0
+[C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CN(C1CCN(Cc2nc3cc(F)ccc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,2.85,RDSUNKJPRRBDOJ-UHFFFAOYSA-N,,,CHEMBL2010842,,348055.0
+[O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],ONC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,2.4,LKQFQMHHTDYTJF-UHFFFAOYSA-N,,,CHEMBL233034,,146445.0
+[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][Ring2][Ring1][#Branch1][Ring1][#C],CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,-1.1,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,,
+[O][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C1C=COc2ccccc12,1.4,OTAFHZMPRISVEM-UHFFFAOYSA-N,10286.0,This molecule is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone.,CHEMBL13311,,4428.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2],CS(=O)(=O)N1CC[C@@H](C1)N(Cc2ccccc2Cl)c3ccc(C#N)c(Cl)c3,4.0,GOHKIDSTSAUHCB-KRWDZBQOSA-N,,,CHEMBL602745,,206574.0
+[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C],Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C,1.67,FELGMEQIXOGIFQ-UHFFFAOYSA-N,4595.0,This molecule is a member of carbazoles.,CHEMBL46,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N+1][=Branch1][C][=O][O-1],Oc1ccccc1NC(=O)c2cc(ccc2Cl)[N+](=O)[O-],2.49,HTQVWBZQPVLATM-UHFFFAOYSA-N,,,CHEMBL229948,,141363.0
+[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N],CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,-0.84,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,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][O][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1,2.9,OLKHEIVNVLUUAG-UHFFFAOYSA-N,,,CHEMBL1270874,,232720.0
+[O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],ONC(=O)Cc1ccc(Oc2ccccc2)cc1,2.03,BYHBQIBKPZHNKO-UHFFFAOYSA-N,,,CHEMBL1880028,,
+[C][C][=C][N][Branch2][Ring2][=Branch2][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][N][=N][Ring2][Ring1][O],Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1,1.25,KQDNKVSRWSOHEA-HNNXBMFYSA-N,10431444.0,"cid is 10431444,compound_name is (5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one,cid_paras is 10431444,Molecular_Weight is 406.4,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 406.11110444,Monoisotopic_Mass is 406.11110444,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 740,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",CHEMBL179128,,105053.0
+[C][C@H1][Branch1][=N][C][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Ring2][NH1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],C[C@H](CNCCc1ccncc1)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6,4.35,ZZSZUFBTCXQQAJ-WDEPAJCISA-N,,,CHEMBL87785,,49243.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][=N][Ring2][Ring1][#Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2,1.69,PVTKDXZNSUHUMO-UHFFFAOYSA-N,,,CHEMBL477786,,
+[C][C][N][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCN1CCC[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,1.6,USNLEYVXXNQTEL-CQSZACIVSA-N,11690139.0,"cid is 11690139,compound_name is N-(3,4-dichlorophenyl)-4-[(3R)-1-ethylpiperidine-3-carbonyl]piperazine-1-carboxamide,cid_paras is 11690139,Molecular_Weight is 413.3,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 412.1432815,Monoisotopic_Mass is 412.1432815,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 528,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",CHEMBL2036778,,353119.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,3.42,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][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][C][N][Ring1][Branch1],C(Oc1cccc2ccccc12)C3=NCCN3,0.68,REQHONMNWKPBNA-UHFFFAOYSA-N,,,CHEMBL279200,,4730.0
+[C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,0.97,XEBJWAMHNOGVTM-INIZCTEOSA-N,,,CHEMBL1934267,,
+[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][=C][Ring1][#Branch1],CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23,1.1,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][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3,2.5,GOTMKOSCLKVOGG-OAHLLOKOSA-N,3036864.0,This molecule is a benzazepine.,CHEMBL62,,1739.0
+[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][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1],CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5,1.29,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][N][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2,3.4,IDSNSUWRAQDGGL-CYBMUJFWSA-N,,,CHEMBL402561,,158288.0
+[C][O][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N],C1Oc2ccc(Oc3cc(Oc4ccc(cc4)n5ccnc5)ncn3)cc2O1,3.17,RAYGXDLWVNORMV-UHFFFAOYSA-N,,,CHEMBL244183,,
+[O][=C][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=C1NN=C(Cc2ccccc2)c3ccccc13,2.8,JUCCMEHWBGPJKS-UHFFFAOYSA-N,,,CHEMBL66761,,35940.0
+[C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1],Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4,2.22,CTNPALGJUAXMMC-PMFHANACSA-N,10138259.0,"This molecule is an orally-active, tyrosine kinase receptor inhibitor with potential antitumor activity. SU014813 binds to and inhibits the phosphorylation of vascular endothelial growth factor receptor 2 (VEGFR2), platelet-derived growth factor receptor (PDGFR) alpha and beta, c-Kit and Fms-related tyrosine kinase 3 (Flt-3). This leads to an inhibition of cellular proliferation and angiogenesis and an induction of apoptosis.",CHEMBL1721885,,322582.0
+[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch1],COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,1.4,DBLNBPCYGIJYNH-UHFFFAOYSA-N,9551399.0,"CID is 9551399,compound_name is N-(4-methoxyphenyl)-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide,cid_paras is 9551399,Molecular_Weight is 339.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 339.16952493,Monoisotopic_Mass is 339.16952493,Topological_Polar_Surface_Area is 81.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 455.0,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",CHEMBL1539037,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][C][C][C@H1][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2],Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](Cc5nnn[nH]5)CC4)c2,2.0,RYUVHHFBAIAIHW-CWSKOGRWSA-N,,,CHEMBL2178369,,366876.0
+[C][O][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C@H1][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1],CO[C@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,3.0,MTJFPNPDPMDLQJ-YADHBBJMSA-N,,,CHEMBL2010847,,348060.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1,4.42,KCHIOGFOPPOUJC-UHFFFAOYSA-N,71345.0,This molecule is an antipicornavirus agent.,CHEMBL298019,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3,1.23,KYWCWBXGRWWINE-UHFFFAOYSA-N,4814.0,This molecule is a member of benzamides.,CHEMBL1257015,,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],CN(C)CCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,1.16,RFSVVCBVIFWEMZ-UHFFFAOYSA-N,,,CHEMBL452021,,168711.0
+[F][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][Cl][=C][Ring2][Ring2][=Branch1],Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)c5cccc(c5)N6CCOCC6)cc2Cl)c1,3.2,FYFNJJQUMONMPL-UHFFFAOYSA-N,,,CHEMBL2347404,,
+[Cl][C][=C][C][=C][Branch2][Ring2][=C][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][P][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4cccc(c4)C#N)cc1Cl,1.81,NWUBEEIEKUQVJL-UHFFFAOYSA-N,,,CHEMBL2171044,,365613.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],Cc1ccc(cc1)c2cc(C(=O)N3CCOCC3)c4cc(C)ccc4n2,3.6,SOYSVYYJRNSDEN-UHFFFAOYSA-N,,,CHEMBL1891277,,
+[N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@][Branch1][=N][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],N[C@@H](Cc1cccs1)C(=O)N[C@@]2(C[C@@H]2c3ccccc3)C#N,1.3,FUYOZZGSCQXNCB-VYDXJSESSA-N,24822701.0,"cid is 24822701,compound_name is Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide,cid_paras is 24822701,Molecular_Weight is 311.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 311.10923335,Monoisotopic_Mass is 311.10923335,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 468.0,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",CHEMBL1078411,,216809.0
+[C][C][C][S][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O,1.6,ZLGMJDQCLXIRIW-UHFFFAOYSA-N,,,CHEMBL2153189,,362836.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][S][C][O][C][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][C][C][Ring1][=Branch1],Fc1ccc(cc1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3,3.0,LEPMWVSFBIGRRP-UHFFFAOYSA-N,,,CHEMBL109514,,64190.0
+[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)\n2cncn2,3.8,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@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch1][C][C][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],C[C@@H]1C2CCCC1(CCN2C)c3cccc(O)c3,0.52,JBSRPCWYMOJXAM-UWTIGNOOSA-N,10610379.0,"cid is 10610379,compound_name is 3-[(1S,5R,9R)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol,cid_paras is 10610379,Molecular_Weight is 245.36,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 245.177964357,Monoisotopic_Mass is 245.177964357,Topological_Polar_Surface_Area is 23.5,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 306,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",CHEMBL287726,,18314.0
+[F][C][=C][C][N][=C][N][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][O][F],Fc1cc2N=CNC(=O)c2cc1F,1.5,WQQZTVZUFJDYFB-UHFFFAOYSA-N,,,CHEMBL1949859,,
+[C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O],CCOc1ccc2C=CC(=O)Oc2c1,2.2,LIFAQMGORKPVDH-UHFFFAOYSA-N,35703.0,This molecule is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It is functionally related to an umbelliferone.,CHEMBL191528,,113486.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN5CCOCC5,2.7,LYDTZBUSUCDSRL-UHFFFAOYSA-N,,,CHEMBL381724,,125212.0
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O],CN1C(=O)N(C)c2nc[nH]c2C1=O,-0.09,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],CCCS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,3.37,IGXYXCWSBYCRDU-UHFFFAOYSA-N,,,CHEMBL485240,,188074.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][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][C][Ring1][#C][C][=Branch1][C][=O][O],COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)O,2.1,XJCLVUFSVBCYLV-UHFFFAOYSA-N,,,CHEMBL300940,,25321.0
+[Br][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4cccs4,4.13,DLUFUVCAUGKHRL-UHFFFAOYSA-N,10347359.0,"cid is 10347359,compound_name is N-(3-(5-bromo-4-(3-(thiophene-2-carboxamido)propylamino)pyrimidin-2-ylamino)phenyl)pyrrolidine-1-carboxamide,cid_paras is 10347359,Molecular_Weight is 544.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 543.10521,Monoisotopic_Mass is 543.10521,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 669,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",CHEMBL2207217,,370185.0
+[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][C][C][S][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][=C],CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,0.41,LWKNIOKRJFVQBE-NRFANRHFSA-N,,,CHEMBL1807825,,331261.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][Ring2][Ring1][#Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)C)n2,2.57,PLAAWTKLLUHHMA-UHFFFAOYSA-N,,,CHEMBL477567,,181790.0
+[O][C][=Branch1][C][=O][C][C][C][O][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Branch1][Ring2][N][=Ring1][O][C][C][=C][C][=C][C][=Ring1][=Branch1],OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3,1.2,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@@H1][Branch2][Ring2][#C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N5CCOCC5,4.14,SHUGRJASNGVPQD-HXUWFJFHSA-N,,,CHEMBL402507,,165824.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][=Branch1][O][C][N][C][C][N][Branch1][Branch2][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],COc1ccc(nc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,2.3,RZRSGESNYRZLJD-KZNAEPCWSA-N,,,CHEMBL2172002,,365886.0
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3c2cnn3c4ccc(cc4F)S(=O)(=O)C,3.0,XTRUQJBVQBUKSQ-UHFFFAOYSA-N,11705608.0,"This molecule is a novel, highly potent and orally active glucose-dependent insulinotropic receptor (GDIR) agonist intended to more efficiently stimulate insulin release by beta cells in response to elevated blood glucose levels, and to also avoid hypoglycemia.",CHEMBL1775179,,326490.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N,3.44,LIXBPKCPMMFCNP-LLVKDONJSA-N,11531799.0,"cid is 11531799,compound_name is (R)-2-(((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)propanamide,cid_paras is 11531799,Molecular_Weight is 417.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 417.1367808,Monoisotopic_Mass is 417.1367808,Topological_Polar_Surface_Area is 93.4,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 559,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",CHEMBL208118,,127543.0
+[N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],N(c1cccnc1)c2ncnc3ccccc23,1.57,KOQRKDRUVGQCBR-UHFFFAOYSA-N,,,CHEMBL117711,,
+[C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1,4.31,MDIXZEBSCHRVDY-UHFFFAOYSA-N,,,CHEMBL1770476,,
+[C][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],COCCOc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,2.74,SJYUEPKPAXYPBD-UHFFFAOYSA-N,,,CHEMBL184189,,110780.0
+[O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][Branch1][=Branch1][S][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ncc(s4)c5ccccc5,3.95,URWGOJSESILPAG-UHFFFAOYSA-N,,,CHEMBL2323239,,376625.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3C#N)cn2,2.81,RHLKIVUEHCVGSH-UHFFFAOYSA-N,,,CHEMBL2086680,,357936.0
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3ccc(cc3)C#N,0.61,CGUUQUFVJVXBEZ-ZDUSSCGKSA-N,,,CHEMBL2078762,,
+[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][=C][Ring1][O],CC(C)Cn1cnc2c(N)nc3ccccc3c12,2.52,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][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(C)n4C,2.67,ICEFWVJUDOWXTD-UHFFFAOYSA-N,,,CHEMBL2059862,,355887.0
+[C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][\C][=C][\C][=Branch2][Ring1][#Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][/-Ring1][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1],C[S+]([O-])c1ccc(\C=C/2\C(=C(CC(=O)O)c3cc(F)ccc23)C)cc1,-0.01,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,,
+[C][N][C][C][C][Branch1][N][C][C][Ring1][=Branch1][C][O][C][Ring1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4,0.17,STECJAGHUSJQJN-UHFFFAOYSA-N,5184.0,This molecule is a 3-hydroxy carboxylic acid.,CHEMBL13030,,
+[C][N][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,1.21,GWDLQAAVOQBLDF-IBGZPJMESA-N,15981386.0,"cid is 15981386,compound_name is N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide,cid_paras is 15981386,Molecular_Weight is 459.6,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 12,Exact_Mass is 459.18279221,Monoisotopic_Mass is 459.18279221,Topological_Polar_Surface_Area is 136,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 604,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",CHEMBL1800472,,
+[C][C][O][C][=Branch2][Branch1][Ring1][=N][C][=Ring1][Branch1][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][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccccc5,3.5,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][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,3.59,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][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][=Branch2][=C][Ring1][P][C][Ring2][Ring1][#Branch2][=O][C][=C][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][#N],CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cc(cn6C)C#N,4.13,PHPOYRSDMVAPJM-UHFFFAOYSA-N,,,CHEMBL2087861,,358400.0
+[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][C][Ring1][=N][=Ring1][=Branch2],CN(C)c1ccnc2sc(C(=O)N)c(N)c12,1.7,APQCIRNWAACMSD-UHFFFAOYSA-N,,,CHEMBL1409708,,263561.0
+[C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][Ring2][Ring1][Ring2][=O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][#C][C][Ring2][Ring1][Branch1][=O],CC1=C(C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O)C4=C(C)C(=O)c5c(Cc6ccccc6)c(O)c(O)cc5C4=O,2.73,IEJPMWKHSOLTHK-UHFFFAOYSA-N,,,CHEMBL1269107,,231943.0
+[C][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],CN(C)CCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,0.64,MKFBFGXYGIKOGL-UHFFFAOYSA-N,,,CHEMBL452529,,168743.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][S][S][Ring2][Ring1][Ring1],COc1cccc(c1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2,1.82,CKZUUPZMLCZYML-ZDUSSCGKSA-N,,,CHEMBL1287979,,234131.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2,0.99,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][=C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][=C][N][=C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],Cc1cc(CN2CCC2)cnc1c3ccc(cc3)C(=O)Nc4ccccc4N,1.18,YMHZFVXMJBMNAT-UHFFFAOYSA-N,11675152.0,"cid is 11675152,compound_name is N-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-methylpyridin-2-yl]benzamide,cid_paras is 11675152,Molecular_Weight is 372.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 372.19501140,Monoisotopic_Mass is 372.19501140,Topological_Polar_Surface_Area is 71.2,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 515,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",CHEMBL402208,,160091.0
+[C][C][O][C][C][=N][N][Branch1][O][B][Branch1][C][O][C][=Ring1][#Branch1][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],Cc1oc2C=NN(B(O)c2c1)S(=O)(=O)c3ccc(C)cc3,-0.28,LNSMMNJPGJNWEH-UHFFFAOYSA-N,,,CHEMBL172714,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)n2,2.1,AEMJGAHADFWBRW-UHFFFAOYSA-N,,,CHEMBL455467,,170849.0
+[O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring1][#C][=Ring1][=Branch1],Oc1ccc(CCNCCNS(=O)(=O)CCOCCCc2ccccc2)c3sc(O)nc13,2.22,ACFQPMMWHGOWAP-UHFFFAOYSA-N,,,CHEMBL112994,,
+[C][O][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][Branch2][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][#N][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)C#N)N5CCN(CC5)C(=O)C,2.3,YXHZXFRJNWHEFH-UHFFFAOYSA-N,,,CHEMBL1809221,,331786.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C],COC(=O)c1ccc(cc1)C(C)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,1.3,HPICEDZGJUHGKN-UHFFFAOYSA-N,,,CHEMBL226960,,142078.0
+[N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C@@H1][C][C][N][Branch1][S][C][C][C][=C][C][=C][O][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5,2.79,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][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(C)cc4,1.69,MOFRSXASEHGMKB-UHFFFAOYSA-N,,,CHEMBL1829250,,334631.0
+[N][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][F][Branch1][C][F][F][C][O][N][=C][C][=Ring1][Branch1],NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c2oncc2,-0.49,SDRHZGGFUFCFFW-SECBINFHSA-N,,,CHEMBL1789187,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(ccc34)C(F)(F)F,1.78,UYLVLPRFGZUQIF-UHFFFAOYSA-N,,,CHEMBL214304,,
+[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],CN(C)CCN(Cc1ccccc1)c2ccccn2,1.28,UFLGIAIHIAPJJC-UHFFFAOYSA-N,5587.0,"This molecule is an oily liquid with an amine odor. (NTP, 1992)",CHEMBL1241,,
+[C][O][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3,2.5,CGBJSGAELGCMKE-UHFFFAOYSA-N,25167777.0,"This molecule is a member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. It has a role as an autophagy inducer, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor, an antineoplastic agent, a radiosensitizing agent and an anticoronaviral agent. It is a member of quinolines, a difluorobenzene, a sulfonamide, an aromatic ether, a member of pyridines and a member of pyridazines.",CHEMBL1236962,,
+[Cl][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][S][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4Cl)cc1Cl,1.93,OSUVEVWOPQLILG-UHFFFAOYSA-N,,,CHEMBL2171039,,365608.0
+[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][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N],CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N,1.06,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][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,0.34,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][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccccn3)C(=O)C(F)(F)F,2.15,JTFGLFXSIGLHHQ-UHFFFAOYSA-N,10346870.0,"cid is 10346870,compound_name is 2-[2-Oxo-6-phenyl-3-(3-pyridin-2-ylmethyl-ureido)-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10346870,Molecular_Weight is 529.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 529.19368881,Monoisotopic_Mass is 529.19368881,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 957,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",CHEMBL113014,,66114.0
+[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],OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,1.08,DCOPUUMXTXDBNB-UHFFFAOYSA-N,3033.0,"This molecule is a commonly used nonsteroidal antiinflammatory drug (NSAID) used for the therapy of chronic forms of arthritis and mild-to-moderate acute pain. Therapy with diclofenac in full doses is frequently associated with mild serum aminotransferase elevations and, in rare instances, can lead to serious clinically apparent, acute or chronic liver disease.",CHEMBL139,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COc1ccccc1CCNCc2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2,0.8,YOCAICFOALLBEO-QHCPKHFHSA-N,,,CHEMBL1944694,,343185.0
+[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][Ring1][S],NC(=O)C1=CN(Cc2ccc(Cl)cc2Cl)C(=O)C=C1,2.36,YQTWDAPNIHSQRG-UHFFFAOYSA-N,2764876.0,"CID is 2764876,compound_name is 1-(2,4-Dichlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxamide,cid_paras is 2764876,Molecular_Weight is 297.13,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 296.011933,Monoisotopic_Mass is 296.011933,Topological_Polar_Surface_Area is 63.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 448.0,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 >44.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1881943,,
+[C][C][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=S][N],CCc1cc(ccn1)C(=S)N,1.52,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][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C],COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3c4ccccc4)c2)c1,4.29,GVIQKWLMPCWEFN-UHFFFAOYSA-N,,,CHEMBL561771,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,2.9,QGSOVVRGKLPWPE-UHFFFAOYSA-N,,,CHEMBL1472189,,279436.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring1][O][N],COc1cc(OC)cc(c1)c2cc3cnc(N)nc3nc2N,2.14,LOIKOLAEHONJTE-UHFFFAOYSA-N,,,CHEMBL56942,,29738.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,3.25,RFSMUFRPPYDYRD-CALCHBBNSA-N,16736978.0,"This molecule is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols.",CHEMBL1078983,,216220.0
+[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][=C][C][=N][N][=C][Branch1][#Branch1][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring2][Ring1],CC(=O)N1CCN(CCOc2ccc(cc2)C3(O)CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F)CC1,2.2,LQCQUWQQYUOHAJ-UHFFFAOYSA-N,,,CHEMBL2346975,,381549.0
+[Cl][C][=C][C][=C][N][=C][Branch2][Ring2][Ring1][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][C][C][=N][N][=N][NH1][Ring1][Branch1],Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7,3.08,CZOLYIGPNKZOTG-CKMRVLJOSA-N,,,CHEMBL551707,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3ccc(Cl)cc3n1CC(=O)O,2.51,YSBNMIAQDHUQBL-UHFFFAOYSA-N,,,CHEMBL1917424,,339114.0
+[C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],Cc1nc2c(cnn2c(O)c1Cc3ccccc3)C#N,0.68,VACZDCVWVZPAKF-UHFFFAOYSA-N,,,CHEMBL1519083,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][F],CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1F,2.95,OCUYCOQPRGFQEV-UHFFFAOYSA-N,11675054.0,"cid is 11675054,compound_name is 2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide,cid_paras is 11675054,Molecular_Weight is 368.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 368.17608748,Monoisotopic_Mass is 368.17608748,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 507,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",CHEMBL455428,,170882.0
+[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O,3.3,MUMGGOZAMZWBJJ-UHFFFAOYSA-N,5408.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL268313,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCC4,3.8,TVCYDCHGXOKBEG-UHFFFAOYSA-N,,,CHEMBL383669,,126978.0
+[O][=C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],O=C1N2CCS(=O)(=O)C2=Nc3ccccc13,0.8,WBGXMZXUXNTNDK-UHFFFAOYSA-N,,,CHEMBL1359240,,250481.0
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1],CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13,3.5,VSCFCLMHARXISZ-UHFFFAOYSA-N,2883813.0,"CID is 2883813,compound_name is ethyl 1-(2-furylmethyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate,cid_paras is 2883813,Molecular_Weight is 299.32,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 299.11575802,Monoisotopic_Mass is 299.11575802,Topological_Polar_Surface_Area is 64.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 402.0,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",CHEMBL1486510,,283113.0
+[C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][N][C][#N][=N][Ring2][Ring1][#Branch1],Cc1cccc(NC(=O)c2ccc(c3ccccc3)c(c2)C#N)n1,3.71,KYTHDBXSBSSRTI-UHFFFAOYSA-N,,,CHEMBL466006,,179507.0
+[C][O][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl],CONC(=O)c1cnc(s1)N2CCC(CC2)NC(=O)c3[nH]c(C)c(Cl)c3Cl,3.1,NWUZSGXKAFYGPZ-UHFFFAOYSA-N,,,CHEMBL1923435,,339943.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][S][S][Ring2][Ring1][Ring1],NC(=O)c1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2,0.28,BVDWZUJVQLRUTH-ZDUSSCGKSA-N,,,CHEMBL1288278,,234258.0
+[C][O][C][C][=C][Branch2][Ring2][=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][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C,1.72,SEERZIQQUAZTOL-ANMDKAQQSA-N,446156.0,"This molecule is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).",CHEMBL1477,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],[O-][N+](=O)c1ccc2C(=O)C(=O)c3ccccc3c2c1,2.56,QWWAROCDPKNURB-UHFFFAOYSA-N,10491069.0,"cid is 10491069,compound_name is 3-Nitrophenanthrene-9,10-dione,cid_paras is 10491069,Molecular_Weight is 253.21,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 253.03750770,Monoisotopic_Mass is 253.03750770,Topological_Polar_Surface_Area is 80,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 428,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",CHEMBL50973,,25543.0
+[C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CCC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,3.8,LYZBESBXJHUNLT-GFCCVEGCSA-N,,,CHEMBL2349339,,382515.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N(C)C)c(C)c3)ncc2F,2.86,HJQWAOOLYPCQMS-UHFFFAOYSA-N,,,CHEMBL508739,,170926.0
+[C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][C][C][N][Branch2][Branch1][Ring2][C][C][C@H1][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][Ring2][N][C][C][C][N][C][Ring1][=Branch1][=O],CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCNC5=O,2.2,QIRWFRRKYTYIRX-RUZDIDTESA-N,,,CHEMBL129814,,
+[O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][S],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccnc4)c1,1.59,VVVKRAXPLJPTMG-UHFFFAOYSA-N,,,CHEMBL1824375,,334082.0
+[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)C2,0.06,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][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2],CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@@H]1NCc4cc5OCCOc5cn4,1.25,LRGCXHCITUNWDC-RDPSFJRHSA-N,,,CHEMBL2165060,,364744.0
+[Br][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Brc1ccc(s1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.52,JNXSTHFEQMMEPV-UHFFFAOYSA-N,,,CHEMBL1209511,,
+[C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][C][N][=N][Ring1][#C],Cc1cc(Nc2ccc(F)cc2)nc(N)n1,2.08,HKTGXWUYYLHKOA-UHFFFAOYSA-N,,,CHEMBL1586302,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(=O)Nc1ccccn1,0.5,QROKOTBWFZITJZ-UHFFFAOYSA-N,,,CHEMBL12132,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],Clc1ccc(cc1)c2oc(cc2)C(=O)Nc3ccc(cc3)N4CCNCC4,2.4,CAIGVNVLJGDZSF-UHFFFAOYSA-N,,,CHEMBL1938680,,342072.0
+[N][C][=C][C][=Branch1][#Branch2][=N][C][Branch1][C][N][=N+1][Ring1][#Branch1][O-1][N][C][C][C][C][C][Ring1][=Branch1],Nc1cc(nc(N)[n+]1[O-])N2CCCCC2,0.77,ZFMITUMMTDLWHR-UHFFFAOYSA-N,,,CHEMBL802,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3c(ccn4ccnc34)c5ccccc5,2.0,XJHBNEIYDGMVER-UHFFFAOYSA-N,,,CHEMBL2035033,,352571.0
+[O][C][=C][C][=C][Branch2][Ring1][P][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring2][C][=Ring1][=Branch1],Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2nccc3ccccc23)c4sc(O)nc14,2.35,JWZFCPVMYZWJCB-UHFFFAOYSA-N,,,CHEMBL322318,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S],CCOC(=O)c1ccccc1c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2,2.43,BCAOCGDSOGDAQA-UHFFFAOYSA-N,,,CHEMBL1448393,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][O][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1CCN(CC1)C(=O)c2cc(sc2NC(=O)N)c3ccccc3,2.17,YJSLIKPGKFXTDB-UHFFFAOYSA-N,,,CHEMBL517859,,168917.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O,2.0,PHHOJUGXERSDJH-UHFFFAOYSA-N,,,CHEMBL388474,,
+[C][O][C][C][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][C][=C][C][Ring1][Branch1][=N][Ring2][Ring1][C],COCCNc1nc(NCc2ccccc2F)c3sccc3n1,3.4,RTNLLXRDZJFQOL-UHFFFAOYSA-N,,,CHEMBL1868114,,
+[C][N][C][=C][Branch1][#Branch1][C][=C][Ring1][Branch1][C][=O][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cn1cc(cc1C=O)C(=O)CCCCOc2ccc(cc2)C(=O)O,0.14,MIXWACFJHDRZCG-UHFFFAOYSA-N,,,CHEMBL152676,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2,1.26,INVTYAOGFAGBOE-UHFFFAOYSA-N,4261.0,"This molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It is functionally related to a 1,2-phenylenediamine.",CHEMBL27759,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][Cl],Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl,2.2,HFWLILWGBZWYRI-UHFFFAOYSA-N,,,CHEMBL2171047,,365616.0
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=Ring1][#Branch2],CN1CCC(CC1)n2cc(cn2)c3cnc(N)c(c3)c4oc5cc(F)ccc5n4,3.35,WEWRBVXCZRESOW-UHFFFAOYSA-N,,,CHEMBL2078754,,
+[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][N][=C][Ring1][=N][C][#N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ncc(F)cn3,1.96,PIRRYRRDDTYFPP-VIFPVBQESA-N,,,CHEMBL570002,,204159.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C,2.05,SDGMUWHPAOSSST-SESVDKBCSA-N,,,CHEMBL1950857,,
+[C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)[C@@H](CN1CCCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2,2.87,BMSLJPQGUMZLNE-GOSISDBHSA-N,15130827.0,"cid is 15130827,compound_name is 2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-methyl-1-piperidin-1-ylmethyl-propyl)-acetamide,cid_paras is 15130827,Molecular_Weight is 371.3,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 370.1578689,Monoisotopic_Mass is 370.1578689,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 399,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",CHEMBL109205,,63367.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2,3.5,OBXGFAOTEHBATK-UHFFFAOYSA-N,,,CHEMBL1497909,,
+[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][N][C][C][C][C][Ring1][Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCCC4,3.28,BLFAAYGECSULMU-UHFFFAOYSA-N,,,CHEMBL57758,,29494.0
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccnc3,0.7,PNLNFJVPQDLGEZ-LBPRGKRZSA-N,23294693.0,"cid is 23294693,compound_name is N-[[3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,cid_paras is 23294693,Molecular_Weight is 318.3,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 318.11281852,Monoisotopic_Mass is 318.11281852,Topological_Polar_Surface_Area is 76.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 464.0,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",CHEMBL427486,,
+[C][N][S][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CN1SC(=O)c2cc(ccc12)S(=O)(=O)N,0.3,DFPYCCVFXMWMJM-UHFFFAOYSA-N,,,CHEMBL334167,,
+[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][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(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,0.79,SMRMUZBGCWSILN-IDTAVKCVSA-N,14842863.0,"cid is 14842863,compound_name is 2-(cyclopentyloxy)-9-beta-D-ribofuranosyl-9H-purin-6-amine,cid_paras is 14842863,Molecular_Weight is 351.36,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 351.15426879,Monoisotopic_Mass is 351.15426879,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 468,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",CHEMBL1807815,,331252.0
+[C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23,1.44,DKZCNTUIWJUSFA-UHFFFAOYSA-N,,,CHEMBL320971,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],COc1ccccc1CN(C)Cc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,1.52,PNTAECGMYJNBSW-QHCPKHFHSA-N,,,CHEMBL1945291,,343424.0
+[O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OC1CCN(CC1)C(=O)CN2C(=O)C(Cc3ccccc23)NC(=O)c4cc5cc(Cl)sc5[nH]4,2.86,HEXMHSAEGLWGCJ-UHFFFAOYSA-N,,,CHEMBL397192,,146447.0
+[C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3,3.5,DKPRGKDYGLKMLF-UHFFFAOYSA-N,242973.0,"CID is 242973,compound_name is 1,3-Bis(1H-benzo[d]imidazol-2-yl)propane,cid_paras is 242973,Molecular_Weight is 276.34,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 276.137496527,Monoisotopic_Mass is 276.137496527,Topological_Polar_Surface_Area is 57.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 316.0,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 29.7[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1718800,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],Cc1ccc2c(c1)c(Sc3ccccc3Cl)c(C)n2CC(=O)O,1.71,SHWWFGVUTSBGRN-UHFFFAOYSA-N,,,CHEMBL1917442,,339122.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=N][Ring1][O],Oc1ccc(cc1)c2ccc3cc(O)ccc3n2,3.1,SEKOFPJLRLFURL-UHFFFAOYSA-N,,,CHEMBL59438,,29334.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch1][=N][C][O][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][C][C][#N][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring2][C][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6C)C#N)c3C1=O,4.34,FRFCDEBBPKANHV-UHFFFAOYSA-N,,,CHEMBL2087622,,358301.0
+[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,0.51,OPFCNFCPNQBDKS-KNQAVFIVSA-N,,,CHEMBL2165057,,364743.0
+[C][C][N][Branch2][Branch1][Ring2][C][C][C][N][Branch2][Ring2][Branch2][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.86,VUBTZEVOZNXJTP-NDEPHWFRSA-N,,,CHEMBL1951898,,344934.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,1.71,JGLVVKZHGZIDGU-FVQHAEBGSA-N,,,CHEMBL1224069,,228489.0
+[N][C][=N][C][=Branch1][=Branch2][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],NC1=NC(=CC(=O)N1)CCc2cccc(Br)c2,2.52,BSFYBPPWNXZIPH-UHFFFAOYSA-N,,,CHEMBL236779,,
+[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)cc1,0.42,BPZSYCZIITTYBL-YJYMSZOUSA-N,3083544.0,"This molecule is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a conjugate base of an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol.",CHEMBL1363,,
+[O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,3.4,BANRVMJUSXDIBF-NNJIEVJOSA-N,,,CHEMBL234952,,146464.0
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=N][=O],CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O,0.8,AHJRHEGDXFFMBM-UHFFFAOYSA-N,5330286.0,"This molecule is a unique cyclin-dependent kinase inhibitor that is used in combination with aromatase inhibitors in the treatment of postmenopausal women with metastatic breast cancer. This molecule is associated with transient and usually mild elevations in serum aminotransferase during therapy and to an unusual form of liver injury called pseudocirrhosis caused by shrinkage of tumor metastases in the liver combined with desmoplastic changes and vascular damage, that can be severe, progressive and even fatal.",CHEMBL189963,,
+[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccc(F)c3)c4ccccc4,3.14,NPKZRAKVLIOXGJ-GIFGLUKTSA-N,,,CHEMBL1682947,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,4.2,LOSWDIGGZMWFHV-CYBMUJFWSA-N,,,CHEMBL2349321,,382497.0
+[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=C][Ring2][Ring1][=Branch1],CC(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,2.51,KTHOPPXEAJKDJZ-UHFFFAOYSA-N,11690378.0,"cid is 11690378,compound_name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11690378,Molecular_Weight is 424.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 424.16591672,Monoisotopic_Mass is 424.16591672,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 624,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",CHEMBL2036577,,352993.0
+[C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccccc4F,2.76,FSEVJYLGSSELNC-QHCPKHFHSA-N,,,CHEMBL359810,,105547.0
+[O][S][=Branch1][C][=N][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],OS(=N)(=O)Cc1noc2ccccc12,0.55,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,,
+[Cl][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Clc1ccc2[nH]ccc2c1,3.28,MYTGFBZJLDLWQG-UHFFFAOYSA-N,,,CHEMBL555013,,197922.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(F)ccc3[nH]2,3.5,BVJQHZJRYOJQIJ-SFHVURJKSA-N,10807976.0,"cid is 10807976,compound_name is 5-Fluoro-1H-indole-2-carboxylic acid ((S)-1-dimethylcarbamoyl-2-phenyl-ethyl)-amide,cid_paras is 10807976,Molecular_Weight is 353.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 353.15395505,Monoisotopic_Mass is 353.15395505,Topological_Polar_Surface_Area is 65.2,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 507,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",CHEMBL327504,,57904.0
+[C][O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch2][C][O][C][=N][C][=Ring1][Branch1],COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1c4ocnc4,3.6,JBPUGFODGPKTDW-SFHVURJKSA-N,153241.0,"This molecule is a novel noncompetitive inhibitor of IMPDH. Merimepodib is orally bioavailable and inhibits the proliferation of primary human, mouse, rat, and dog lymphocytes at concentrations of approximately 100 nM.",CHEMBL304087,,
+[C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][NH1][C][=Branch1][=Branch2][=N][C][=Ring1][Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3ccccc3,3.3,LVSWNSHUTPWCNF-UHFFFAOYSA-N,,,CHEMBL11348,,3223.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch2][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3ccc(Cl)cc3)CC1,2.81,UKTPIKKOBBTSDN-UAPYVXQJSA-N,,,CHEMBL2024524,,351232.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Clc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.59,LKFICSFQSQYFJF-UHFFFAOYSA-N,,,CHEMBL2171035,,365604.0
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=O],CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,1.5,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][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(Nc2nccc(Oc3cnc4ccccc4c3)n2)cc(OC)c1OC,3.41,PIARASAQARBJMG-UHFFFAOYSA-N,,,CHEMBL1760039,,323230.0
+[Cl][C][=C][C][=C][N][Branch2][Ring1][S][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,3.45,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,,
+[C][O][C][=C][C][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C@H1][C@@H1][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][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][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][#C][Ring1][=Branch2],COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26,0.91,VJJPUSNTGOMMGY-NBJJDLTASA-N,5284558.0,This molecule is a furonaphthodioxole.,CHEMBL320876,,
+[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(O)cc3,2.8,NWVKVBBNCRPFPD-UHFFFAOYSA-N,,,CHEMBL1255978,,
+[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1],CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3,-0.87,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][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C(C)C)c2ccccc2,1.6,VHHGJSMODFCCFA-UHFFFAOYSA-N,,,CHEMBL1951165,,344737.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][\C][=C][\C][=C][C][=C][Branch1][C][F][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][O],COC(=O)c1c(O)cccc1OC\C=C\c2ccc(F)c(c2)c3onc(c3)C(=O)O,0.66,QKHWJUMLYAYZFS-ONEGZZNKSA-N,447994.0,This molecule is a natural product found in Chrysothamnus viscidiflorus with data available.,CHEMBL117869,,
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],Nc1nccc(n1)c2c[nH]c3ccccc23,1.68,QNMZWFNNJMGJPU-UHFFFAOYSA-N,,,CHEMBL48082,,23163.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F],OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C(F)(F)F,1.5,BARFLFGXOAFAEM-UHFFFAOYSA-N,,,CHEMBL2177607,,366508.0
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1],Fc1ccc(cc1)c2ncn(C3CCNCC3)c2c4ccncc4,0.3,QBACMJFLMUCPNA-UHFFFAOYSA-N,,,CHEMBL279416,,4867.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(OC)cc4,2.15,GNDFIBDHVNBRDL-UHFFFAOYSA-N,,,CHEMBL1829251,,334632.0
+[C][C][=C][C][=Branch1][#C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4,2.5,LBCGUKCXRVUULK-QGZVFWFLSA-N,10387417.0,"cid is 10387417,compound_name is 2-Pyrrolidinecarboxamide, N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methyl-4-pyrimidinyl]-, (2R)-,cid_paras is 10387417,Molecular_Weight is 420.5,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 420.19098865,Monoisotopic_Mass is 420.19098865,Topological_Polar_Surface_Area is 94.4,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 624,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",CHEMBL376632,,
+[C][C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2],CC(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,1.15,GXJQVABKDDLQOJ-UHFFFAOYSA-N,,,CHEMBL2177603,,366504.0
+[C][C][N][C][=N][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],CCn1cnc2cnc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)c12,2.0,ZLEDYSWFEJBEGL-UHFFFAOYSA-N,,,CHEMBL2035026,,352564.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring2][Ring1][C],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N(C)C)n2,2.45,GLDNWRDDANDORD-UHFFFAOYSA-N,11537871.0,"cid is 11537871,compound_name is 4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N,N-dimethylbenzamide,cid_paras is 11537871,Molecular_Weight is 364.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 364.20115941,Monoisotopic_Mass is 364.20115941,Topological_Polar_Surface_Area is 75.9,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 491,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",CHEMBL488085,,170777.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cncc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,1.74,CXYAINZZOIQMET-GOSISDBHSA-N,24825268.0,"cid is 24825268,compound_name is 5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(isoquinolin-4-ylmethyl)-3-methyl-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825268,Molecular_Weight is 492.6,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 492.18312656,Monoisotopic_Mass is 492.18312656,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 840.0,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",CHEMBL207100,,127068.0
+[O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],OCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,0.42,CJXVAOIYYFPZDN-UHFFFAOYSA-N,15174929.0,"cid is 15174929,compound_name is N-(2-hydroxyethyl)-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide,cid_paras is 15174929,Molecular_Weight is 404.5,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 14,Exact_Mass is 404.19473662,Monoisotopic_Mass is 404.19473662,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 425,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",CHEMBL49722,,
+[C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][#N][N][Branch1][C][C][N][=Ring2][Ring1][Branch2],CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1,2.6,NKSUVPDDRBSPTR-HNNXBMFYSA-N,,,CHEMBL563886,,198138.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CC4)n2,3.06,AVBAKIPEZOKYCC-UHFFFAOYSA-N,,,CHEMBL487066,,170806.0
+[C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O][C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],Cc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C,3.8,JXIQMANEVJFITM-UHFFFAOYSA-N,,,CHEMBL2086677,,
+[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O,2.64,QGYRJLOWWHNQAD-ZDUSSCGKSA-N,10402204.0,"cid is 10402204,compound_name is 3-(Undec-10-enoylamino)-dihydropyridine-2,6(1h,2h)-dione,cid_paras is 10402204,Molecular_Weight is 294.39,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 10,Exact_Mass is 294.19434270,Monoisotopic_Mass is 294.19434270,Topological_Polar_Surface_Area is 75.3,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 380,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",CHEMBL179701,,
+[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,2.57,SCNGAWIPCRXYHZ-UHFFFAOYSA-N,,,CHEMBL1683037,,
+[O][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1cnnc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.28,KOUMCBHTVFDPSI-OAHLLOKOSA-N,,,CHEMBL2208435,,370615.0
+[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccccc4,4.17,CQBDMXYZNLJUFT-UHFFFAOYSA-N,,,CHEMBL1086473,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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],COc1ccccc1CNC(=O)NS(=O)(=O)c2ccc(Cl)cc2,0.87,UMDIHDFZXPXLGW-UHFFFAOYSA-N,,,CHEMBL484304,,
+[O][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring2][Ring1][#C],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cscn4)c1,1.56,WOMBRMRRNYUIPZ-UHFFFAOYSA-N,,,CHEMBL1824377,,334084.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][F][C][=N][Ring1][S],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3c(F)cncc3F)cn2,3.7,XFCMGUVSVUPJEW-UHFFFAOYSA-N,,,CHEMBL2086682,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],Clc1ccc(cc1)C(=O)CN2C3=NCCN3c4ccccc24,2.62,UNWOUPDGMHAFDA-UHFFFAOYSA-N,,,CHEMBL2094588,,
+[C][O][C][=C][C][Branch1][C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCC(CC2)C3CCN(C)CC3,0.3,UIAJWJKEMBCSHS-UHFFFAOYSA-N,,,CHEMBL2087433,,358196.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=N][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(cc2)c3ocnc3)c4ccccc4,0.8,JTNZAVDOINZQTL-UHFFFAOYSA-N,,,CHEMBL1916270,,
+[C][C][=C][N][Branch2][Ring2][Branch1][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][Ring2][Ring1][=N][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3cccc(Oc4ccccc4)c3)C(=O)NC1=O,2.32,KEUUAZUMWNDMRG-KRWDZBQOSA-N,,,CHEMBL2331738,,
+[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)c2ccc(N)cc2,-0.65,KXRZBTAEDBELFD-UHFFFAOYSA-N,9047.0,"This molecule is a member of pyrazines, a sulfonamide and a sulfonamide antibiotic.",CHEMBL1525826,,
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)c(F)c4,2.76,GHMSTTWSEVINEG-NSHDSACASA-N,,,CHEMBL1288103,,234174.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(=O)Nc1cccc2c1c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,0.4,HVQKOBAIHCZZMN-UHFFFAOYSA-N,10409908.0,"cid is 10409908,compound_name is 2-[4-Acetamido-3-(4-chlorophenyl)sulfonyl-2-methylindol-1-yl]acetic acid,cid_paras is 10409908,Molecular_Weight is 420.9,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 420.0546705,Monoisotopic_Mass is 420.0546705,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 702,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",CHEMBL1917449,,339127.0
+[C][C][C][N][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2],CCCNc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,2.33,QVOSIQNMULYAJW-INIZCTEOSA-N,,,CHEMBL2153303,,362857.0
+[N][C][C][C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N],NC1CCc2cc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)cc2C1,2.6,GSKLFVJWZBQVTK-UHFFFAOYSA-N,,,CHEMBL1197102,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O],CC(C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1,1.55,DYUBXIOBJIJGEB-UHFFFAOYSA-N,,,CHEMBL1351138,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-],0.74,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,,
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][=C][Ring1][O],COc1cc(F)ccc1c2cncc(CNC(C)C)c2,1.5,GVQRMCLPLPTJNW-UHFFFAOYSA-N,,,CHEMBL1779008,,326770.0
+[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Oc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O,1.26,VHTADBIQRDFSEO-UHFFFAOYSA-N,11688573.0,"cid is 11688573,compound_name is 3-(4-Chlorophenoxy)-5-fluoro-2-methyl-1H-indole-1-acetic acid,cid_paras is 11688573,Molecular_Weight is 333.7,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 333.0567991,Monoisotopic_Mass is 333.0567991,Topological_Polar_Surface_Area is 51.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 430,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",CHEMBL1917454,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][=C],COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C(C)(C)O)c4,2.09,YTEVTHHGQMUPHC-UHFFFAOYSA-N,,,CHEMBL2018969,,350131.0
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][C][=N][Ring2][Ring1][O],CC(=O)Nc1cc(CN2C(=O)N(C(=O)C2(C)C)c3ccc(SC(F)(F)F)cc3)ccn1,2.93,JXIZWVBNXZXRKO-UHFFFAOYSA-N,,,CHEMBL1762178,,324041.0
+[C][O][C][=C][C][=C][S][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2SCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,1.78,YTJSACWQHCVCST-UHFFFAOYSA-N,15983552.0,"cid is 15983552,compound_name is 4-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-6-methoxy-2H-1,4-benzothiazin-3(4H)-one,cid_paras is 15983552,Molecular_Weight is 470.6,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 470.19877662,Monoisotopic_Mass is 470.19877662,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 650,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",CHEMBL1916536,,338829.0
+[C][O][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Ring1][C][O][=C][C][=C][N][Ring1][O][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(CO)cccn34)N5CCN(CC5)C(=O)C,3.1,IAWVCLZSKWUVAQ-UHFFFAOYSA-N,,,CHEMBL1809202,,331770.0
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CCOc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)C(F)(F)F,4.25,BIGFWEQSIPWGGT-JOCHJYFZSA-N,,,CHEMBL436826,,143593.0
+[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)c2ccccc2,3.65,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,,
+[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Brc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,4.15,WFVUWPAKGSXANP-UHFFFAOYSA-N,7750121.0,"cid is 7750121,compound_name is N-[(adamantan-1-yl)methyl]-2-bromobenzamide,cid_paras is 7750121,Molecular_Weight is 348.3,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 347.08848,Monoisotopic_Mass is 347.08848,Topological_Polar_Surface_Area is 29.1,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 380,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",CHEMBL405790,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][P][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][O][=C][N][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N],COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CCCC4)c(cnc3[nH]2)C(=O)N,3.13,XHNAYNYWJBNROG-UHFFFAOYSA-N,,,CHEMBL2011943,,348506.0
+[C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C(=O)CC(C1=O)c2ccccc2,0.68,WLWFNJKHKGIJNW-UHFFFAOYSA-N,6839.0,This molecule is a member of pyrrolidines.,CHEMBL797,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccccn3,2.8,VRZGTMSSHMHGPC-UHFFFAOYSA-N,,,CHEMBL380979,,122535.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],c1ccc(cc1)C#Cc2n[nH]c3ccccc23,4.31,PBVODLIVAWFCPQ-UHFFFAOYSA-N,,,CHEMBL1631889,,
+[C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2,3.49,LWRBVKNFOYUCNP-UHFFFAOYSA-N,,,CHEMBL1411716,,
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][Ring1][P],CCN1C(=O)C=Cc2cnc(Nc3ccc(OC)c(OC)c3)nc12,2.7,SVJNWILXZCNIRZ-UHFFFAOYSA-N,,,CHEMBL140689,,85263.0
+[C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O],CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2,0.6,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][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][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1],CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5,0.3,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][N][C][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CCN1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,1.94,MLZKBOIYCFMLEI-OAHLLOKOSA-N,11553070.0,"cid is 11553070,compound_name is N-(3,4-Dichlorophenyl)-4-{[(3R)-1-ethylpiperidin-3-yl]methyl}piperazine-1-carboxamide,cid_paras is 11553070,Molecular_Weight is 399.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 398.1640169,Monoisotopic_Mass is 398.1640169,Topological_Polar_Surface_Area is 38.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 459,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",CHEMBL2036751,,353093.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCS(=O)(=O)C4,2.55,LWUQARMOMBUJSG-UHFFFAOYSA-N,,,CHEMBL441550,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],COc1cc(OC)cc(c1)C2=CC=C(NC(=O)OCc3ccccc3)C(=O)N2CC(=O)NC(C(C)C)C(=O)C(F)(F)F,2.26,XQDJSTTYDXNWJG-UHFFFAOYSA-N,10371178.0,"cid is 10371178,compound_name is {6-(3,5-Dimethoxy-phenyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester,cid_paras is 10371178,Molecular_Weight is 589.6,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 589.20358479,Monoisotopic_Mass is 589.20358479,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1040,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",CHEMBL112880,,65891.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN5CCOCC5,2.32,UNJOGPMWYNVEAP-UHFFFAOYSA-N,,,CHEMBL206266,,125219.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C#N)n4ccc(n4)C(F)(F)F,2.62,CCBXSPDGKGSKNC-UHFFFAOYSA-N,,,CHEMBL2059377,,355771.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],CCS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O,-0.43,CNMBRSATMDIDOG-UHFFFAOYSA-N,,,CHEMBL1778646,,
+[C][C][C][O][C][=N][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2],CCCOc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,2.81,GJJUVRHRHOIJDZ-INIZCTEOSA-N,,,CHEMBL2153302,,362856.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring2][Ring1][C],CNC(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2,0.7,MLRCSHKJXWOFGJ-ZDUSSCGKSA-N,,,CHEMBL487622,,168609.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nc2,3.1,CBNFLBDZRCZIJJ-UHFFFAOYSA-N,,,CHEMBL2086655,,
+[C][O][C][=C][N][=C][Branch2][Ring1][C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1cnc(nc1Oc2ccc(F)cc2F)c3ccccn3,3.1,SZFQNMKRXGGHRJ-UHFFFAOYSA-N,1470718.0,"CID is 1470718,compound_name is 4-(2,4-Difluorophenoxy)-5-methoxy-2-(2-pyridinyl)pyrimidine,cid_paras is 1470718,Molecular_Weight is 315.27,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 315.08193293,Monoisotopic_Mass is 315.08193293,Topological_Polar_Surface_Area is 57.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 377.0,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",CHEMBL1418939,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O],CN1CCN(CC1)c2ccc3nc([nH]c3c2)C4=C(N)c5c(F)cccc5NC4=O,3.45,PIQCTGMSNWUMAF-UHFFFAOYSA-N,135398510.0,"This molecule is an orally active small molecule that exhibits potent inhibitory activity against multiple RTKs involved in tumor growth and angiogenesis. Preclinical data show that dovitinib works to inhibit multiple kinases associated with different cancers, including acute myeloid leukemia (AML) and multiple myeloma. Chiron currently has three ongoing Phase I clinical trials for dovitinib.",CHEMBL522892,,
+[C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CN(C(=O)C)c1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,2.9,LEBFBYRNCKITGV-UHFFFAOYSA-N,,,CHEMBL2062577,,355967.0
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN(C(C)C)C(C)C,3.5,PUUUAFLSKCWIHG-UHFFFAOYSA-N,,,CHEMBL363462,,110740.0
+[C][C][=C][C][Branch1][C][O][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][N][=C][Branch1][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][=C][C],Cc1cc(O)nc(n1)n2nc(C)c(Oc3ccccc3O)c2C,1.4,DDUYSBSUKFREEK-UHFFFAOYSA-N,,,CHEMBL1412475,,
+[N][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][C][C][C][C][C][Ring1][#Branch2][=Ring1][=Branch1],NC(=O)c1c(N)sc2CCCCc12,1.84,FFAKFORHXDNYEN-UHFFFAOYSA-N,,,CHEMBL567508,,202148.0
+[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Fc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,2.7,HPVQGFYVDDQOET-UHFFFAOYSA-N,,,CHEMBL1289465,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1],FC(F)(F)c1nnc2ccc(nn12)N3CCCCCC3,3.29,IVQNLZLTODPMKU-UHFFFAOYSA-N,650433.0,"CID is 650433,compound_name is 6-Azepan-1-yl-3-trifluoromethyl-[1,2,4]triazolo[4,3-b]pyridazine,cid_paras is 650433,Molecular_Weight is 285.27,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 285.12012995,Monoisotopic_Mass is 285.12012995,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 330.0,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",CHEMBL1426965,,267913.0
+[O][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],OCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c3ccccc3,3.37,YAFZVFCDUNEXRQ-UHFFFAOYSA-N,,,CHEMBL181326,,105922.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C],Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,3.47,KYUIBCCUKPQZSS-UHFFFAOYSA-N,,,CHEMBL184012,,110872.0
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][#Branch1][C][N][C][NH1][N][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Ring2][Ring1][Ring2][Ring1][P][=C][Ring2][Ring1][=C],COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccc(cc4)S(=O)(=O)C)c23)c1,3.71,HUIKQSVWWLYLJZ-UHFFFAOYSA-N,,,CHEMBL188705,,113603.0
+[C][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.2,SCXSQUUTGCWHFU-WJOKGBTCSA-N,16007088.0,"This molecule has been used in trials studying the basic science and treatment of Pharmacokinetics, Renal Impairment, and Rheumatoid Arthritis.",CHEMBL212689,,
+[N][C][=C][C][=C][C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][P],Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,2.8,OSHSZKRWKLQZBV-UHFFFAOYSA-N,11586735.0,"cid is 11586735,compound_name is 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine,cid_paras is 11586735,Molecular_Weight is 237.30,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 237.126597491,Monoisotopic_Mass is 237.126597491,Topological_Polar_Surface_Area is 54.7,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 269,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",CHEMBL221118,,
+[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=N][C][=Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5C[C@H](O)CO5,1.77,RBMGZPYCDQPSLS-AWEZNQCLSA-N,,,CHEMBL218628,,136185.0
+[C][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][#Branch1],CN1CCN(CC(=O)Nc2c(cnn2c3ccccc3)C#N)CC1,0.0,PQUKIXAKDBOLFX-UHFFFAOYSA-N,2816577.0,This molecule is an amino acid amide.,CHEMBL1471720,,
+[C][C][=C][C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][P][=C][Branch1][#Branch1][N][=C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1cc(Oc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)c2)c(nc1C)c4ccccn4,2.34,MOALCIOHALXUMT-UHFFFAOYSA-N,,,CHEMBL578235,,202002.0
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=N][C][Ring1][O][=Ring1][#Branch1][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4,2.8,BNRNXUUZRGQAQC-UHFFFAOYSA-N,135398744.0,This molecule is used extensively for erectile dysfunction and less commonly for pulmonary hypertension. Sildenafil has been associated with rare instances of clinically apparent liver injury.,CHEMBL192,,
+[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=N][C][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCOc1ccc(cc1)c2oc3ncnc(NC[C@@H]4CCCO4)c3c2c5ccccc5,3.6,XNSZHQUDPHATEN-QFIPXVFZSA-N,,,CHEMBL247479,,152002.0
+[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,2.9,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][Branch2][Ring1][C][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],CCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,2.45,FMZNULNMAWWOGP-UHFFFAOYSA-N,,,CHEMBL110855,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(N4CCOCC4)c(F)c3,3.6,QZNPOUJZAIGOML-UHFFFAOYSA-N,11560414.0,"cid is 11560414,compound_name is 5-(2-fluoroanilino)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11560414,Molecular_Weight is 401.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 401.12994575,Monoisotopic_Mass is 401.12994575,Topological_Polar_Surface_Area is 92.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 554,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",CHEMBL2036568,,352985.0
+[C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][=N],CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,1.05,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,,
+[C][N][Branch1][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][\C][=C][\C][=C][N][=C][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O],CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)CCc4c3,2.36,QXTWSUQCXCWEHF-JXMROGBWSA-N,10407120.0,"This molecule has been used in trials studying the treatment of Cellulitis, Burn Infection, Wound Infection, Cutaneous Abscess, and Skin and Subcutaneous Tissue Bacterial Infections.",CHEMBL1652621,,
+[C][O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O],COc1ccc(cc1Oc2cccc(Cl)c2)S(=O)(=O)N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O,2.73,MRQUBXUZKNYFBZ-KRWDZBQOSA-N,,,CHEMBL2331745,,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][P][=C][Branch2][Ring1][Branch2][C@H1][Ring1][#Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][N][=Ring1][Branch2][C][=Branch1][C][=O][C][C],CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc3C(=O)C=C(C)Oc23)C(=O)C)C,2.63,DXCPBIXBBLLGOZ-HXUWFJFHSA-N,,,CHEMBL2181926,,368581.0
+[N][C][=N][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][=N][C][Branch1][C][N][=C][Ring2][Ring1][C][C][#N],Nc1nc2OC(COc3ccccc3)Cc2c(N)c1C#N,2.08,FTXMOVCRRBRMPP-UHFFFAOYSA-N,3763520.0,"CID is 3763520,compound_name is 4,6-Diamino-2-(phenoxymethyl)-2,3-dihydrofuro[2,3-b]pyridine-5-carbonitrile,cid_paras is 3763520,Molecular_Weight is 282.3,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 282.1116757,Monoisotopic_Mass is 282.1116757,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 404.0,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",CHEMBL1352372,,
+[C][O][C][=N][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][C][O][C][C@H1][Branch1][#Branch1][C][C][Ring1][#Branch2][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N],COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,4.3,BEZZRZYETXKPJS-HNNXBMFYSA-N,,,CHEMBL2069421,,356799.0
+[F][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],Fc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1,2.9,XNVSMXIZNGAENB-UHFFFAOYSA-N,4788452.0,"cid is 4788452,compound_name is 4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide,cid_paras is 4788452,Molecular_Weight is 303.71,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 302.9932337,Monoisotopic_Mass is 302.9932337,Topological_Polar_Surface_Area is 54.6,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 393,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",CHEMBL192666,,
+[C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3,2.05,HJUAKZYKCANOOZ-OAHLLOKOSA-N,6603856.0,"cid is 6603856,compound_name is 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-,cid_paras is 6603856,Molecular_Weight is 414.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 413.1272971,Monoisotopic_Mass is 413.1272971,Topological_Polar_Surface_Area is 53.1,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 530,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",CHEMBL277863,,9526.0
+[C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(C(=O)Nc1ccccc1)c2ccccc2,3.1,NCPIMZDJJZLMCF-UHFFFAOYSA-N,,,CHEMBL1393651,,
+[Cl][C][=C][C][=C][NH1][C][=Branch1][Branch2][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1],Clc1ccc2[nH]c(cc2c1)C(=O)N3CCNCC3,1.65,RNGVSSIIHLHHSN-UHFFFAOYSA-N,21638785.0,"cid is 21638785,compound_name is (5-chloro-1H-indol-2-yl)(piperazino)methanone,cid_paras is 21638785,Molecular_Weight is 263.72,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 263.0825398,Monoisotopic_Mass is 263.0825398,Topological_Polar_Surface_Area is 48.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 319.0,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",CHEMBL503605,,175732.0
+[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(Nc1cccnc1C(=O)NCC2CCOCC2)c3cccc4ccccc34,4.4,KQLKVUTUWJRUOQ-UHFFFAOYSA-N,11603482.0,"cid is 11603482,compound_name is 3-[(1-Naphthalenylcarbonyl)amino]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-2-pyridinecarboxamide,cid_paras is 11603482,Molecular_Weight is 389.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 389.17394160,Monoisotopic_Mass is 389.17394160,Topological_Polar_Surface_Area is 80.3,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 564,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",CHEMBL2316396,,375772.0
+[C][O][C][=C][N][=C][Branch1][O][N][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1cnc(nc1NC(C)C)c2ccccn2,2.01,VGIYTWUCLMICKF-UHFFFAOYSA-N,,,CHEMBL578675,,206357.0
+[C][C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,3.0,HYUZZQZAVMPKLP-UHFFFAOYSA-N,,,CHEMBL1800659,,
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C,-0.9,JTVPZMFULRWINT-UHFFFAOYSA-N,5467.0,This molecule is a member of benzamides.,CHEMBL84158,,
+[C][C][Branch1][C][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][O][C][=O],CC(C)(CS(=O)(=O)N1CCN(CC1)c2ccc(F)cc2)N(O)C=O,1.07,JKTGELXOMXEKJI-UHFFFAOYSA-N,,,CHEMBL1784354,,328173.0
+[C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][N],CC(C)N1CCC[C@H](CN2C(=O)c3cc(ccc3N=C2C(C)C)c4ccc(F)cc4)C1,3.6,MGZJKYTZNDZWJI-IBGZPJMESA-N,,,CHEMBL244521,,
+[C][O][C][C][N][C][C][C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][#C][N][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][Branch1][C][C][C][C][#N][C][C][Ring2][Ring1][#C],COCCN1CCC(Cc2ccc(cc2)C(=O)NCc3cnc(nc3NCC(C)(C)C)C#N)CC1,3.5,QRMKNPPNLBWPRP-UHFFFAOYSA-N,,,CHEMBL228739,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,1.34,ZUXHCWNSICPUJO-MRXNPFEDSA-N,24825271.0,"cid is 24825271,compound_name is 5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-6-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1-(2-methylpropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825271,Molecular_Weight is 495.6,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 495.1940256,Monoisotopic_Mass is 495.1940256,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 858.0,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",CHEMBL204772,,127070.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23,1.97,VOLHFSWZCSFABX-UHFFFAOYSA-N,,,CHEMBL1951073,,344727.0
+[Br][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][C@@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][O][C][Ring1][N][=O],Brc1ccc(s1)N2C[C@@]3(CN4CCC3CC4)OC2=O,2.0,IOQWLUAQJKWRCD-CYBMUJFWSA-N,,,CHEMBL190354,,115443.0
+[O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][\C][=C][/C][C][N][Branch1][Branch1][C][\-Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4,1.85,VDIRQCDDCGAGET-DHZHZOJOSA-N,6913185.0,"cid is 6913185,compound_name is 1H-Indole-2-carboxylic acid, 4,6-dichloro-3-((2-oxo-1-phenyl-3-pyrrolidinylidene)methyl)-, (E)-,cid_paras is 6913185,Molecular_Weight is 401.2,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 400.0381477,Monoisotopic_Mass is 400.0381477,Topological_Polar_Surface_Area is 73.4,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 635,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",CHEMBL295135,,
+[C][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.71,AEKZALMFASFTNO-WJOKGBTCSA-N,,,CHEMBL382435,,129703.0
+[C][O][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O],CO[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,0.81,XCLSBAOOCPECMX-NFBKMPQASA-N,,,CHEMBL2165059,,
+[C][N][C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1],CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2,2.35,DOKSQMPMAHUKLJ-UHFFFAOYSA-N,11610423.0,"cid is 11610423,compound_name is Biphenyl-4-carboxylic acid [6-(3-methylamino-pyrrolidin-1-yl)-pyridin-3-yl]-amide,cid_paras is 11610423,Molecular_Weight is 372.5,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 372.19501140,Monoisotopic_Mass is 372.19501140,Topological_Polar_Surface_Area is 57.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 499,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",CHEMBL425518,,105503.0
+[F][C][Branch1][C][F][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][C],FC1(F)Oc2ccc(\C=C\3/SC(=O)NC3=O)cc2O1,2.8,SRLVNYDXMUGOFI-YWEYNIOJSA-N,5287855.0,This molecule is a member of benzodioxoles.,CHEMBL1231533,,
+[C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.17,FSHWAYWSRSSJNF-HNNXBMFYSA-N,24737670.0,"cid is 24737670,compound_name is N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide,cid_paras is 24737670,Molecular_Weight is 383.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 383.17461031,Monoisotopic_Mass is 383.17461031,Topological_Polar_Surface_Area is 79.8,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 529.0,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",CHEMBL2335504,,380182.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1],OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3,-0.16,HDZASNXPWCPDLU-UHFFFAOYSA-N,,,CHEMBL1778617,,
+[O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)C1=NNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.69,XBJQRDCFABQBGT-CQSZACIVSA-N,,,CHEMBL2208431,,370611.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cc[n+]([O-])cc3)C(=O)C(F)(F)F,1.13,RITPSRDWCQZOCG-UHFFFAOYSA-N,10482544.0,"cid is 10482544,compound_name is 2-[3-[(1-oxidopyridin-1-ium-4-yl)methylcarbamoylamino]-2-oxo-6-phenylpyridin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide,cid_paras is 10482544,Molecular_Weight is 545.5,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 545.18860343,Monoisotopic_Mass is 545.18860343,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 983,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",CHEMBL112924,,66013.0
+[C][O][C][=C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][N][C][\C][=C][Branch1][C][/C][\C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3,2.26,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][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=N)NCc1ccccc1,-0.28,TVGAZFIPLVKCJM-UHFFFAOYSA-N,,,CHEMBL1186433,,
+[O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1CS(=O)(=O)CC1N2CCC(CC2)c3ccccc3,1.4,VIFMKLYRCXCLCL-UHFFFAOYSA-N,,,CHEMBL1460615,,
+[C][O][C][=C][C][=C][NH1][C][=Branch1][Branch2][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1ccc2[nH]c(cc2c1)C(=O)N3CCN(C)CC3,1.62,XXGZKMDGSBPVBI-UHFFFAOYSA-N,206876.0,"CID is 206876,compound_name is Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-,cid_paras is 206876,Molecular_Weight is 273.33,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 273.147726857,Monoisotopic_Mass is 273.147726857,Topological_Polar_Surface_Area is 48.6,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 355.0,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",CHEMBL128637,,76988.0
+[C][C][Branch1][C][C][C][N][C][C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],CC(C)C1NCCc2c1sc3ccccc23,2.8,GLVTXPPAWNTQFP-UHFFFAOYSA-N,,,CHEMBL1893999,,
+[N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][N][Ring1][S][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F,1.87,KDKUVYLMPJIGKA-UHFFFAOYSA-N,5330790.0,This molecule is a sulfonamide.,CHEMBL191003,,114140.0
+[C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],CCCCCc1ccc(cc1)c2nnc(N)s2,4.13,LWVUAUKYRCXIKQ-UHFFFAOYSA-N,,,CHEMBL1458292,,276012.0
+[C][C][S][C][=N][C][=N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][=Ring2][Ring1][C][C],Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,2.89,LUKVWNKSMOCBLZ-UHFFFAOYSA-N,,,CHEMBL1461445,,
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1cccc(OCCCNc2ccccn2)c1)NC(=O)c3c(Cl)cccc3Cl,0.16,KRNPACMXJWBKFZ-FQEVSTJZSA-N,,,CHEMBL2030957,,351896.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2c4ccccc4,0.16,QYEMDTRCNOFDPK-UHFFFAOYSA-N,,,CHEMBL1916278,,
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(Cl)ccn34)N5CCN(CC5)C(=O)C,4.2,VNZXNBJMCXDCSK-UHFFFAOYSA-N,,,CHEMBL1809222,,331787.0
+[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][S][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2],Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,1.81,CWXOTCCLEKNUJY-VWLOTQADSA-N,,,CHEMBL2158781,,363385.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][S][N][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][P],FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12,2.34,UGTWCHZZXZJXIF-UHFFFAOYSA-N,,,CHEMBL1573297,,
+[C][C@@H1][N][S@@][=Branch1][C][=O][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N],C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3cccc(c3)C#N,0.4,PQHNSUQAGOVBMN-KPWVOAKYSA-N,,,CHEMBL2089279,,
+[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1],CCCSc1ncccc1C(=O)N(C)C2CCOCC2,1.63,RKRDGRVVVKJPHZ-UHFFFAOYSA-N,,,CHEMBL2153177,,362825.0
+[C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,0.03,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][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)C)C(=O)C(F)(F)F,1.78,QPCWIYWAIOFNGK-UHFFFAOYSA-N,,,CHEMBL418841,,66296.0
+[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][S][Ring1][#Branch1],CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,3.36,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][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][Branch2][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3Cl)c(OC)c1,2.18,VDSCLGPCJYTMEO-CKAQCJTGSA-N,,,CHEMBL469728,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1],OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24,0.0,YKGGGCXBWXHKIZ-UHFFFAOYSA-N,3383.0,"This molecule is a xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer. It has a role as a radioopaque medium and a fluorescent dye. It is a xanthene dye, a member of benzoic acids, a hydroxy monocarboxylic acid, a cyclic ketone, a member of phenols and an organic heterotricyclic compound.",CHEMBL177756,,103723.0
+[O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1nc2ccccc2c(O)c1c3ccccc3,0.73,WNISVGSZMGXKHE-UHFFFAOYSA-N,,,CHEMBL324519,,68068.0
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N],COc1ccc(OC)c(c1)C(O)CNC(=O)CN,-0.71,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][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cccnc5)ccc4C,1.5,IPUCHPPTULKYHS-UHFFFAOYSA-N,,,CHEMBL2031234,,352017.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch2][Ring1][Ring1][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][N][C][C][O][C][C@@H1][Ring1][=Branch1][C],COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)n4ccnc4)N5CCOC[C@@H]5C,2.6,BMOBPUAXMGRSJZ-HNNXBMFYSA-N,,,CHEMBL2336318,,380452.0
+[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2,-0.06,DKYWVDODHFEZIM-NSHDSACASA-N,667550.0,"This molecule is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It is functionally related to a (S)-hydratropic acid.",CHEMBL75435,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cncs5)ccc4C,2.11,WCCAEYPMNBWANP-UHFFFAOYSA-N,,,CHEMBL2031237,,352020.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F,3.14,TYRDCYYKRYFRKP-UHFFFAOYSA-N,,,CHEMBL454648,,170925.0
+[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3cc(NC(=O)CCC(=O)OC)ccc23,2.67,GKNYSTDFDJPKOW-UHFFFAOYSA-N,,,CHEMBL51776,,25579.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch2],CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(cc23)C(F)(F)F)cc1,0.29,QWEDSNMFNSHPJW-UHFFFAOYSA-N,11583024.0,"cid is 11583024,compound_name is 2-[3-(4-ethylsulfonylphenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic Acid,cid_paras is 11583024,Molecular_Weight is 441.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 441.08577833,Monoisotopic_Mass is 441.08577833,Topological_Polar_Surface_Area is 94,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 715,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",CHEMBL1917458,,339129.0
+[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],O=C(NC1CCCCC1)C2CCCN(C2)S(=O)(=O)c3cccs3,2.93,WRFBSLYECTVFRP-UHFFFAOYSA-N,7012508.0,"cid is 7012508,compound_name is (3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide,cid_paras is 7012508,Molecular_Weight is 356.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 356.12283498,Monoisotopic_Mass is 356.12283498,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 512,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",CHEMBL1736016,,
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CS(=O)(=O)N)c4ccc(Cl)cc4,2.2,IWLDWBJBHVPZRX-UHFFFAOYSA-N,,,CHEMBL2325733,,377893.0
+[C][C][C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1],CCC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccncc4,0.6,TYCMCHGDSKAVOY-UHFFFAOYSA-N,,,CHEMBL1180257,,
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][=N][N][=Ring2][Ring1][Ring2],O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5cccnc5)c4)nn3,3.3,RQBBUJRXWQTRBZ-UHFFFAOYSA-N,,,CHEMBL2036732,,353075.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],CCOC(=O)c1ccc(OCCC2CN(CCO2)c3ccc(C)nn3)cc1,2.7,SOGNSBBKLSTULS-UHFFFAOYSA-N,15030236.0,"cid is 15030236,compound_name is Ethyl 4-[2-[4-(6-methylpyridazin-3-yl)morpholin-2-yl]ethoxy]benzoate,cid_paras is 15030236,Molecular_Weight is 371.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 371.18450629,Monoisotopic_Mass is 371.18450629,Topological_Polar_Surface_Area is 73.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 457,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",CHEMBL1835906,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][C@@][Ring1][Branch1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C],Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](CC(=O)O)CC4)c2,1.5,ONQVOLGJUYOXIZ-CWSKOGRWSA-N,,,CHEMBL2178947,,367099.0
+[C][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],COC[C@@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,1.44,FUCKCIVGBCBZNP-INIZCTEOSA-N,23405789.0,"cid is 23405789,compound_name is (S)-2-chloro-5-(4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-((1-hydroxycycloheptyl)methyl)benzamide,cid_paras is 23405789,Molecular_Weight is 480.9,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 480.1775624,Monoisotopic_Mass is 480.1775624,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 742.0,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",CHEMBL1779512,,
+[N][C][=N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring1][#C][S][Ring2][Ring1][C],Nc1nc2nc(SCc3ccccc3)nc(N)c2s1,3.1,FDNXRODGTKLOEH-UHFFFAOYSA-N,,,CHEMBL201800,,123716.0
+[C][C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,2.9,AFJBIEFMCXULHJ-UHFFFAOYSA-N,,,CHEMBL2010830,,348043.0
+[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c3ccc4OCOc4c3)c(OC)c1,4.3,YEKVAIMYYCZDLI-UHFFFAOYSA-N,46943339.0,This molecule is a member of methoxybenzenes and a member of phenols.,CHEMBL2312113,,373945.0
+[C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],CCNc1nc(N)c(s1)C(=O)c2ccc(Cl)s2,3.63,HGSPSBZNVYVZFM-UHFFFAOYSA-N,,,CHEMBL1448605,,273475.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-0.52,KZYSDCNLDBFBOK-UHFFFAOYSA-N,,,CHEMBL1778637,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],Oc1ccc(cc1)N2C(=O)c3ccc(O)cc3C2=O,1.8,OCIADEXDJJEVOY-UHFFFAOYSA-N,,,CHEMBL234524,,146399.0
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],C1CCC(CC1)NC2CCCCC2,-0.38,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,,
+[C][N][C][C][=C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN1CC=CCC(C1)c2ccc(Cl)c(Cl)c2,3.32,NTSBDQLGAZMMFC-UHFFFAOYSA-N,,,CHEMBL2321995,,375968.0
+[O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O,3.85,AAOYLOCWJSLLJU-UHFFFAOYSA-N,,,CHEMBL366205,,115656.0
+[C][N][C][=C][Branch2][Ring2][Ring1][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N],CNc1c(cnc2[nH]c(nc12)c3ccc(OCCN4CCOCC4)cc3)C(=O)N,2.14,OIBHGJXXSZPVAQ-UHFFFAOYSA-N,,,CHEMBL2011923,,348486.0
+[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,3.27,NPKHWEBWIFDKHH-LLVKDONJSA-N,,,CHEMBL274737,,123720.0
+[C][C@H1][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][=C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c3ccc(F)cc3)C(C)(C)C,2.35,UATKNSLTWCCYOI-HNNXBMFYSA-N,,,CHEMBL1916289,,
+[N][C][=N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][Branch1][C][O][=C][Ring1][P][S][Ring2][Ring1][Ring2],Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1,2.5,SFLIILJRMUOVNE-UHFFFAOYSA-N,,,CHEMBL370387,,123683.0
+[C][C][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CC(N)COc1c(C)cccc1C,0.62,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][C][C][C][C][Branch1][C][O][C][NH1][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCCCC(O)c1[nH]c2cc(C)c(cc2c1CCc3ccccc3)C(=O)O,2.59,CTHUKURTASAUTM-UHFFFAOYSA-N,11530695.0,"cid is 11530695,compound_name is 2-(1-Hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1H-Indole-5-carboxylic acid,cid_paras is 11530695,Molecular_Weight is 365.5,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 365.19909372,Monoisotopic_Mass is 365.19909372,Topological_Polar_Surface_Area is 73.3,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 476,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",CHEMBL403296,,
+[C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F],CC(C(=O)Nc1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F,4.19,ZBHSNQDGAVFNCQ-UHFFFAOYSA-N,,,CHEMBL1343875,,
+[C][N][Branch2][Ring2][#C][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][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4,2.15,QTQMRBZOBKYXCG-MHZLTWQESA-N,6518171.0,This molecule is a member of benzophenones.,CHEMBL434063,,88566.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,1.58,BFEVMCZTMCQMQX-UHFFFAOYSA-N,6538985.0,"cid is 6538985,compound_name is 2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine,cid_paras is 6538985,Molecular_Weight is 379.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 379.20082506,Monoisotopic_Mass is 379.20082506,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 425,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",CHEMBL102047,,58785.0
+[C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C(CN1CCCC1)Oc2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,2.66,MMCSQTPDMRNXRC-UHFFFAOYSA-N,,,CHEMBL2335884,,380322.0
+[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],OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O,-0.96,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][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2,3.6,HINJNZFCMLSBCI-PKOBYXMFSA-N,,,CHEMBL319136,,57903.0
+[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2],CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,1.05,XMIYZMBRDBBHKC-OFVILXPXSA-N,,,CHEMBL2165058,,
+[C][N][Branch1][C][C][C][C][C][C][Branch1][P][O][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,1.56,WSEQXVZVJXJVFP-UHFFFAOYSA-N,2771.0,"This molecule is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.",CHEMBL549,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)[N+](=O)[O-])C1)C(C)(C)C,1.54,QAEZJDXRJBVTSY-XKGZKEIXSA-N,,,CHEMBL1950859,,
+[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][C],CCc1nc2c(N)nc3ccccc3c2n1CC(C)C,2.55,JFPWAHPXRLJZQR-UHFFFAOYSA-N,,,CHEMBL413065,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][#C][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][C][Br][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][Ring2],COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2,1.71,GFHRPONHRZBFNC-UHFFFAOYSA-N,,,CHEMBL2011931,,348494.0
+[C][C][N][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=Branch1][#Branch1][=C][C][Ring1][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N,0.27,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][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C],CCCNC(=O)c1nnc2c(cccc2c1N)c3cnccc3OC,2.83,VHGIDFXNMYWNMX-UHFFFAOYSA-N,,,CHEMBL1783280,,327712.0
+[C][C][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][Ring1][=N],CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12,0.48,ALFGDCNSEBJYSP-UHFFFAOYSA-N,4284720.0,This molecule is a member of tryptamines. It is functionally related to a serotonin.,CHEMBL1255834,,230403.0
+[C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],C1CC2(CCN1)OC(c3ccccc3)c4ccccc24,0.75,ZFJQWOMHWFYLPD-UHFFFAOYSA-N,,,CHEMBL436281,,
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Br)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,3.7,UBHVSGGXYKHEIW-UHFFFAOYSA-N,,,CHEMBL1809194,,331761.0
+[C][C][N][Branch2][Ring2][N][C][C][C][N][Branch2][Ring1][S][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@@H](c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.38,COHWEVSELQDEED-HKBQPEDESA-N,11635721.0,"cid is 11635721,compound_name is N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide,cid_paras is 11635721,Molecular_Weight is 596.8,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 11,Exact_Mass is 596.23786473,Monoisotopic_Mass is 596.23786473,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1020,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",CHEMBL211866,,129925.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][#Branch1],CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24,3.24,XJGVXQDUIWGIRW-UHFFFAOYSA-N,3964.0,This molecule is a conventional antipsychotic used in the therapy of schizophrenia. 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.,CHEMBL831,,
+[C][O][C][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(O)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-0.27,WYNFWEHUNYACRN-UHFFFAOYSA-N,,,CHEMBL2207596,,
+[C][N][N][=C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cn1ncc2C(=O)NC(=Nc12)c3ccccc3,1.61,HHFJVXPADRAPAY-UHFFFAOYSA-N,,,CHEMBL1994944,,
+[C][N][Branch1][C][C][C][C][C][N][C][C][C][C][C][C][C][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CN(C)CCCn1c2CCCCCCc2c3ccccc13,2.96,PLIGPBGDXASWPX-UHFFFAOYSA-N,21722.0,This molecule is a member of indoles.,CHEMBL126224,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,3.05,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,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1cccnc1Oc2ccccc2,1.13,FTBCRRFSFTVINJ-UHFFFAOYSA-N,,,CHEMBL1431859,,
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],N(c1ccccc1)c2ccnc(Nc3ccccc3)n2,4.06,GKFFFOLFBJUEFN-UHFFFAOYSA-N,,,CHEMBL578061,,206336.0
+[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C],CCN1CCC[C@H]1CNC(=O)c2cc(Br)cc(OC)c2OC,1.2,QAECXZXKVURFMR-LBPRGKRZSA-N,,,CHEMBL289330,,21321.0
+[C][C][Branch1][C][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],CC(O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.25,ZFJXFNJHYVVZQG-UHFFFAOYSA-N,15982019.0,"cid is 15982019,compound_name is 6-{[(1-[2-[6-(1-Hydroxyethyl)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}piperidin-4-yl)amino]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15982019,Molecular_Weight is 481.5,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 481.23251911,Monoisotopic_Mass is 481.23251911,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 748,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",CHEMBL1824029,,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][S][Ring1][#Branch1],CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24,0.54,OPIKUXLJQFYMSC-UHFFFAOYSA-N,11417954.0,"This molecule is a novel, oral compound that targets the Delta opioid receptor. Delta receptor agonists are thought to offer benefits over other approaches to the management of pain.",CHEMBL494480,,175507.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1,2.5,RGIIRDQMJISXTQ-UHFFFAOYSA-N,6538991.0,"cid is 6538991,compound_name is 2,4-Bis anilino pyrimidine deriv. 7,cid_paras is 6538991,Molecular_Weight is 413.9,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 413.1618527,Monoisotopic_Mass is 413.1618527,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 464,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",CHEMBL317629,,58543.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CC(=O)Nc1ccccc1C,1.0,BPEXTIMJLDWDTL-UHFFFAOYSA-N,8443.0,"This molecule appears as colorless crystals. Insoluble in water. (NTP, 1992)",CHEMBL1568309,,
+[Cl][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Clc1ccc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,1.83,OEBYBEDUCVHKBU-UHFFFAOYSA-N,,,CHEMBL393384,,
+[C][O][C][=C][C][=C][C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1],COc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,1.27,GJSKIXCETHIGQQ-JYVXZMADSA-N,,,CHEMBL2048868,,354984.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],COc1ccccc1CN2C(C(=O)NC3CCC(C)CC3)c4ccccc4C2=O,3.74,PCRUOXHIZNFULE-UHFFFAOYSA-N,,,CHEMBL1429296,,
+[C][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N(C)C,2.89,XGGPNQWFYUZWNO-QGZVFWFLSA-N,145732712.0,"cid is 145732712,compound_name is N,N-dimethyl-2-[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanamide,cid_paras is 145732712,Molecular_Weight is 467.5,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 467.20697307,Monoisotopic_Mass is 467.20697307,Topological_Polar_Surface_Area is 98.1,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 709.0,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",CHEMBL402011,,159709.0
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][Ring2][Ring1][=Branch2],COCCNC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,1.2,HOJQDOZZFDBKIS-UHFFFAOYSA-N,,,CHEMBL227148,,142082.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][NH1][C][=N][C][=Ring1][Branch1][C],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4[nH]cnc4C,2.87,WEBMPRYNVSZEAK-UHFFFAOYSA-N,,,CHEMBL2059868,,355893.0
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][P][Ring1][#Branch2],CCn1c2ccccc2c3cc(NC(=O)C)ccc13,3.5,GLRJFMWWBYTJKW-UHFFFAOYSA-N,249414.0,"CID is 249414,compound_name is N-(9-ethyl-9H-carbazol-3-yl)acetamide,cid_paras is 249414,Molecular_Weight is 252.31,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 252.126263138,Monoisotopic_Mass is 252.126263138,Topological_Polar_Surface_Area is 34,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 344.0,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",CHEMBL1570112,,
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCCCC4)cc3,2.56,FEPKNBFNXRIIAB-UHFFFAOYSA-N,,,CHEMBL2011895,,348458.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)cccc3n1CC(=O)O,2.15,VDGALQGVARKWPY-UHFFFAOYSA-N,,,CHEMBL1917425,,339115.0
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],Oc1cccc(c1)c2nc3ccc(O)cc3s2,3.7,ZZSNWDPLAJTAIP-UHFFFAOYSA-N,10466948.0,"cid is 10466948,compound_name is 6-Hydroxy-2-(3-hydroxy-phenyl)-benzothiazole,cid_paras is 10466948,Molecular_Weight is 243.28,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 243.03539970,Monoisotopic_Mass is 243.03539970,Topological_Polar_Surface_Area is 81.6,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 276,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",CHEMBL44326,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Branch1][O][C][C][N][Branch2][Ring2][S][C][C][C@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][C][N][C][C][C][C][C][Ring1][=Branch1][=O],CN(C)C(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,2.52,KJEKADQOLIQZIA-MUUNZHRXSA-N,10897645.0,"cid is 10897645,compound_name is 1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide,cid_paras is 10897645,Molecular_Weight is 662.6,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 661.2586456,Monoisotopic_Mass is 661.2586456,Topological_Polar_Surface_Area is 88,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 1130,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",CHEMBL341175,,
+[C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N],Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cccc1C(=O)N,1.6,MCFXYDVDYPKNHH-BWTSREIZSA-N,,,CHEMBL1224142,,228523.0
+[O-1][N+1][=Branch1][C][=O][C][O][C][Branch1][O][C][=N][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=Ring1][=N],[O-][N+](=O)c1oc(C=NN2CCOC2=O)cc1,-0.12,PLHJDBGFXBMTGZ-UHFFFAOYSA-N,3435.0,"This molecule is a nitrofuran antimicrobial agent used in the treatment of diarrhea or enteritis caused by bacteria or protozoan infections. This molecule is also active in treating typhoid fever, cholera and salmonella infections.",CHEMBL1374738,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],Cc1ccc2c(c1)c(Sc3ccc(cc3)S(=O)(=O)C)c(C)n2CC(=O)O,-0.08,KQHIXPPVIKOOLR-UHFFFAOYSA-N,,,CHEMBL1917443,,339123.0
+[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Br][=C][N][Ring1][O][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Cc1ccc(cc1S(=O)(=O)n2ccc(n2)c3c(C)nc4ccc(Br)cn34)[N+](=O)[O-],3.52,VGMSSYQSLJPZJI-UHFFFAOYSA-N,,,CHEMBL224769,,140309.0
+[O][C][Branch2][Ring2][Branch2][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][N][C][C][C][Ring2][Ring1][#C][C][C][Ring1][=Branch1],OC1(CCc2ccc(Oc3ccc(cc3)C(=O)NCc4ccncn4)cc2)CN5CCC1CC5,0.76,YROZMGJALTWTLQ-UHFFFAOYSA-N,,,CHEMBL1796300,,329344.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring2][Ring1][O][=Ring2][Ring1][Ring2],CC(C)CN1C(=O)N(C)C(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc12,4.42,GVGNJFXUYAUJRY-UHFFFAOYSA-N,24825251.0,"cid is 24825251,compound_name is 3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione,cid_paras is 24825251,Molecular_Weight is 470.6,XLogP3 is 6.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 470.13095488,Monoisotopic_Mass is 470.13095488,Topological_Polar_Surface_Area is 94.2,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 674.0,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",CHEMBL206229,,126928.0
+[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][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4,2.19,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][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2cnccc2c1,1.6,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@][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@](N)(Cc1ccccc1)c2ccccc2,1.7,JINQHBRSXWQJAZ-HNNXBMFYSA-N,12321786.0,"cid is 12321786,compound_name is (2S)-1,2-diphenylpropan-2-amine,cid_paras is 12321786,Molecular_Weight is 211.30,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 211.136099547,Monoisotopic_Mass is 211.136099547,Topological_Polar_Surface_Area is 26,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 202,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",CHEMBL447983,,179837.0
+[Cl][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][=Branch1][O][=N][C][=Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][=C][C@@H1][C][C][C][N][Ring1][Branch1],Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4,2.01,JJWLXRKVUJDJKG-VIFPVBQESA-N,135564632.0,This molecule has been investigated for the treatment of Refractory Hematologic Cancer.,CHEMBL2030402,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C1)S(=O)(=O)Cc2ccccc2)C(C)(C)C,0.78,SZUDGASAKVXRDH-YTQUADARSA-N,,,CHEMBL1950847,,
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(=O)N5CCOCC5,3.4,XLQYDTARIGTHOY-UHFFFAOYSA-N,,,CHEMBL1809055,,331677.0
+[O][=C][Branch1][O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],O=C(NCCN1CCCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,2.39,LTZRVNRMZXWRRI-UHFFFAOYSA-N,,,CHEMBL2335880,,380318.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][P][=N][C][=C][Ring2][Ring1][Branch2][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F,2.41,SEKBBOWCTFTKRL-UHFFFAOYSA-N,11669987.0,"cid is 11669987,compound_name is 2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide,cid_paras is 11669987,Molecular_Weight is 469.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 469.24016490,Monoisotopic_Mass is 469.24016490,Topological_Polar_Surface_Area is 88,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 678,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",CHEMBL509406,,170888.0
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring1][P],Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(Cl)c2,1.8,KAGHJGHSKOXHFD-HDJSIYSDSA-N,,,CHEMBL2178943,,367095.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][C][=C][Ring2][Ring1][#Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCCN(C)CC4)ncc2F,2.02,ZJJZCHNTRMUXMT-UHFFFAOYSA-N,,,CHEMBL462192,,170557.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,3.12,GGZXPLBOHPDZIZ-SECBINFHSA-N,11857680.0,"cid is 11857680,compound_name is (2R)-2-[[2-Amino-5-[(phenylmethyl)thio]thiazolo[4,5-d]pyrimidin-7-yl]amino]-1-propanol,cid_paras is 11857680,Molecular_Weight is 347.5,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 347.08745253,Monoisotopic_Mass is 347.08745253,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 372,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",CHEMBL271013,,165541.0
+[O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,3.4,GQNUYOCQSJEZFY-UHFFFAOYSA-N,,,CHEMBL327151,,69613.0
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][F],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)F,2.85,XBLVKULFUQTLPO-GFCCVEGCSA-N,,,CHEMBL2086694,,
+[C][C][N][Branch2][Ring2][P][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C(C)(C)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.98,QKNIXSWGUKMPBD-UHFFFAOYSA-N,,,CHEMBL370552,,120173.0
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN4CCOCC4,3.4,JNAHSSCHKKAPHI-UHFFFAOYSA-N,,,CHEMBL24137,,11198.0
+[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][N][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][S][Cl],Cc1c(Cl)ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4cccc(c4)S(=O)(=O)C)c1Cl,3.33,ATPAZLJUTRYFNR-UHFFFAOYSA-N,,,CHEMBL2171021,,365590.0
+[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][C],CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C,3.82,VXQCHYKNUUPNIX-UHFFFAOYSA-N,,,CHEMBL192307,,
+[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,0.54,GIYAQDDTCWHPPL-UHFFFAOYSA-N,2446.0,This molecule is a member of benzamides.,CHEMBL399510,,
+[O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=C][Ring2][Ring1][=Branch1],OC(=O)Cc1ccc(cc1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,1.5,VJNHSQUDOVDULC-UHFFFAOYSA-N,,,CHEMBL2036743,,353085.0
+[O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C],O=S(=O)(N1CCCC1)c2ccccc2c3ccc(CNC4CCOCC4)cc3,1.4,AMGGGGVJXRPRNC-UHFFFAOYSA-N,,,CHEMBL1818328,,332602.0
+[C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][O],Cc1ccc(NC(=O)C=C)cc1,2.25,CNXASKVINSMOTB-UHFFFAOYSA-N,,,CHEMBL2086478,,357846.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N],COc1cc(F)ccc1c2cncc(CNC3CCCC3)c2,2.29,CKMRXGUDSNAKMN-UHFFFAOYSA-N,,,CHEMBL1779003,,326765.0
+[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)c2cc(O)cc(O)c2,-0.06,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@@H1][Branch2][Ring2][#C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O],C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)CCO,3.85,RHKOFLSVENLYDP-LJQANCHMSA-N,11591222.0,"cid is 11591222,compound_name is (2R)-N-(2-Hydroxyethyl)-N-methyl-2-{[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-5-yl]oxy}propanamide,cid_paras is 11591222,Molecular_Weight is 487.5,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 487.22195442,Monoisotopic_Mass is 487.22195442,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 699,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",CHEMBL257478,,165772.0
+[C][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],COc1cc(ccc1N)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,3.12,GPRHHSZIXIDKDN-OAHLLOKOSA-N,,,CHEMBL2208427,,370607.0
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][#C][O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S],CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCN(C)CC4)cc3,2.91,BFGUPTUEOURPQN-UHFFFAOYSA-N,,,CHEMBL2011918,,348481.0
+[C][O][C][=C][C][=N][C][=Branch1][#C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4,1.9,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,,
+[C][C][=C][Branch1][#C][S][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1c(sc2ncnc(O)c12)C(=O)Nc3ccccc3,2.13,DYQDEFDGNZGSGE-UHFFFAOYSA-N,,,CHEMBL1478592,,281134.0
+[C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2],COCC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c(c3)c4oc5ccccc5n4,3.4,AFCJQVSLDHWRJB-UHFFFAOYSA-N,,,CHEMBL1199945,,
+[C][C][C][C][=Branch1][C][=O][C][Branch2][Ring2][S][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc3cncn3C)c4ccccc4,2.51,GULVVTHHUIIMRL-WUFINQPMSA-N,,,CHEMBL14642,,4864.0
+[C][C][N][Branch2][Branch1][Branch1][C][C][C][N][Branch2][Ring2][=Branch2][C][C][C@H1][Branch2][Ring1][O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)CC(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.8,MELLPTHIQUBYAE-LJAQVGFWSA-N,,,CHEMBL1951899,,344935.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#Branch1],CCN1C(=O)C=Cc2cc(COc3cc(F)cc(c3)C4(CCOCC4)OC)ccc12,3.89,ZROVOGSXAWNIQB-UHFFFAOYSA-N,,,CHEMBL459236,,174139.0
+[C][C][=Branch1][C][=O][O][C][C][N][C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc4c(N)ncnc14,3.16,UCNLSDVXQXTUPU-UHFFFAOYSA-N,11850698.0,"cid is 11850698,compound_name is Acetic acid 2-[6-amino-8-(7-chloro-benzothiazol-2-ylsulfanyl)-purin-9-yl]-ethyl ester,cid_paras is 11850698,Molecular_Weight is 420.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 420.0229937,Monoisotopic_Mass is 420.0229937,Topological_Polar_Surface_Area is 162,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 549,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",CHEMBL448474,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][C][C@@H1][Branch1][Ring2][C][Ring1][Ring2][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][N][=N][C][=C][N][Ring2][Ring1][#Branch2][Ring1][#Branch1],CN1CCN(CC1)[C@@H]2C[C@@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7c(N)nccn37,3.2,PDJARQSWGDDFHH-PSWAGMNNSA-N,16214946.0,"This molecule is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound.",CHEMBL249295,,154671.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][F][=C][Ring1][#Branch2][=N][Ring1][P],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N)c(F)c3)n2,2.8,BPYCWQSOZDKONE-UHFFFAOYSA-N,,,CHEMBL455427,,170881.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][C][=O][O][Ring1][=Branch1][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F,1.65,DAQNJIAUGLWOSD-UHFFFAOYSA-N,,,CHEMBL2059378,,
+[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][=C][Ring1][=Branch1],CN(C)CCCN1c2ccccc2Sc3ccccc13,2.56,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][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][S][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2],Cc1cc(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,2.53,MOHMWXTYADLKCG-VWLOTQADSA-N,,,CHEMBL2158780,,363384.0
+[N][C][=N][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O],Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCN(CC5)C(=O)CO,3.2,NDORSVMGFMNKSU-UHFFFAOYSA-N,,,CHEMBL1200147,,
+[C][C][C][=C][C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=N],CCc1cc(OCc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5CCCCc5n1,1.7,AWZMTWHHQXOWQR-UHFFFAOYSA-N,,,CHEMBL418226,,15710.0
+[C][C@@H1][C][N][Branch2][Ring2][#Branch1][C][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=C][C][=Branch1][O][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#C],C[C@@H]1CN(Cc2oc(nn2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)C[C@H](C)O1,4.01,XIVPHQUBCBYMGT-GASCZTMLSA-N,,,CHEMBL2216839,,
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][P][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Nc1sc(cc1C(=O)N2CCOCC2)c3ccccc3,2.24,OMPYMTGVUYFNCS-UHFFFAOYSA-N,,,CHEMBL507177,,
+[O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCCCN1CCCCC1)C(c2ccccc2)c3ccccc3,1.33,CBJQMOXBEKRTCU-UHFFFAOYSA-N,9048976.0,"cid is 9048976,compound_name is 2,2-diphenyl-N-[3-(piperidin-1-yl)propyl]acetamide,cid_paras is 9048976,Molecular_Weight is 336.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 7,Exact_Mass is 336.220163521,Monoisotopic_Mass is 336.220163521,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 362,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",CHEMBL290663,,18142.0
+[N][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=N][N][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][#N],Nc1c(Nc2ccccc2)nc(nc1N3CCOCC3)C#N,2.72,YJHCNGVGYSBWMS-UHFFFAOYSA-N,,,CHEMBL471578,,173423.0
+[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][N][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(N2CCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,2.7,PSAOLCBZHAWXPR-UHFFFAOYSA-N,23533322.0,"cid is 23533322,compound_name is 6-Methoxy-8-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid (4-morpholin-4-ylphenyl)amide,cid_paras is 23533322,Molecular_Weight is 477.6,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 477.23760449,Monoisotopic_Mass is 477.23760449,Topological_Polar_Surface_Area is 86.4,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 785.0,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",CHEMBL224399,,140386.0
+[O][=C][Branch1][#Branch2][N][C][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][NH1][C][Branch2][Ring1][P][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],O=C(NCc1occc1)c2ccc3[nH]c(COc4ccc(cc4)C56CC7CC(CC(C7)C5)C6)nc3c2,4.0,VPQHHUIIBGAYIZ-UHFFFAOYSA-N,,,CHEMBL2207805,,370456.0
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2,2.43,HKWYRLYHYBFHLL-UHFFFAOYSA-N,,,CHEMBL1831214,,335396.0
+[C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3cccc(NC(=O)C)c3)C(=O)C(F)(F)F,2.43,FZZUHPRSTQGLKU-UHFFFAOYSA-N,10416037.0,"cid is 10416037,compound_name is 2-[3-(3-Acetylamino-benzenesulfonylamino)-2-oxo-6-phenyl-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10416037,Molecular_Weight is 592.6,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 10,Exact_Mass is 592.16034025,Monoisotopic_Mass is 592.16034025,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1190,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",CHEMBL114868,,66326.0
+[C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][N][C][=N+1][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch2],CCN(c1ccccc1)c2cc(NC)[n+](C)c(C)n2,-0.91,JABSKGQQWUDVRU-UHFFFAOYSA-O,3938007.0,This molecule is a tertiary amino compound and an aromatic amine.,CHEMBL1314022,,
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ncccc3C(=O)N2Cc4ccccc4,-0.04,HOVNDQICBBHRRQ-UHFFFAOYSA-N,,,CHEMBL1829428,,334748.0
+[N][C][=N][C][=N][C][O][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][N][=Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2],Nc1ncnc2OCCN(C(=O)c12)c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,-0.5,GEVVQZHMFVFGLN-HDJSIYSDSA-N,46926360.0,This molecule is under investigation in clinical trial NCT01146327 (A Multiple Dose Study Of This molecule In Healthy Overweight Or Obese Subjects).,CHEMBL1835919,,
+[C][C][=C][N][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring2][Ring1][C][O][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],Cc1cnc(Oc2ccc(cc2)n3ccnc3)nc1Oc4ccc5OCOc5c4,3.56,WUDOWDUJLISJRD-UHFFFAOYSA-N,,,CHEMBL244184,,144012.0
+[C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Ring1][=N][N][=N][Ring2][Ring1][=Branch1],Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1,2.3,JEBOJMQHVUEKBE-UHFFFAOYSA-N,,,CHEMBL489514,,
+[C][C@@][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C],C[C@@](CCc1ccc(cc1)c2ccc(Cl)cc2)(C(=O)NO)S(=O)(=O)C,2.4,HRELUEGGLLSMRX-GOSISDBHSA-N,,,CHEMBL1956129,,
+[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][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2],CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1,-0.49,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][Branch1][N][C][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccc(cc3)C#N,1.79,JVNRROFQJZEMSB-RTBURBONSA-N,,,CHEMBL2171989,,365872.0
+[N][C][=C][C][=C][N][=C][Branch1][Branch2][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1ccc2nc(sc2c1)c3ccc(O)cc3,3.1,YEVCXKRHVCSALM-UHFFFAOYSA-N,,,CHEMBL1337984,,245141.0
+[C][O][C][C][C][Branch2][Ring1][#C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1],COCCC(Oc1ncnc2c1cnn2c3ccccc3C(F)(F)F)C(=O)Nc4ccc(C)cn4,3.5,AMHDUOXZVAFCJB-UHFFFAOYSA-N,,,CHEMBL2206788,,370005.0
+[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4cccc5cccnc45,2.65,RPCMOTUUQRMVOJ-UHFFFAOYSA-N,,,CHEMBL1946027,,343755.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=C],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CC5CC5C4)nc23,1.66,KHZHERABNDMDHB-ZKRAGAKJSA-N,,,CHEMBL1807852,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=N][N][C][C][C][C][Ring1][Branch1][=C][Ring1][Branch2][C][=C][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N],Cc1cccc(n1)c2nn3CCCc3c2c4ccnc5ccc(cc45)C(=O)N,1.71,IVRXNBXKWIJUQB-UHFFFAOYSA-N,10090485.0,"This molecule is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrrolopyrazole, a member of methylpyridines, an aromatic amide and a monocarboxylic acid amide.",CHEMBL2364611,,
+[C][C][=C][Branch2][Ring1][#C][O][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,3.42,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][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring1][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3,0.69,DIYQHXAHSSLPHW-UHFFFAOYSA-N,,,CHEMBL1916260,,
+[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,2.99,NPKHWEBWIFDKHH-NSHDSACASA-N,,,CHEMBL383235,,123704.0
+[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][N],Nc1nc(N)c2cc(Br)ccc2n1,1.78,UECFPEVPPFMFOS-UHFFFAOYSA-N,,,CHEMBL6549,,518.0
+[C][C][C][=Branch1][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],CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0.02,AVOLMBLBETYQHX-UHFFFAOYSA-N,3278.0,"This molecule is a white solid. (NTP, 1992)",CHEMBL456,,
+[O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][P][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(c4ccccc4)c5ccncc5,1.1,DYLOIAAJAFNBQY-UHFFFAOYSA-N,,,CHEMBL1180254,,
+[C][S][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1,3.76,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@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][N][=C][Ring1][S][Ring1][=N],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CCOC4)nc23,-0.06,FQWQSWSGNVKUCC-XSMYZTMCSA-N,,,CHEMBL1933588,,
+[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][C][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(Nc2cc(Nc3c(Cl)ccc4OCOc34)ncn2)cc(OC)c1OC,3.07,FPAJVRNSPYYJKR-UHFFFAOYSA-N,,,CHEMBL253741,,160054.0
+[C][C][=C][N][Branch2][Ring2][Ring2][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O],CC1=CN(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C(=O)NC1=O,3.38,GICHQYPJZXPCMX-UHFFFAOYSA-N,,,CHEMBL2179290,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][=C][Ring1][#Branch1][F][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O],CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O,0.67,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][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][Ring2][Ring1][=Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CC[C@H](C4)NC(=O)C)ncc2F,3.3,ZRFCQRSEYXJXCA-GOSISDBHSA-N,,,CHEMBL476578,,
+[C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.22,VDQATBOWGVKJCS-SIKLNZKXSA-N,,,CHEMBL2179271,,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][=N][Ring1][#C],COc1ccc(cc1OC)c2csc(NC(=O)c3c(C)onc3C)n2,3.16,VXUJQVGJLBTNFK-UHFFFAOYSA-N,4800713.0,"cid is 4800713,compound_name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide,cid_paras is 4800713,Molecular_Weight is 359.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 359.09397721,Monoisotopic_Mass is 359.09397721,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 469,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",CHEMBL2144380,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2ccccc2)N3CCOCC3,1.94,ATWTWEBSSHJSEC-UHFFFAOYSA-N,,,CHEMBL2030440,,351715.0
+[C][N][Branch2][Ring1][=C][C@@H1][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C@@H1][Ring1][P][F][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CN([C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.2,BKCLNIGTOQSNPO-AZUAARDMSA-N,,,CHEMBL2010853,,348066.0
+[C][C][Branch1][C][C][N][C][C][N][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CC(C)N1CCN[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,1.92,JLIQXCXVUXMOQX-INIZCTEOSA-N,,,CHEMBL2036777,,353118.0
+[C][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=N][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,2.69,LRVWWMYFXPCSOS-UHFFFAOYSA-N,10357919.0,"cid is 10357919,compound_name is 2-(1-Methyl-4-phenyl-1H-imidazol-5-yl)[1,3]thiazolo[5,4-d]pyrimidin-7-amine,cid_paras is 10357919,Molecular_Weight is 308.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 308.08441558,Monoisotopic_Mass is 308.08441558,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 390,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",CHEMBL1076330,,214426.0
+[C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,1.28,ARQPPPCSTGSCQR-UHFFFAOYSA-N,,,CHEMBL214849,,135026.0
+[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch2][N][C@@H1][Branch2][Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][#N],CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NCC#N,3.24,VYFDSJLOCIGIKP-SFTDATJTSA-N,,,CHEMBL437501,,126709.0
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N,2.3,XAWOJZLTWLRVIH-UHFFFAOYSA-N,,,CHEMBL181913,,108347.0
+[C][C@@H1][C][N][Branch2][Ring2][=Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,3.6,LMLPLWPZYOTASZ-MRXNPFEDSA-N,,,CHEMBL2086660,,357935.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cn[nH]c4,2.13,GFYGOPHFJJDPOL-UHFFFAOYSA-N,,,CHEMBL1223528,,228300.0
+[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,-0.15,BPTWIXQUGNKCHT-FQEVSTJZSA-N,,,CHEMBL2030807,,
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3nccnc3C(=O)N2Cc4ccccc4,-0.14,ULLIDGFWOISZCL-UHFFFAOYSA-N,,,CHEMBL1829429,,334749.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,2.15,BRTWNDKWSTYBKB-UHFFFAOYSA-N,,,CHEMBL11032,,3207.0
+[O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],OC(=O)CCn1c2ccccc2c3ccccc13,0.6,ZAJJJOMMWPVJMH-UHFFFAOYSA-N,,,CHEMBL184817,,109665.0
+[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CSc1ncccc1C(=O)NCCc2ccc(Cl)cc2,3.31,TVYFMVIQPQWQOZ-UHFFFAOYSA-N,2117002.0,"CID is 2117002,compound_name is N-[2-(4-chlorophenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide,cid_paras is 2117002,Molecular_Weight is 306.8,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 306.059362,Monoisotopic_Mass is 306.059362,Topological_Polar_Surface_Area is 67.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 308.0,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",CHEMBL1388277,,
+[C][O][C][=N][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C],COc1nc(Cl)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C,1.74,ZEICTPGVQAZONR-UHFFFAOYSA-N,10475644.0,"cid is 10475644,compound_name is N-(5-chloro-3-methoxypyrazin-2-yl)-5-(dimethylamino)naphthalene-1-sulfonamide,cid_paras is 10475644,Molecular_Weight is 392.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 392.0709893,Monoisotopic_Mass is 392.0709893,Topological_Polar_Surface_Area is 92.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 571,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",CHEMBL6412,,184.0
+[O][C@@H1][Branch2][Ring1][N][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCCCc2ccccc2)c1)c3ccc(O)c4NC(=O)Sc34,1.11,GVJALQHQZPOADA-DEOSSOPVSA-N,,,CHEMBL1945037,,343330.0
+[C][C][C][N][Branch2][Ring1][C][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],CCCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,2.74,JMHOITCKDLKXGN-UHFFFAOYSA-N,,,CHEMBL110940,,
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13,3.53,KHTUORKUWBDRBX-SSDOTTSWSA-N,11858154.0,"cid is 11858154,compound_name is 5-[[(3-Chloro-2-fluorophenyl)methyl]thio]-7-[[(1R)-2-hydroxy-1-methylethyl]amino]thiazolo[4,5-d]pyrimidin-2(3H)-one,cid_paras is 11858154,Molecular_Weight is 400.9,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 400.0230739,Monoisotopic_Mass is 400.0230739,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 481,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",CHEMBL403225,,165542.0
+[C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1CC(CCN1)c2ccccc2,0.54,UTBULQCHEUWJNV-UHFFFAOYSA-N,,,CHEMBL20969,,7950.0
+[N][C][=C][C][=C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Branch2],Nc1cccc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)C#N)n1,2.2,ZESFDAKNYJQYKO-UHFFFAOYSA-N,,,CHEMBL495841,,185416.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C],CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,3.1,FVSFZNKZAWLBHE-UHFFFAOYSA-N,,,CHEMBL180155,,108351.0
+[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1],COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCC5,1.62,ULKTVLPBTPXRFB-UHFFFAOYSA-N,,,CHEMBL385723,,134683.0
+[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],CN(C)CCOc1ccccc1Cc2ccccc2,2.53,IZRPKIZLIFYYKR-UHFFFAOYSA-N,7077.0,This molecule is a first generation antihistamine that is used for symptoms of the common cold and as a short acting sedative. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL186720,,
+[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,-1.33,VACCAVUAMIDAGB-UHFFFAOYSA-N,5328.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL1191,,
+[C][C][=C][NH1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][N][=C][Branch1][P][N][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][#N][N][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl,3.86,AQGNHMOJWBZFQQ-UHFFFAOYSA-N,9956119.0,"This molecule is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a dichlorobenzene, an aminopyrimidine, an aminopyridine, a cyanopyridine, a secondary amino compound and a diamine.",CHEMBL412142,,162013.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][NH1][C][=N][Ring1][Branch1],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4c[nH]cn4,2.81,VMANFLQBPGTNHR-UHFFFAOYSA-N,,,CHEMBL2059860,,355885.0
+[O][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c3ccc4ccccc4c3,3.23,MMOUXLMPQFMDRD-JOCHJYFZSA-N,,,CHEMBL261713,,
+[C][O][C][=C][C][Branch1][=N][\C][=C][\S][C][=Branch1][C][=O][N][C][/-Ring1][=Branch1][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O],COc1cc(\C=C/2\SC(=O)NC2=O)cc(OC)c1O,0.74,ZCHBFHCAGSBARE-WEVVVXLNSA-N,,,CHEMBL231450,,142693.0
+[N][C][=Branch1][C][=O][C][S][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][N][C][C][=C][S][C][=Ring1][Branch1],NC(=O)c1sc(cc1N)c2ccsc2,2.23,BMUACLADCKCNKZ-UHFFFAOYSA-N,2807869.0,This molecule is a ring assembly and a member of thiophenes.,CHEMBL193093,,115038.0
+[C][C][Branch1][C][C][C][N][C][=N][C][=Branch1][P][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][#N],CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N,2.79,LADNPCFYVROVIW-UHFFFAOYSA-N,,,CHEMBL450061,,173451.0
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc(CO)cc4,2.86,UFXPFOWBHCRZEX-UHFFFAOYSA-N,,,CHEMBL1223456,,228272.0
+[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccc(cc1F)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,2.84,WTSZLZHUXCBOEB-UHFFFAOYSA-N,,,CHEMBL1209656,,
+[C][C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][Ring2][Ring1][C][F],CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N)cc1F,2.87,QUHARGDBJJUOEB-UHFFFAOYSA-N,,,CHEMBL2178284,,366810.0
+[Cl][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][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][Cl],Clc1ccc(OC2CCN(CC2)C3CCN(CC3)S(=O)(=O)NC(=O)c4ccccc4)cc1Cl,2.14,SDPQHMHFTWVGGO-UHFFFAOYSA-N,,,CHEMBL2171015,,365584.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)C(F)(F)F,3.07,DQKTXPJNUGHTLY-UHFFFAOYSA-N,,,CHEMBL339851,,79032.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],C[C@H](CO)N1C=Cc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2C1=O,3.49,XHTRUFHCZQQMOM-GFCCVEGCSA-N,,,CHEMBL550436,,
+[C][O][C][=C][C][=C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2COC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.5,OMHYWQXDTNWHST-UHFFFAOYSA-N,15982151.0,"cid is 15982151,compound_name is 6-[({1-[2-(7-Methoxy-2-oxo-2H-3,1-benzoxazin-1(4H)-yl)ethyl]piperidin-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15982151,Molecular_Weight is 467.5,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 467.21686904,Monoisotopic_Mass is 467.21686904,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 718,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",CHEMBL1916538,,338831.0
+[N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1ncnc2ccccc12,1.26,DRYRBWIFRVMRPV-UHFFFAOYSA-N,,,CHEMBL266128,,534.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=Branch1][Branch2][=C][N][=C][Ring1][=Branch1][O][C][C][=N][N][C][=Branch1][C][=O][O][Ring1][=Branch1][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cc(cnc3OC)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F,2.91,OTNMRRPSGWSTAE-UHFFFAOYSA-N,,,CHEMBL2059380,,355773.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][NH1][C][Branch1][C][N][=N][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3[nH]c(N)nc13,3.22,VNGOAGLZSGVQHX-SSDOTTSWSA-N,,,CHEMBL257006,,165417.0
+[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][S][Ring1][=Branch2],CCN(CC)CCn1c2ccccc2c3cnc(N)c(C#N)c13,2.7,YEVMYZBKILWGFV-UHFFFAOYSA-N,,,CHEMBL1573309,,305282.0
+[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3,-1.29,ZTVIKZXZYLEVOL-MCOXGKPRSA-N,,,CHEMBL1618018,,
+[C][C@H1][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],C[C@H](N)COc1c(C)cccc1C,0.6,VLPIATFUUWWMKC-JTQLQIEISA-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.",CHEMBL146855,,90045.0
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C(=O)O)c1ccc2oc(nc2c1)c3ccc(Cl)cc3,1.3,MITFXPHMIHQXPI-UHFFFAOYSA-N,39941.0,"This molecule is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group. It was used as a non-steroidal anti-inflammatory drug until 1982 when it was withdrawn from the market due to adverse side-effects including liver necrosis, photosensitivity, and carcinogenicity in animals. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antipyretic, a non-narcotic analgesic, a protein kinase C agonist, a hepatotoxic agent, an antipsoriatic and a nephrotoxin. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to a propionic acid.",CHEMBL340978,,
+[C][N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],Cn1c(CN2CCC(CC2)c3ccccc3)nc4ccccc14,3.6,JSJOIAGWCLDVRP-UHFFFAOYSA-N,24815434.0,"cid is 24815434,compound_name is 1-methyl-2-((4-phenylpiperidin-1-yl)methyl)-1H-benzo[d]imidazole,cid_paras is 24815434,Molecular_Weight is 305.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 305.189197746,Monoisotopic_Mass is 305.189197746,Topological_Polar_Surface_Area is 21.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 371.0,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",CHEMBL593196,,207150.0
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch2][Ring1][P][\C][=C][/S][C][=Branch1][C][=S][N][Branch2][Ring1][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][\-Ring1][P][=O][C][=N][Ring2][Ring1][=Branch2],COc1cccc(c1OC)c2ccc(\C=C\3/SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2,1.5,JQTVGMOPYOBVAL-ALFKQNEGSA-N,,,CHEMBL605114,,208765.0
+[C][C][=C][N][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring2][Cl],Cc1cnc([nH]1)c2cc(NC(=O)c3ccc(nc3C)C(F)(F)F)ccc2Cl,3.3,VBFXGGOZUGJMHQ-UHFFFAOYSA-N,,,CHEMBL572016,,203848.0
+[N][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,3.29,APQGKYMFIGMIAV-UHFFFAOYSA-N,,,CHEMBL134194,,
+[N][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][#N][N][C][C][C][C][Ring1][Branch1],Nc1c(nc(nc1N2CCOCC2)C#N)N3CCCC3,2.25,LFLMADLDKPWBJX-UHFFFAOYSA-N,,,CHEMBL470916,,173456.0
+[C][O][C][C][N][C][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C],COCCNCc1cncc(n1)c2ccc(F)cc2OC,1.61,HLJWDAFEAVLAAZ-UHFFFAOYSA-N,,,CHEMBL1778868,,326690.0
+[C][C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][#C],CCN1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,1.14,ZRGXLBUGKXOXHB-UHFFFAOYSA-N,11619076.0,"cid is 11619076,compound_name is n-(2-Aminophenyl)-4-{3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide,cid_paras is 11619076,Molecular_Weight is 440.5,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 440.23245954,Monoisotopic_Mass is 440.23245954,Topological_Polar_Surface_Area is 98.3,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 676,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",CHEMBL256985,,160040.0
+[C][S][C][=N][C][Branch1][C][N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CSc1nc(N)nc(n1)c2ccccc2,2.98,WXNISKFTJGYTJO-UHFFFAOYSA-N,12318923.0,"cid is 12318923,compound_name is 4-(Methylsulfanyl)-6-phenyl-1,3,5-triazin-2-amine,cid_paras is 12318923,Molecular_Weight is 218.28,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 218.06261751,Monoisotopic_Mass is 218.06261751,Topological_Polar_Surface_Area is 90,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 196,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",CHEMBL561426,,197288.0
+[O][=C][N][=C][C][=Branch1][=Branch1][=C][Ring1][Branch1][C][#N][C][=C][C][=C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][=C][C][=C][C][Ring2][Ring1][Ring2][=C][Ring1][S][Ring1][=Branch1],O=C1N=C2C(=C1C#N)c3ccc(N4CCSCC4)c5cccc2c35,3.22,BRPRPURMGRJSHP-UHFFFAOYSA-N,11500877.0,"cid is 11500877,compound_name is 8-oxo-3-thiomorpholino-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile,cid_paras is 11500877,Molecular_Weight is 331.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 331.07793322,Monoisotopic_Mass is 331.07793322,Topological_Polar_Surface_Area is 81.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 697,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",CHEMBL595134,,207391.0
+[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1=C(C(=O)c2ccc(O)cc2O1)c3ccccc3,2.95,BBCDTCKKROIGAB-UHFFFAOYSA-N,5380976.0,This molecule is a member of isoflavones.,CHEMBL489340,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C],COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC(C)C,3.77,MVMSIAOIXGSGIK-UHFFFAOYSA-N,,,CHEMBL1783275,,327707.0
+[O][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Oc1c2ncc3ccccc3c2nn1c4ccc(Cl)cc4,1.52,UVBRRAVEYHFYAJ-UHFFFAOYSA-N,,,CHEMBL445565,,
+[C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CC(NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,3.1,FSHWAYWSRSSJNF-UHFFFAOYSA-N,24737670.0,"cid is 24737670,compound_name is N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide,cid_paras is 24737670,Molecular_Weight is 383.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 383.17461031,Monoisotopic_Mass is 383.17461031,Topological_Polar_Surface_Area is 79.8,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 529.0,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",CHEMBL2335895,,380333.0
+[C][C][N][Branch2][Ring2][#C][C][C][C][N][Branch2][Ring2][Ring1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@@H](c2ccc(F)cc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.88,HEQNNPHUJZSSCR-HKBQPEDESA-N,,,CHEMBL380005,,129953.0
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=Ring1][N],O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3,2.9,RSFJMISTKPRTLU-UHFFFAOYSA-N,11703345.0,"cid is 11703345,compound_name is n-[6-(4-Morpholinyl)-3-pyridinyl]-5-(phenylamino)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11703345,Molecular_Weight is 366.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 366.14403846,Monoisotopic_Mass is 366.14403846,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 484,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",CHEMBL2036587,,353003.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=Branch1][Branch2][=N][C][=Ring1][Branch1][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1],CC1(C)CNC(=O)c2sc(nc2C1)N3CCOCC3,1.29,AGBPAAIJQBXSJG-UHFFFAOYSA-N,624590.0,"CID is 624590,compound_name is 7,7-Dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydro-thiazolo[5,4-c]azepin-4-one,cid_paras is 624590,Molecular_Weight is 281.38,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 281.11979803,Monoisotopic_Mass is 281.11979803,Topological_Polar_Surface_Area is 82.7,""Unit"":""Ų"",Heavy_Atom_Count is 19,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",CHEMBL1381989,,
+[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][N][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O],C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,2.98,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,,
+[Cl][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],Clc1ccc2OCOc2c1Nc3ccnc(Nc4cc(cc(c4)N5CCOCC5)N6CCOCC6)n3,3.25,IVXGFXACZQBKSB-UHFFFAOYSA-N,,,CHEMBL468970,,183530.0
+[C][C][Branch1][C][C][C][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=N][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],CC(C)Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,3.72,YDDKBUNHUCXGEM-UHFFFAOYSA-N,,,CHEMBL1079590,,214454.0
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3,1.27,UXZRCIBKIDILEF-LBPRGKRZSA-N,,,CHEMBL487273,,168650.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3OC,1.0,MVXHVHQGOPGRBP-UHFFFAOYSA-N,10809678.0,"cid is 10809678,compound_name is N,N-Diethyl-4-[(2-methoxy-phenyl)-piperidin-4-ylidene-methyl]-benzamide,cid_paras is 10809678,Molecular_Weight is 378.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 378.230728204,Monoisotopic_Mass is 378.230728204,Topological_Polar_Surface_Area is 41.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,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 1,Compound_Is_Canonicalized is Yes",CHEMBL278078,,8962.0
+[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][C][Cl][N][=C][Branch1][C][N][N][=C][Ring1][O][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C],COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C,1.67,QULDDKSCVCJTPV-UHFFFAOYSA-N,16736529.0,"This molecule is a member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of pyridines, a member of 2-aminopurines, an organochlorine compound and an aromatic ether.",CHEMBL467399,,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][Br],CC(C)(C(=O)N)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,2.32,ZNSULAZTNWFKEW-UHFFFAOYSA-N,,,CHEMBL573108,,200275.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N(C)[C@H]2CCCN(CCc3ccccc3)C2,2.34,RWKIHDWZCLNFLG-OYDLWJJNSA-N,,,CHEMBL1950843,,
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4,2.29,PKZCGWBROCHAKF-UHFFFAOYSA-N,,,CHEMBL1223458,,228274.0
+[C][O][C][=C][C][C][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][S][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2CC[C@H](NC(=O)C)c3cc(O)ccc3c2c(OC)c1OC,1.81,WJJZQSCOTJYYSP-INIZCTEOSA-N,,,CHEMBL486504,,
+[N][C][=N][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][=N][Cl],Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl,3.26,CJXUHPRULWSPBE-UHFFFAOYSA-N,11626920.0,"cid is 11626920,compound_name is N-(6-amino-5-chloropyridin-3-yl)-2-chloro-5-(3-(trifluoromethyl)benzamido)benzamide,cid_paras is 11626920,Molecular_Weight is 469.2,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 468.0367655,Monoisotopic_Mass is 468.0367655,Topological_Polar_Surface_Area is 97.1,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 654,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",CHEMBL475817,,178359.0
+[C][C][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C],CCCCNc1ccc(cc1)C(=O)OCCN(C)C,2.11,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][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)C2=NCCN2,0.48,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@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring2][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccnc2)c3ccc(F)cc3)C(C)(C)C,0.4,WJHDCBQZDWBYKV-HNNXBMFYSA-N,,,CHEMBL1916287,,
+[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O],Cc1c(Oc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O,-0.98,YYXNJDGFOGUERM-UHFFFAOYSA-N,11611215.0,"cid is 11611215,compound_name is 3-(4-Chlorophenoxy)-2-methyl-4-[(methylsulfonyl)amino]-1H-indole-1-acetic acid,cid_paras is 11611215,Molecular_Weight is 408.9,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 408.0546705,Monoisotopic_Mass is 408.0546705,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 632,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",CHEMBL1917456,,
+[C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],c1ccc(nc1)c2n[nH]c(n2)c3ccncc3,1.48,WOFXUCJTFGKKIF-UHFFFAOYSA-N,2803172.0,This molecule is a member of triazoles.,CHEMBL1078979,,
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,1.81,KNGIOGDQNGEKIC-UHFFFAOYSA-N,,,CHEMBL1829246,,334627.0
+[C][C@H1][Branch2][Ring2][Branch2][C][O][C][=C][N][N][=C][N][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][F][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N],C[C@H](COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OC(=O)[C@H](C)N,3.19,LTEJRLHKIYCEOX-OCCSQVGLSA-N,11154925.0,This molecule has been investigated for the treatment of Colorectal Cancer.,CHEMBL270995,,
+[F][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=N][N][=C][Branch1][#Branch1][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch2],Fc1ccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)cc1,3.46,BXAAFXBATHNFJC-UHFFFAOYSA-N,,,CHEMBL2346968,,381542.0
+[O][C][=C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Ring1][Branch2],Oc1c2C(=O)NNC(=O)c2nc3cc(Cl)cc(Cl)c13,0.89,ZHKXUMGWWSETDH-UHFFFAOYSA-N,,,CHEMBL131842,,78413.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3cccc(c3)C(F)(F)F,1.9,PNKQYVNKYVDKMJ-UHFFFAOYSA-N,,,CHEMBL339898,,76113.0
+[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,2.7,VAIPHPAXOJKZMG-JGVFFNPUSA-N,,,CHEMBL472151,,
+[C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C],COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,-0.69,YREYEVIYCVEVJK-UHFFFAOYSA-N,5029.0,This molecule is a proton pump inhibitor (PPI) and a potent inhibitor of gastric acidity 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.,CHEMBL1219,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],NS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.17,MUPZZNZQFUCJBT-CQSZACIVSA-N,,,CHEMBL2207282,,370198.0
+[O][=C][O][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1OC(=Cc2ccccc12)c3ccccc3,3.84,GDHDASZYFUIDMH-UHFFFAOYSA-N,,,CHEMBL2140153,,361302.0
+[C][C][Branch1][C][C][C@@H1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][Ring1][C][O][N][C][Ring1][#C][=O],CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O,2.03,OBEJTRHPRSRHSZ-JSGCOSHPSA-N,,,CHEMBL267144,,413.0
+[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],CC(=O)NCc1ccc(CN2CCN(CC2)c3ccccc3)cc1,1.78,ZCHBUYAQIKDSED-UHFFFAOYSA-N,11652722.0,"cid is 11652722,compound_name is N-(4-((4-Phenylpiperazin-1-yl)methyl)phenylmethyl)acetamide,cid_paras is 11652722,Molecular_Weight is 323.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 323.199762429,Monoisotopic_Mass is 323.199762429,Topological_Polar_Surface_Area is 35.6,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 378,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",CHEMBL170307,,100755.0
+[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][P][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O][C][=C][Ring2][Ring2][Branch2],COc1ccc(CN2C(=O)NC3=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C3=O)c4ccccc4)C2=O)cc1,2.93,HXJSJCIHKJGWCS-UHFFFAOYSA-N,10531366.0,"cid is 10531366,compound_name is 2-[(R)-3-(4-Methoxy-benzyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10531366,Molecular_Weight is 584.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 584.18826908,Monoisotopic_Mass is 584.18826908,Topological_Polar_Surface_Area is 125,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1170,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",CHEMBL14121,,4686.0
+[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][Branch1][C][C][C],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C,2.9,BQTOLZHBHCEHJX-UHFFFAOYSA-N,,,CHEMBL57990,,29373.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],CCOC(=O)c1ccc(COC2CN(C2)c3ccc(C)nn3)cc1,2.5,QQXGIFBGHFEEQJ-UHFFFAOYSA-N,,,CHEMBL1835911,,
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][=C][Ring1][S][Ring1][O],CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12,3.47,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][Branch1][C][C][N][C][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CC(C)N1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,1.62,MRWPMHPRTUDIMC-INIZCTEOSA-N,11647276.0,"cid is 11647276,compound_name is N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide,cid_paras is 11647276,Molecular_Weight is 413.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 412.1796670,Monoisotopic_Mass is 412.1796670,Topological_Polar_Surface_Area is 38.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 485,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",CHEMBL2036758,,353100.0
+[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)c2ccccc2N3CCCCC3)ccc1C(=O)O,2.31,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][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(CC(C4)C2)C3,2.7,DBPGHZGPUBWOQS-UHFFFAOYSA-N,,,CHEMBL1668935,,319380.0
+[O][C][=N][C][=N][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N],Oc1ncnc2onc(c3ccc(F)cc3)c12,1.97,CLGKLVDMXPDQPS-UHFFFAOYSA-N,,,CHEMBL1721722,,
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C],Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)S(=O)(=O)C,0.58,SUEIBJUAZVZPQG-UHFFFAOYSA-N,,,CHEMBL1917432,,
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCO)c4ccc(Cl)cc4,2.5,JDUBGYFRJFOXQC-UHFFFAOYSA-N,25227436.0,This molecule has been investigated for the treatment of Metastatic Breast Cancer.,CHEMBL2325738,,377898.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],OC(=O)c1ccc2[nH]c(nc2c1)C(F)(F)F,-1.08,KGOXEOVTUNSMPR-UHFFFAOYSA-N,,,CHEMBL1385850,,
+[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][#C][Ring1][#Branch1],CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,3.37,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@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],C[C@H]1NC(C)(C)CO[C@]1(O)c2cccc(Cl)c2,1.69,RCOBKSKAZMVBHT-RNCFNFMXSA-N,9795056.0,"This molecule has been used in trials studying the treatment of Depressive Disorder, Major.",CHEMBL1172929,,224686.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,2.2,UUEAFRKZMCDHFV-UHFFFAOYSA-N,,,CHEMBL2325704,,377864.0
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C@@H1][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][C][C][Ring1][N],Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](Cc4nnn[nH]4)CC3,1.4,IMWRAMRCTOCWEX-SHTZXODSSA-N,,,CHEMBL2178940,,367092.0
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch2][Ring1][Ring1][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N],COc1cc2c(Nc3ccc(F)cc3F)c(cnc2cc1NCCN(C)C)C(=O)N,1.71,CGCUYGIDAMWFOE-UHFFFAOYSA-N,,,CHEMBL479447,,177622.0
+[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch1][N][C][=C][Branch2][Ring2][N][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1],COc1cccc(Nc2c(cnc3c(C)cc(cc23)S(=O)(=O)c4cccc(c4)C(=O)N(C)C)C(=O)N)c1,2.69,JFHROPTYMMSOLG-UHFFFAOYSA-N,9827968.0,"This molecule has been used in trials studying the treatment and diagnostic of SAR, Asthma, Mild Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis, among others.",CHEMBL570015,,
+[O][=C][C][=C][Branch2][Ring1][C][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C1C=C(N=C2N1C=Cc3ccccc23)N4CCOCC4,2.78,BVRDQVRQVGRNHG-UHFFFAOYSA-N,10039361.0,"CID is 10039361,compound_name is 2-morpholino-4H-pyrimido[2,1-a]isoquinolin-4-one,cid_paras is 10039361,Molecular_Weight is 281.31,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 281.11642673,Monoisotopic_Mass is 281.11642673,Topological_Polar_Surface_Area is 45.1,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 532.0,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",CHEMBL179242,,105096.0
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2],O=S(=O)(N1CCOCC1)c2cccc(c2)c3cn4cccnc4n3,1.3,DTAMVGTXRFXASN-UHFFFAOYSA-N,663438.0,"CID is 663438,compound_name is 4-(3-Imidazo[1,2-a]pyrimidin-2-ylphenyl)sulfonylmorpholine,cid_paras is 663438,Molecular_Weight is 344.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 344.09431156,Monoisotopic_Mass is 344.09431156,Topological_Polar_Surface_Area is 85.2,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 532.0,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",CHEMBL1439795,,271235.0
+[C][C][Branch1][C][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],CC(C)Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,3.0,BHXYWMKHQZDQLR-UHFFFAOYSA-N,,,CHEMBL1669159,,319427.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1],COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(Cl)cc3)c1,2.82,NEWSIMOBDLUORJ-UHFFFAOYSA-N,,,CHEMBL112866,,66117.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C],CN1CCN(CC1)C(=O)c2cccc(CC3=NNC(=O)c4ccccc34)c2,0.92,IYCYPHAKLKOFJH-UHFFFAOYSA-N,,,CHEMBL523829,,175630.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCCN(Cc3ccccc3)C2,2.12,OHZBEXNQDNVNLI-VJBMBRPKSA-N,,,CHEMBL1950732,,
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1ccc(cc1)C(N2CCNCC2)c3ccccc3,1.94,UZKBSZSTDQSMDR-UHFFFAOYSA-N,6540880.0,"cid is 6540880,compound_name is (S)-1-((4-chlorophenyl)(phenyl)methyl)piperazine,cid_paras is 6540880,Molecular_Weight is 286.8,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 286.1236763,Monoisotopic_Mass is 286.1236763,Topological_Polar_Surface_Area is 15.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 277,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",CHEMBL81324,,
+[C][C][=Branch1][C][=O][N][C][C][O][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],CC(=O)N1CCOc2nc(OCc3ccccc3)ccc12,2.4,PBUFKKDWSHXPKM-UHFFFAOYSA-N,,,CHEMBL1682814,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CCC5,2.25,HCPMOUXUWOUFKH-UHFFFAOYSA-N,,,CHEMBL2031464,,352076.0
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3nc4ccccn4c3c5ccccc5,2.8,ABXVUGZVUCYNCO-UHFFFAOYSA-N,,,CHEMBL2035021,,352559.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][Branch1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(C)(C)NC(=O)C(N(Cc1occc1)C(=O)c2ccc([nH]2)c3ccccc3)c4ccncc4,4.13,JZJCEAUAKYQEBL-UHFFFAOYSA-N,3179255.0,This molecule is a member of pyrroles.,CHEMBL1302851,,236103.0
+[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1,2.8,IFEWWVRHRCICRB-UHFFFAOYSA-N,,,CHEMBL2088101,,358524.0
+[C][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,1.48,UZVHFVZFNXBMQJ-UHFFFAOYSA-N,2481.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It is functionally related to a barbituric acid.",CHEMBL454,,
+[C][C][O][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOC(=O)C1=COc2ccccc2C1=O,1.81,CFIKEPHTXCZYMW-UHFFFAOYSA-N,,,CHEMBL2312487,,374144.0
+[C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CN(C(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,2.88,FDZFHPSXTIIWQD-UHFFFAOYSA-N,,,CHEMBL2335888,,380326.0
+[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CCCCC1NC(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,1.94,JAPAWFOXYMNESA-UHFFFAOYSA-N,,,CHEMBL1916277,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccc(F)cc34)c2C(=O)N5CC[C@@H](O)C5,1.95,OZYYOJGDGOAPBJ-QGZVFWFLSA-N,,,CHEMBL218468,,136190.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],COc1ccccc1CNCc2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2,0.15,NYWJZLOBZHVZMI-QFIPXVFZSA-N,,,CHEMBL1945040,,343333.0
+[C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][F][Branch1][C][F][F],C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCCO)C(F)(F)F,2.1,ZSRDAOYQIHISJX-GFCCVEGCSA-N,10621272.0,"cid is 10621272,compound_name is (2R)-N-[2-chloro-4-(3-hydroxypropylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide,cid_paras is 10621272,Molecular_Weight is 404.79,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 404.0420550,Monoisotopic_Mass is 404.0420550,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 569,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",CHEMBL306835,,39949.0
+[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch2][=Branch1][C][=O][=O],CN1c2ccccc2C(NCCCCCCC(=O)O)c3ccc(Cl)cc3S1(=O)=O,1.33,JICJBGPOMZQUBB-UHFFFAOYSA-N,68870.0,"This molecule is a racemate comprising of equimolar amounts of (R)- and (S)-tianeptine. It is an atypical antidepressant used in Europe to treat patients who respond poorly to selective serotonin reuptake inhibitors (SSRIs). It has a role as a mu-opioid receptor agonist, a second generation antipsychotic and an anxiolytic drug. It contains a (R)-tianeptine and a (S)-tianeptine.",CHEMBL1289110,,
+[C][O][C][=C][C][=C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=S][N][C][\-Ring1][=Branch1][=O][C][=C][Ring1][=C][O][C],COc1ccc(\C=C\2/SC(=S)NC2=O)cc1OC,1.42,XVAIHVYMCLRIOV-POHAHGRESA-N,,,CHEMBL255130,,163880.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][C][C][N][Branch1][O][C][C][=Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CS(=O)(=O)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.5,LOXUZEQLPYVKQR-IAGOWNOFSA-N,,,CHEMBL2163581,,364107.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3cc(F)ccc3F)c2cc1OC,2.9,YMHNYVNOYXPQLO-UHFFFAOYSA-N,,,CHEMBL480825,,177509.0
+[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][=N][N][=Ring2][Ring1][=Branch1],Cc1cc(C)cc(c1)c2oc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)nn2,3.0,NOKICSONZNLCHY-UHFFFAOYSA-N,,,CHEMBL1489611,,
+[C][O][C][=C][C][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=N][Ring1][Branch2][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(OC)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,3.2,SVCOVGATBWDHBS-UHFFFAOYSA-N,,,CHEMBL1809197,,331764.0
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=C][C][=C][C][C][C][N][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,0.33,XUISHROIRBHOIM-QFIPXVFZSA-N,,,CHEMBL2031160,,
+[C][O][C][=C][C][Branch2][Ring2][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=N][N][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],COc1cc(CCc2cc(Nc3ccnc(NCc4onc(C)c4)n3)n[nH]2)cc(OC)c1,3.1,AQHXGQTWGFVXTB-UHFFFAOYSA-N,24774737.0,"cid is 24774737,compound_name is N~4~-{5-[2-(3,5-Dimethoxyphenyl)ethyl]-1h-Pyrazol-3-Yl}-N~2~-[(3-Methyl-1,2-Oxazol-5-Yl)methyl]pyrimidine-2,4-Diamine,cid_paras is 24774737,Molecular_Weight is 435.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 435.20188768,Monoisotopic_Mass is 435.20188768,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 548.0,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",CHEMBL2088096,,358519.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][O][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2ccc(NS(=O)(=O)C)cc2)N3CCOCC3,0.85,KDOUDNKSTLGXTR-UHFFFAOYSA-N,,,CHEMBL2030449,,351724.0
+[C][O][C][=C][C][=C][Branch2][Ring1][N][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][C][=C][Ring2][Ring1][=Branch2],COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,2.27,MYQAUKPBNJWPIE-UHFFFAOYSA-N,11617559.0,"cid is 11617559,compound_name is 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,cid_paras is 11617559,Molecular_Weight is 366.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 366.16919058,Monoisotopic_Mass is 366.16919058,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 433,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",CHEMBL261849,,162593.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch2][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O,-0.94,UJEWTUDSLQGTOA-UHFFFAOYSA-N,4849.0,This molecule is an aromatic ether.,CHEMBL349803,,
+[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nccn1CCC(C(=O)N)(c2ccccc2)c3ccccc3,1.79,SQKXYSGRELMAAU-UHFFFAOYSA-N,6433090.0,This molecule is a diarylmethane.,CHEMBL53366,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],CC(C(=O)O)c1cccc(Oc2ccccc2)c1,0.71,RDJGLLICXDHJDY-UHFFFAOYSA-N,3342.0,This molecule is a nonsteroidal antiinflammatory drug (NSAID) used in the 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.,CHEMBL1297,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],CNC(=O)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-0.89,HJYPGIVRQSXSLB-UHFFFAOYSA-N,,,CHEMBL1917435,,
+[O][=C][C][=C][Branch2][Ring1][#C][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][C][C][C][C][C][C][=Ring1][=Branch1][S][C][Ring1][=N][=Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],O=C1C=C(Oc2c1cccc2c3cccc4c5CCCCc5sc34)N6CCOCC6,4.1,LLPTWYAVHXNSIY-UHFFFAOYSA-N,11567907.0,"cid is 11567907,compound_name is 2-Morpholin-4-yl-8-(6,7,8,9-tetrahydro-dibenzothiophen-4-yl)-chromen-4-one,cid_paras is 11567907,Molecular_Weight is 417.5,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 417.13986477,Monoisotopic_Mass is 417.13986477,Topological_Polar_Surface_Area is 67,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 690,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",CHEMBL198750,,121339.0
+[C][N][C][C][C][C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],CN1CCCC1CCNC(=O)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,2.01,LZUBRBPDQNOPAH-UHFFFAOYSA-N,,,CHEMBL2335879,,380317.0
+[C][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CC(=O)c1noc(C)c1C(=O)Nc2nccs2,1.94,DCCOBTUXCVVDMN-UHFFFAOYSA-N,4219136.0,"CID is 4219136,compound_name is 3-acetyl-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide,cid_paras is 4219136,Molecular_Weight is 251.26,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 251.03646233,Monoisotopic_Mass is 251.03646233,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 326.0,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",CHEMBL1307677,,
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][N][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(N)cccn34)N5CCN(CC5)C(=O)C,3.4,HLFZUDVNWAHZBU-UHFFFAOYSA-N,,,CHEMBL1809201,,331769.0
+[O][=C][Branch1][=C][N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(N[C@@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,1.77,LEUSUHAAYXEGAO-OAHLLOKOSA-N,10448302.0,"cid is 10448302,compound_name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(13C)carboxamide,cid_paras is 10448302,Molecular_Weight is 313.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 313.13298927,Monoisotopic_Mass is 313.13298927,Topological_Polar_Surface_Area is 60.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 402,Isotope_Atom_Count is 1,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",CHEMBL1181881,,
+[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][#Branch1],Cc1c(c2ccc(O)cc2)n(C)c3ccc(O)cc13,3.8,FYZGFLQECOYSMA-UHFFFAOYSA-N,,,CHEMBL442995,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1,3.0,JLVZDHKSMGCACD-UHFFFAOYSA-N,11508924.0,"cid is 11508924,compound_name is 4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide,cid_paras is 11508924,Molecular_Weight is 368.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 368.17608748,Monoisotopic_Mass is 368.17608748,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 499,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",CHEMBL453655,,170845.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][=C][=C][Branch1][P][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C],COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc3nonc23)C(=O)OC(C)C)C,3.77,HMJIYCCIJYRONP-MRXNPFEDSA-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.",CHEMBL399539,,
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring1][=C],COc1cc(F)ccc1c2cncc(CNC(=O)C3CCC3)c2,3.2,PZPUPNNUWKSLFK-UHFFFAOYSA-N,,,CHEMBL1779016,,326778.0
+[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],Oc1cc(Cl)cc(Cl)c1,3.58,VPOMSPZBQMDLTM-UHFFFAOYSA-N,11571.0,"Prisms (from petroleum ether) or pink crystals. (NTP, 1992)",CHEMBL314566,,
+[C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=Ring1][#Branch1][=C][Branch1][Ring2][NH1][Ring1][N][C][C][=C][N][=C][C][=Ring1][=Branch1],CSc1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,2.97,ZPXPEKQMLOAPLT-UHFFFAOYSA-N,,,CHEMBL17370,,6421.0
+[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][S][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch2][=Ring1][#Branch2][C][=Branch1][C][=O][O],COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O,-0.18,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][=C][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],CCOc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,2.63,BGGOPMHBZXFXDE-UHFFFAOYSA-N,,,CHEMBL1683030,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2,2.8,VFHSYBZRZWHRLI-UHFFFAOYSA-N,,,CHEMBL1423809,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2],NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1,1.92,IDSIUINGWBNUFD-UHFFFAOYSA-N,,,CHEMBL1257457,,230859.0
+[C][C@H1][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(Cl)c(n1)N3CCOCC3)c4ncc(F)cn4,2.61,WTMZMIXYYDZHKB-NSHDSACASA-N,,,CHEMBL1650734,,318602.0
+[C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)C)c1ccccc1,1.1,LMTGCJANOQOGPI-UHFFFAOYSA-N,,,CHEMBL481312,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][=N],CN(C)C(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,1.53,RKDSFEZOQXKQOR-UHFFFAOYSA-N,,,CHEMBL260200,,161239.0
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C@H1][Branch2][Ring1][#Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][N][N][C][=Branch1][C][=O][C],COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,0.82,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][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][#C][Br],CC(C)(C)c1ccc(cc1)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br,4.3,VTOZEOCALIQLJJ-UHFFFAOYSA-N,,,CHEMBL244522,,
+[C][C][Branch1][C][C][C@@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O],CC(C)[C@@H]1N=C(c2ccccc2)c3ccccc3NC1=O,3.05,GAAPUAMCTXWBPL-INIZCTEOSA-N,,,CHEMBL1683689,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],OC(=O)COc1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.09,AEWQIKDEAWAPPV-UHFFFAOYSA-N,,,CHEMBL2171022,,365591.0
+[O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2],O=C1COc2ccccc2N1CCN3CCC(CC3)NCc4cc5OCCOc5cn4,1.04,FCSFISXQUADFRY-UHFFFAOYSA-N,15982018.0,"cid is 15982018,compound_name is 4-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-2H-1,4-benzoxazin-3(4H)-one,cid_paras is 15982018,Molecular_Weight is 424.5,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 424.21105539,Monoisotopic_Mass is 424.21105539,Topological_Polar_Surface_Area is 76.2,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 600,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",CHEMBL1916535,,338828.0
+[C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CNCCC=C1c2ccccc2CCc3ccccc13,1.58,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][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][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],CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,2.46,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][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(Nc1ccccc1)N2CCOCC2,1.0,MNKRJSJKVHUXIG-UHFFFAOYSA-N,,,CHEMBL1170522,,
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],CCn1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,3.2,LHOFTARJKUMVFG-UHFFFAOYSA-N,1639804.0,"CID is 1639804,compound_name is N-(9-ethyl-9H-carbazol-3-yl)-4-morpholinecarboxamide,cid_paras is 1639804,Molecular_Weight is 323.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 323.16337692,Monoisotopic_Mass is 323.16337692,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 452.0,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",CHEMBL119247,,69626.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccncc5)cc4,3.2,KJHOKACGVDIVGB-UHFFFAOYSA-N,,,CHEMBL186791,,110864.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3Cl)n2)cc1,2.6,CRSRQGVEEUYTNA-UHFFFAOYSA-N,6538996.0,"cid is 6538996,compound_name is 2,4-Bis anilino pyrimidine deriv. 13,cid_paras is 6538996,Molecular_Weight is 427.9,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 427.1775028,Monoisotopic_Mass is 427.1775028,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 492,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",CHEMBL99948,,58597.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][O][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][Ring1][=C],CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1,2.38,PKTGMAZTFQFXEI-UHFFFAOYSA-N,,,CHEMBL1735467,,
+[O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],OCC(=O)N1CCC[C@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23,3.62,FSHWIHXFSFIOAL-FQEVSTJZSA-N,11569903.0,"cid is 11569903,compound_name is (S)-1-(2-((4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)quinazolin-5-yloxy)methyl)pyrrolidin-1-yl)-2-hydroxyethanone,cid_paras is 11569903,Molecular_Weight is 520.0,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 519.1673320,Monoisotopic_Mass is 519.1673320,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 735,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",CHEMBL403569,,154983.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][O][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][#N][N][C][C][O][C][C][Ring1][=Branch1],COc1ccc(cc1)c2nc(nc(O)c2C#N)N3CCOCC3,0.2,RKUIBFNPIOWCFY-UHFFFAOYSA-N,,,CHEMBL347164,,
+[C][N][C][C][C][Branch2][Ring2][P][C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring2],CN1CCC(COc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1,2.59,YQPAFFIGFWEPLF-UHFFFAOYSA-N,,,CHEMBL216105,,134677.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],COc1cc2ncnc(NCc3ccccc3)c2cc1OC,3.29,FVWVAEZYXLGVIV-UHFFFAOYSA-N,1474877.0,"CID is 1474877,compound_name is N-benzyl-6,7-dimethoxyquinazolin-4-amine,cid_paras is 1474877,Molecular_Weight is 295.34,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 295.132076794,Monoisotopic_Mass is 295.132076794,Topological_Polar_Surface_Area is 56.3,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 336.0,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",CHEMBL325245,,69053.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC=CC4,3.53,JJLFUNORNMJNSV-UHFFFAOYSA-N,,,CHEMBL1221551,,227613.0
+[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Ring1][Branch2],CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13,2.17,GPKJTRJOBQGKQK-UHFFFAOYSA-N,237.0,"This molecule is an acridine derivative initially used in the therapy and prevention of malaria and later as an antiprotozoal and immunomodulatory agent. Mepacrine causes a yellowing of the sclera that is not due to liver injury, but also can cause serum enzyme elevations during therapy (particularly in high doses) and has been linked to rare instances of clinically apparent acute liver injury which can be severe and has resulted in fatalities.",CHEMBL7568,,
+[C][C][=C][C][=C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1,4.3,CORMWJFTMXSPFO-UHFFFAOYSA-N,,,CHEMBL1705098,,
+[C][N][C][=N][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][#C],Cn1cnc2cc(OC(=O)c3ccccc3)cnc12,2.4,KAEOHXDNBGUDHW-UHFFFAOYSA-N,,,CHEMBL1682808,,
+[Br][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][#Branch1][C][O][C][C@@H1][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],Brc1cc(Br)cc(COC[C@@H](N2CCNCC2)c3ccccc3)c1,2.8,PYALTOQQRPEMLM-LJQANCHMSA-N,,,CHEMBL108667,,64237.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1],Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,0.01,OUDSBRTVNLOZBN-UHFFFAOYSA-N,5503.0,"This molecule appears as white to off-white crystalline powder. Odorless or with a slight odor. (NTP, 1992)",CHEMBL817,,
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N],Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,2.6,FTVWIRXFELQLPI-UHFFFAOYSA-N,932.0,"This molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones., This molecule is a natural product found in Prunus mume, Helichrysum cephaloideum, and other organisms with data available.",CHEMBL32571,,14395.0
+[N][C][=C][Branch2][Ring1][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1c(c(CN2CCOCC2)nn1c3ccc(F)cc3)c4ccccc4,2.33,IVRHULVLPPPNOV-UHFFFAOYSA-N,,,CHEMBL1721725,,
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][C][Ring2][Ring1][Branch1][=Ring1][#Branch1][C][#N],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=Cc13)C#N,3.32,LSSRJFFDFHBKHW-SECBINFHSA-N,,,CHEMBL403656,,165274.0
+[N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][#Branch1][=N][N][Ring1][=C][Ring1][Branch1][C][O][C][=C][C][=Ring1][Branch1],Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4,3.98,MSJODEOZODDVGW-UHFFFAOYSA-N,2690.0,"This molecule is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.",CHEMBL16687,,6221.0
+[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=N][Ring2][Ring1][S],COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2n1,1.78,IHRMEFNNKFVCAH-UHFFFAOYSA-N,,,CHEMBL1916533,,338826.0
+[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][Ring2][Ring1][Ring2][Ring1][#Branch1],CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,2.38,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,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3ncc4ccccc4c3c5ccccc5,3.6,UIKDMTZAMLGVGD-UHFFFAOYSA-N,,,CHEMBL2035027,,352565.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][O],CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnc(cn3)[C@H](O)CO,2.58,MGXHZTQMLYFNMR-CRAIPNDOSA-N,11754355.0,"cid is 11754355,compound_name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1R)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide,cid_paras is 11754355,Molecular_Weight is 468.0,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 467.1281698,Monoisotopic_Mass is 467.1281698,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 698,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",CHEMBL2338347,,381214.0
+[C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],CCN(C(=O)C)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,1.61,TVVYPBGDVRJEIC-UHFFFAOYSA-N,,,CHEMBL1917434,,
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],COc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,3.14,QLKCCYTUPSTQSQ-UHFFFAOYSA-N,,,CHEMBL217904,,136921.0
+[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][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],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]12,-0.76,TUZYXOIXSAXUGO-PZAWKZKUSA-N,54687.0,"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.",CHEMBL1144,,
+[O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1cccc(c1)C#N)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,3.48,PXQMPHKMJWQPRD-QGZVFWFLSA-N,,,CHEMBL2208423,,370603.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],CN(C)C(=O)Nc1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1,1.1,TVQQUUVYPKGIMU-UHFFFAOYSA-N,,,CHEMBL227198,,142084.0
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC,3.19,PBSZPICVYFKXCZ-UHFFFAOYSA-N,,,CHEMBL572823,,201921.0
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],CCOc1ccccc1c2ccc3c(c2)C(=O)C(=O)c4ccccc34,2.67,DESZZYBCSWNYKL-UHFFFAOYSA-N,10592371.0,"cid is 10592371,compound_name is 2-(2-Ethoxy-phenyl)-phenanthrene-9,10-dione,cid_paras is 10592371,Molecular_Weight is 328.4,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 328.109944368,Monoisotopic_Mass is 328.109944368,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 513,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",CHEMBL300663,,25812.0
+[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],Cc1cccc(NC(=O)NCC(N2CCOCC2)c3cccnc3)c1,2.0,SDARJYYVDDESEE-UHFFFAOYSA-N,3239235.0,"CID is 3239235,compound_name is N-(3-methylphenyl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea,cid_paras is 3239235,Molecular_Weight is 340.4,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 340.18992602,Monoisotopic_Mass is 340.18992602,Topological_Polar_Surface_Area is 66.5,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 414.0,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",CHEMBL1718354,,
+[F][C][=C][C][=C][C][C][N][Branch1][=N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Fc1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,2.99,MIOKYZZTPMKVEG-IAGOWNOFSA-N,,,CHEMBL2164684,,364642.0
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=N][S][Ring1][Branch1],CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccns4,2.15,LLBCFKJRNSYTHI-UHFFFAOYSA-N,,,CHEMBL475387,,178278.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)nc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,2.56,OOWQQEPOSBRZSW-UHFFFAOYSA-N,,,CHEMBL1829416,,334736.0
+[C][C@@H1][C][N][Branch2][Ring2][#Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,3.7,KGJGWMONADZJGW-OAHLLOKOSA-N,,,CHEMBL2086672,,
+[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][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,3.92,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,,
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(c4ccccc4)c5ccc(Cl)cc5,4.1,LEFZGZYEAILDKJ-UHFFFAOYSA-N,,,CHEMBL2325984,,378070.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(c3ccccc3)c4ccccc4)C(=O)OC,2.42,UUPZYAHONNHULX-CJBSCAABSA-N,23657865.0,This molecule is a tripeptide and a methyl ester.,CHEMBL2048500,,
+[O][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C1C=C(Nc2cc(Cc3ccccc3)ccc12)c4cccnc4,3.46,OTMRSOIKRACOSL-UHFFFAOYSA-N,,,CHEMBL1645495,,
+[C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][\C][=C][/C][C][C][N][=C][\-Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],COc1cc(O)ccc1\C=C\2/CCCN=C2c3cccnc3,2.2,KXAAIPFSUGPVMQ-GXDHUFHOSA-N,,,CHEMBL1162395,,222953.0
+[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCNC(=O)c1nnc2c(cccc2c1N)c3ccccc3,3.8,HLKQVESZETYPOB-UHFFFAOYSA-N,,,CHEMBL1783246,,327679.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][N][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(ccc1Cn2ncc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,1.6,ONRYIYXPRLRVBM-UHFFFAOYSA-N,,,CHEMBL81624,,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5,2.6,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,,
+[C][C][=C][C][=Branch1][C][=O][N][C][S][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][#C],CC1=CC(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,2.57,CTSTYLUKIWTZGW-UHFFFAOYSA-N,,,CHEMBL570135,,
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,2.9,AVAFSDMMBPCFKE-UHFFFAOYSA-N,10668284.0,"cid is 10668284,compound_name is 7-(9,10-Dioxo-9,10-dihydro-phenanthren-2-ylcarbamoyl)-heptanoic acid methyl ester,cid_paras is 10668284,Molecular_Weight is 393.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 393.15762283,Monoisotopic_Mass is 393.15762283,Topological_Polar_Surface_Area is 89.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 631,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",CHEMBL50347,,25872.0
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2],Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2,2.37,ODKRBJGIPOQDPJ-OAHLLOKOSA-N,,,CHEMBL2207663,,370397.0
+[C][C][C][S][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1c(cnn1C)C(=O)NC2CCCCC2,2.99,JOUFSFRQCQLDRZ-UHFFFAOYSA-N,,,CHEMBL2177610,,366511.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CS(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-0.87,VMUQWDZAQHHYDS-UHFFFAOYSA-N,,,CHEMBL1778621,,
+[O][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23,2.0,YGKPIROTKVQCCU-UHFFFAOYSA-N,3272300.0,This molecule is an indolyl carboxylic acid.,CHEMBL1255781,,230390.0
+[C][O][C@H1][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC,3.56,DCSUBABJRXZOMT-IRLDBZIGSA-N,6917698.0,"This molecule is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has a role as a serotonergic agonist, an anti-ulcer drug and a gastrointestinal drug. It is a member of piperidines, a member of benzamides, a member of monochlorobenzenes, a substituted aniline, an organofluorine compound and an aromatic ether.",CHEMBL560739,,
+[C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],CN(C)CC(C)(C)COc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1,2.2,AYLYLYGPZGHYDP-UHFFFAOYSA-N,,,CHEMBL362902,,110870.0
+[C][C][C][=C][C][C][=Branch2][Ring1][Ring1][=N][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][O][S][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CCc1cc2C(=NCc3nnc(C)n3c2s1)c4ccccc4Cl,2.52,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,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],OC(=O)COc1ccc(cc1c2ccccc2)C#N,-1.08,HLHVPJVNRURVNK-UHFFFAOYSA-N,,,CHEMBL1778618,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CCOCC4,2.06,CGCKKFFDYBVAMW-UHFFFAOYSA-N,23585071.0,"cid is 23585071,compound_name is 5-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1h-indole,cid_paras is 23585071,Molecular_Weight is 372.4,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 372.12561169,Monoisotopic_Mass is 372.12561169,Topological_Polar_Surface_Area is 96.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 576.0,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",CHEMBL2030436,,351711.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][Branch2][Ring1][N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)c1nn(cc1C(=O)NCCNC(=O)c2ccc(Cl)cn2)c3ccccc3,3.8,KDQAPKJRHLBWJB-UHFFFAOYSA-N,,,CHEMBL1089168,,217919.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][C][C][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C],CNC(=O)c1cccc(NC(=O)Nc2cccc(c2)C#N)c1CN3CCC(Cc4ccc(F)cc4)CC3,3.97,YXOROSQPTDHFJJ-UHFFFAOYSA-N,11730796.0,"cid is 11730796,compound_name is 3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide,cid_paras is 11730796,Molecular_Weight is 499.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 499.23835338,Monoisotopic_Mass is 499.23835338,Topological_Polar_Surface_Area is 97.3,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 799,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",CHEMBL337962,,74316.0
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(Cc4ccccc4)c5ccc(Cl)cc5,4.1,QGYPCOPTJYNXJQ-UHFFFAOYSA-N,102491471.0,"cid is 102491471,compound_name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-2-phenylethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide,cid_paras is 102491471,Molecular_Weight is 475.0,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 474.1934872,Monoisotopic_Mass is 474.1934872,Topological_Polar_Surface_Area is 99.9,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 672.0,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",CHEMBL2325985,,378071.0
+[C][C][O][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1oc(cc1C(=O)O)c2ccc(Cl)cc2,1.67,HUQOLZUHGMRQFS-UHFFFAOYSA-N,,,CHEMBL1438047,,270754.0
+[C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],CSc1nc2cc(Cl)ccc2[nH]1,3.22,ZYJPSJQXODTXBZ-UHFFFAOYSA-N,,,CHEMBL71936,,
+[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#N][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],CC(C)C[C@H](CO)Nc1nc(SCc2cccc(c2)C#N)nc3nc(N)sc13,3.9,NEIWWMKJOZNVLY-CQSZACIVSA-N,,,CHEMBL2349329,,382505.0
+[O][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][P],OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)c3ccc(Nc4ccc(nc4)C(F)(F)F)cn3,3.8,GXALXAKNHIROPE-QAQDUYKDSA-N,53387035.0,This molecule has been used in trials studying the treatment of Non-alcoholic Fatty Liver Disease (NAFLD).,CHEMBL2364624,,
+[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,0.63,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][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring2][Ring1][=Branch2],CN(C)C(=O)N[C@@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,-0.07,HEQPQHRIPVNCLE-AHYZWLESSA-N,,,CHEMBL1223817,,
+[O][C@@H1][Branch2][Ring1][N][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34,1.06,HIBBORWAHJKGBI-QHCPKHFHSA-N,,,CHEMBL1944691,,343182.0
+[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccc(F)cc3)cc1,2.9,ASYUPMRGDBGEFR-UHFFFAOYSA-N,,,CHEMBL1896341,,
+[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(cc4)S(=O)(=O)C,1.0,VEWPUFBIMQZXRG-UHFFFAOYSA-N,,,CHEMBL2325990,,378076.0
+[O][C][=Branch1][C][=O][C][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,1.27,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,,
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][#N],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C#N,2.3,AXCPODYQWVLWMM-OAHLLOKOSA-N,,,CHEMBL2086686,,
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(c(F)c3)S(=O)(=O)C,3.0,XLRFNVGYXCZQNE-UHFFFAOYSA-N,,,CHEMBL2010833,,348046.0
+[C][C][O][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],CCOc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,3.1,SPHFEUCZJLRVNK-QZTJIDSGSA-N,,,CHEMBL2163590,,
+[O][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1cc(nc2ncnn12)c3ccccc3,-0.21,VYNHAILFTXIYHR-UHFFFAOYSA-N,,,CHEMBL1698932,,
+[N][C][=Branch1][C][=O][C][N][=N][N][Branch1][Branch1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)c1nnn(c1N)c2ccccc2,0.74,OHURUUSZJHIVTO-UHFFFAOYSA-N,,,CHEMBL1881806,,
+[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],OC(c1ccccc1)c2cccnc2,1.72,NRMUKAFNUZGGDX-UHFFFAOYSA-N,,,CHEMBL1467518,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5nccs5,2.56,BLDPIMMVZOJKJN-UHFFFAOYSA-N,,,CHEMBL2031241,,352025.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][=Branch1][O][C][=Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][O][C][Ring2][Ring2][Ring2][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4cn(C)c5ccc(Cl)cc45)c(c6cc(oc6C)S(=O)(=O)C)c3C1=O,4.48,XYLNYSDCPRJMBA-UHFFFAOYSA-N,,,CHEMBL467803,,
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][Branch1][C][C][C],CC(CN1c2ccccc2Sc3ccccc13)N(C)C,2.67,PWWVAXIEGOYWEE-UHFFFAOYSA-N,4927.0,Crystals. Melting point 60 °C. Used as an antihistamine.,CHEMBL643,,
+[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1nc2c(N)nc3ccccc3c2n1Cc4ccccc4,3.29,ZSNGXFZDJYKDRG-UHFFFAOYSA-N,,,CHEMBL1083637,,
+[N][C][C][C@@H1][Branch1][#C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],NCC[C@@H](Oc1ccc(Cl)cc1C#N)c2ccccc2,0.91,BGXQGNICDPIKQK-MRXNPFEDSA-N,,,CHEMBL1789328,,
+[C][C][N][C][=Branch2][Ring2][Branch1][=N][C][=C][Branch2][Ring1][Branch1][N][=C][C][Branch1][O][O][C][C][C][C][C][N][C][Ring1][=Branch1][=C][Ring1][P][Ring1][=C][C][#C][C][Branch1][C][C][Branch1][C][C][O][C][=N][O][N][=C][Ring1][Branch1][N],CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N,0.6,KGPGFQWBCSZGEL-UHFFFAOYSA-N,16048642.0,This molecule is an imidazopyridine.,CHEMBL2140607,,
+[C][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=C][Branch1][#Branch1][N][=C][Ring2][Ring1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1cc(Oc2ccnc(Nc3cccc(c3)N4CCOCC4)c2)c(nc1C)c5ccccn5,3.27,VTKXXNOAGGALPW-UHFFFAOYSA-N,,,CHEMBL574413,,201972.0
+[C][C][=C][Branch1][C][Cl][C][=Branch2][Branch1][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][S][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][C][#N],Cc1c(Cl)c(ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)C#N,2.19,GEMBQNHUTJFAFL-VWLOTQADSA-N,147624330.0,"cid is 147624330,compound_name is (2R)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid,cid_paras is 147624330,Molecular_Weight is 514.0,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 513.2194478,Monoisotopic_Mass is 513.2194478,Topological_Polar_Surface_Area is 76.8,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 754.0,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",CHEMBL2158785,,363389.0
+[C][=C][C][=C][NH1][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][S][C][=N][Ring1][Branch1],c1ccc2[nH]c(nc2c1)c3cscn3,2.35,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][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(Cl)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.6,APTNUAHTAUPJSF-SSEXGKCCSA-N,,,CHEMBL1952100,,345007.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][Branch1][C][C][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(C)cnc13,3.55,VTXVSDWMIQHUGV-SNVBAGLBSA-N,,,CHEMBL257659,,165354.0
+[C][O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,2.99,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,,
+[O][C][=N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1nc(nc2ccccc12)c3ccccc3,2.46,VDULOAUXSMYUMG-UHFFFAOYSA-N,,,CHEMBL127066,,76436.0
+[C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][=Branch1][O][C][=Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][O][C][Ring2][Ring2][Ring2][=O],CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(oc6C)S(=O)(=O)C)c3C1=O,3.2,FPPJYOIKKDWUOJ-UHFFFAOYSA-N,,,CHEMBL469008,,
+[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][N][Branch1][C][C][C],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(C)C,3.26,CBVZLUIKUXDQLU-UHFFFAOYSA-N,,,CHEMBL57759,,29393.0
+[N][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(Cl)cc2,0.7,TYNHUYPNNVQELL-UHFFFAOYSA-N,,,CHEMBL1184584,,
+[C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],C[C@@](O)(C(=O)Nc1ccc(cc1Cl)C(=O)N2CCCCC2)C(F)(F)F,2.62,FTHARYIKZCDUSU-OAHLLOKOSA-N,10643403.0,"cid is 10643403,compound_name is (R)-N-[2-Chloro-4-(piperidinocarbonyl)phenyl]-2-methyl-2-hydroxy-3,3,3-trifluoropropionamide,cid_paras is 10643403,Molecular_Weight is 378.77,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 378.0958046,Monoisotopic_Mass is 378.0958046,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 511,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",CHEMBL327693,,53081.0
+[C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CC1(CC(=O)NC(=N1)N)c2ccc(Cl)c(Cl)c2,1.59,BSPRSYCGMJBMNU-UHFFFAOYSA-N,11565289.0,"cid is 11565289,compound_name is 2-amino-6-(3,4-dichlorophenyl)-6-methyl-5,6-dihydro-3H-pyrimidin-4-one,cid_paras is 11565289,Molecular_Weight is 272.13,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 271.0279174,Monoisotopic_Mass is 271.0279174,Topological_Polar_Surface_Area is 67.5,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 361,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",CHEMBL397162,,150223.0
+[C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CC(C)[C@H](NC(=O)C[C@H](NC(=O)\C=C\c1ccccc1)c2ccccc2)C(=O)[C@H]3[C@H](C)C(=O)NC3=O,1.91,IQJNKNDOSSAOQF-GGZPJCOFSA-N,10368269.0,"cid is 10368269,compound_name is (3R)-N-[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide,cid_paras is 10368269,Molecular_Weight is 489.6,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 10,Exact_Mass is 489.22637110,Monoisotopic_Mass is 489.22637110,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 855,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",CHEMBL178835,,
+[O][=C][O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][S][Ring1][Branch1],O=C1O[C@]2(CN3CCC2CC3)CN1c4cccs4,0.9,SRKWHAJRJDBXCG-CYBMUJFWSA-N,,,CHEMBL362962,,115470.0
+[C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,1.94,YOZAGBCKIMCHID-UHFFFAOYSA-N,,,CHEMBL214848,,135025.0
+[O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OC[C@H](O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.3,UICNBXVDHCBKCE-OCCSQVGLSA-N,,,CHEMBL231835,,146466.0
+[C][C][Branch1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][Branch2][Ring1][Branch2][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][Ring1][=C][=C][Ring1][N][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2],CC(O)C(C)OC(=O)[C@@H]1CC2C(Cc3cn(C(C)C)c4cccc2c34)N(C)C1,2.8,JQYLIGHHVGCTPR-CVPMBSQASA-N,6603895.0,"cid is 6603895,compound_name is Lopac-L-107,cid_paras is 6603895,Molecular_Weight is 384.5,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 384.24129289,Monoisotopic_Mass is 384.24129289,Topological_Polar_Surface_Area is 54.7,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 582,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,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",CHEMBL1184160,,
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6COCC(C5)N6,3.0,LYHJDICGPZUYSN-UHFFFAOYSA-N,,,CHEMBL1809060,,331682.0
+[C][O][C][=C][C][=N][C][Branch2][Ring1][N][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][#Branch1],COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1,1.73,SZUVGMCKKLJAFX-UHFFFAOYSA-N,9797857.0,This molecule is a N-acylpiperidine and a member of benzamides.,CHEMBL114500,,
+[C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][O][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2],Cc1c(Cl)c(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2,2.98,AYPGYVOWMUSFPT-NDEPHWFRSA-N,,,CHEMBL2158790,,363394.0
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][=N][N][=Ring2][Ring1][Ring2],O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5ccccn5)c4)nn3,3.1,QEFIUPVSZQTCDL-UHFFFAOYSA-N,,,CHEMBL2036731,,353074.0
+[C][C][Branch1][C][O][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2)C(F)(F)F,3.07,FELHEBZPEPKHML-UHFFFAOYSA-N,10691662.0,"cid is 10691662,compound_name is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-(phenylsulfamoyl)phenyl]propanamide,cid_paras is 10691662,Molecular_Weight is 388.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 388.07046262,Monoisotopic_Mass is 388.07046262,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 592,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",CHEMBL163711,,
+[C][N][C][=N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2],CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1,3.7,YKXOPCFSUSUQIV-MRVPVSSYSA-N,,,CHEMBL245180,,146997.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S][C][C][C][O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12,4.36,URQVSIAMYVDWTE-UHFFFAOYSA-N,,,CHEMBL85752,,48263.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3C(=O)CCC3=O)C(=O)C(F)(F)F,0.96,JSNNLFMBSOKONN-UHFFFAOYSA-N,10414749.0,"cid is 10414749,compound_name is 2-(2,5-Dioxo-pyrrolidin-1-yl)-N-{2-oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-acetamide,cid_paras is 10414749,Molecular_Weight is 534.5,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 534.17261902,Monoisotopic_Mass is 534.17261902,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 1060,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",CHEMBL325713,,66186.0
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CN1CCC(CC1)NC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2,1.0,RMPYEISUTHEMLW-NDEPHWFRSA-N,,,CHEMBL1940308,,342773.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CN1CCN(CC1)c2ccc3ncc(C(=O)N)c(Nc4ccc(Cl)cc4Cl)c3c2,3.23,FOCCIZUKXRUVPC-UHFFFAOYSA-N,,,CHEMBL521407,,177567.0
+[C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S],COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)cc1,0.86,BSOHYTBASIBPHA-QHCPKHFHSA-N,,,CHEMBL1945289,,343422.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccc(F)cc3)C2,2.39,IELLGYJMVPHBIT-TZYHBYERSA-N,,,CHEMBL1950850,,
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][N][C][C][Ring1][=Branch1],COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC4CCNCC4,1.1,AVQNSHZBOYOSQZ-UHFFFAOYSA-N,,,CHEMBL26456,,
+[N][C][=N][C][=C][C][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][C][=Ring1][=N][C][=C][Ring1][P][S][Ring2][Ring1][Ring2],Nc1nc2cc3CCN(Cc4cnc[nH]4)CCc3cc2s1,-0.12,HCQFHRLKBNOPPR-UHFFFAOYSA-N,,,CHEMBL2326470,,378370.0
+[C][C][N][Branch2][Branch1][C][C][C][C][N][Branch2][Ring2][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)Cc4ccccc4)cc3)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,3.61,FYRSQAWWJXJDBF-UHFFFAOYSA-N,,,CHEMBL199118,,120171.0
+[F][C][Branch1][C][F][Branch1][C][F][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=Branch1][Branch1][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1],FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5,4.2,XQLXNZCIFOPSBV-UHFFFAOYSA-N,,,CHEMBL2316381,,375758.0
+[C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1],CC(CC(=O)NCc1ccccc1)C2CCCO2,2.1,JCBJRIFKIORSDK-UHFFFAOYSA-N,,,CHEMBL1428115,,
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCCc3ccccc3)C2,1.9,DIEJGYBAQUPLIL-VJBMBRPKSA-N,,,CHEMBL1950723,,
+[C][N][C][=C][C][=Branch2][Ring1][=N][=N][C][=C][Branch1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],CNc1cc(nc2c(cc(OC)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,2.93,SLPCESKZSKOAHD-UHFFFAOYSA-N,,,CHEMBL225364,,140405.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CS(=O)(=O)Cc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,2.49,PODHIPRCOHXUCL-UHFFFAOYSA-N,,,CHEMBL2062579,,355969.0
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=N],CCn1c2ccccc2c3cc(NC(=O)CN(C)C)ccc13,3.2,OCHVRBXANJQYGG-UHFFFAOYSA-N,,,CHEMBL294286,,31905.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],OC(=O)COc1ccc(Cl)cc1C2CCCCC2,0.93,OGVODSDQXYUSDP-UHFFFAOYSA-N,,,CHEMBL245908,,154378.0
+[O][C][=C][C][=C][NH1][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][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1,3.8,PAFKHYPPLMSWPU-UHFFFAOYSA-N,,,CHEMBL64941,,34971.0
+[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][#Branch1],Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4,0.1,HGEPGGJUGUMFHT-UHFFFAOYSA-N,,,CHEMBL380648,,
+[C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(cc1c2c3C(=O)N(CC#N)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,3.33,ZMTRVVXUKZAGIB-UHFFFAOYSA-N,,,CHEMBL2087858,,358397.0
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1],Clc1ccccc1NC(=O)c2cc[nH]n2,2.58,XGZGGDFTPYYPMV-UHFFFAOYSA-N,,,CHEMBL1587607,,308742.0
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S],CN(C)S(=O)(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,3.5,LGQDXGCNJDTICW-UHFFFAOYSA-N,,,CHEMBL179858,,108358.0
+[C][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC1=CC(=O)CCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,3.17,GNOMSTRWPWTGQT-GOSISDBHSA-N,,,CHEMBL2335903,,380341.0
+[O][=C][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1],O=C1C=C(Nc2ccccc12)c3occc3,2.21,DRAVSOKTERRVNV-UHFFFAOYSA-N,,,CHEMBL2042442,,353796.0
+[N][C][=N][C][=C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Ring1][=C][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],Nc1nc2cc3CCN(Cc4ccccc4)CCc3cc2s1,2.66,RRGCMCQNBGLNIY-UHFFFAOYSA-N,,,CHEMBL2326476,,378376.0
+[C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][N][Branch1][C][O][C][=O],Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCC(F)(F)CC3)N(O)C=O,2.1,OUTUIYKUSHWASL-UHFFFAOYSA-N,,,CHEMBL1784346,,328165.0
+[O][C][=C][C][=C][Branch2][Ring1][P][C][C][N][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][S][C][Branch1][C][O][=N][C][Ring2][Ring2][C][=Ring1][=Branch1],Oc1ccc(CCNCCCNS(=O)(=O)CCOCc2cccc3ccccc23)c4sc(O)nc14,1.69,BIOCSQBHETWAPD-UHFFFAOYSA-N,,,CHEMBL325093,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],c1ccc(cc1)c2ccc3ccccc3n2,4.0,FSEXLNMNADBYJU-UHFFFAOYSA-N,,,CHEMBL89786,,
+[O][=C][Branch1][Branch1][N][C][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][=Branch1],O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCC=CC2,0.9,ZLGBWNSEUWKLBJ-CHWSQXEVSA-N,,,CHEMBL2164673,,364632.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CNS(=O)(=O)NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2,1.79,MYFMPKCOIMRDDD-UHFFFAOYSA-N,,,CHEMBL279250,,9241.0
+[O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCCNc1ncccn1)c2cccc3cnccc23,0.61,MTQKDBPQBHRELV-UHFFFAOYSA-N,,,CHEMBL341876,,
+[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][N][C][=C][Branch1][Branch2][C][N][C][=Branch1][C][=O][C][N][=N][Ring1][#Branch2],COc1ccc2nc(C)cc(c2c1)n3cc(CNC(=O)C)nn3,1.6,SFCSGOORFFORDY-UHFFFAOYSA-N,,,CHEMBL1783112,,
+[O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][O][C][C][=Branch1][C][=O][N][C][Ring2][Ring2][=Branch1][=Ring1][#Branch1],Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14,2.23,LIBVHXXKHSODII-UHFFFAOYSA-N,,,CHEMBL2169920,,365066.0
+[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,2.37,GITVQUOQRHRGQQ-UHFFFAOYSA-N,,,CHEMBL1082983,,
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,3.29,BDGUZDOTNGSANE-SSDOTTSWSA-N,,,CHEMBL397237,,146974.0
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][C][C][Ring1][#Branch1],CCCS(=O)(=O)c1ccc(cc1)C(CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)N3CCCCCC3,3.32,SLLKAKKSWVMFOC-UHFFFAOYSA-N,,,CHEMBL1209820,,
+[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][S][\C][=C][\C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2],NC(=N)c1cc2c(\C=C\c3ccc4OCOc4c3)cccc2s1,2.2,BGFUKOBHJOFLNH-GQCTYLIASA-N,,,CHEMBL282625,,13853.0
+[O][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C(N1CCCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,2.6,FLDDBSYUKQDTDX-UHFFFAOYSA-N,,,CHEMBL2158816,,363404.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][Branch1][N][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1cc(O)c(nn1)c2ccccc2,0.69,GSAMTLKOPFKPGN-UHFFFAOYSA-N,,,CHEMBL260488,,162434.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],c1ccc2c(c1)nnn2c3ccncc3,1.69,VYPSCVFMEKLKGG-UHFFFAOYSA-N,,,CHEMBL2144949,,
+[C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],Cc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1,2.8,VIIPRIGPMMNKHX-UHFFFAOYSA-N,,,CHEMBL1957851,,345779.0
+[N][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1nc(O)cc(n1)c2ccc(O)cc2,1.05,HIFUKDKBFTVKPP-UHFFFAOYSA-N,,,CHEMBL2205493,,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCc1ccccc1)c2cccnc2Oc3ccccc3,3.0,WKEHRSGEQPYYPS-UHFFFAOYSA-N,,,CHEMBL168418,,100769.0
+[C][C][Branch1][C][C][C][N][C][=N][C][=Branch2][Ring1][C][=N][C][Branch1][#Branch2][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][Ring1][O][N][C][#N],CC(C)CNc1nc(nc(N2CC(O)C2)c1N)C#N,2.0,WQUSEUSKTYYESC-UHFFFAOYSA-N,,,CHEMBL474830,,173479.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1],CN(C)C(=O)N1CCC(CC1)C(=O)NCc2cccs2,1.1,CQMFOVQUSIYPNP-UHFFFAOYSA-N,3239396.0,"CID is 3239396,compound_name is N~1~,N~1~-dimethyl-N~4~-(thien-2-ylmethyl)piperidine-1,4-dicarboxamide,cid_paras is 3239396,Molecular_Weight is 295.4,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 295.13544809,Monoisotopic_Mass is 295.13544809,Topological_Polar_Surface_Area is 80.9,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 354.0,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",CHEMBL1715438,,
+[C][N][Branch2][Ring2][#C][C][=C][C][=N][C][Branch2][Ring2][Ring1][N][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)C(=O)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,2.2,GDSMXJSCOHGIGX-UHFFFAOYSA-N,,,CHEMBL1762542,,324252.0
+[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Fc1ccc(cc1Cl)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.98,MSTDPKUXQYECFM-UHFFFAOYSA-N,,,CHEMBL1209657,,
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)[N+](=O)[O-],4.1,FPOGXYDWGZGUBR-UHFFFAOYSA-N,,,CHEMBL360106,,108372.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][NH1][N][=N][Ring1][Branch1],Clc1ccc(cc1)c2c[nH]nn2,2.97,CGWXLIIVSXHAOP-UHFFFAOYSA-N,,,CHEMBL196516,,118669.0
+[C][O][C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1],COc1cc(cc2cnc(Nc3ccc(cc3)[C@@H](C)NC(=O)C)nc12)c4ccncc4,2.73,VTMWOMKMTOKMTQ-OAHLLOKOSA-N,,,CHEMBL2335907,,380345.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring1][S],CC(C)N1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12,3.97,NVOYJULYXVPERE-UHFFFAOYSA-N,,,CHEMBL84597,,
+[C][C][C][C][C][C][C][C][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][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][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][N][N][C][=Branch1][C][=O][C][N][C][Ring2][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O],CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O,-0.94,DOAKLVKFURWEDJ-RWDRXURGSA-N,16134395.0,"This molecule is a polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue. It has a role as an antibacterial drug, a bacterial metabolite and a member of calcium-dependent antibiotics. It is a lipopeptide, a macrolide, a heterodetic cyclic peptide, a macrocycle and a lipopeptide antibiotic.",CHEMBL387675,,
+[C][C@H1][Branch2][Ring1][P][N][C][=N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4,2.68,ODONICFHLYWURU-LBPRGKRZSA-N,,,CHEMBL1088030,,215241.0
+[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],CC(C)N1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,1.44,CZEDAPGUDUPBHW-UHFFFAOYSA-N,11575878.0,"cid is 11575878,compound_name is N-(2-aminophenyl)-4-{5-[(4-isopropylpiperazin-1-yl)methyl]-3-methylpyridin-2-yl}benzamide,cid_paras is 11575878,Molecular_Weight is 443.6,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 443.26851069,Monoisotopic_Mass is 443.26851069,Topological_Polar_Surface_Area is 74.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 612,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",CHEMBL258176,,160007.0
+[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)COc2cccc3[nH]c4ccccc4c23,3.27,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,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],NC1(CCC1)c2ccc(cc2)c3nc4ccccc4cc3c5ccccc5,3.6,HYGFBWZFNKCVQF-UHFFFAOYSA-N,,,CHEMBL2035017,,352555.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch2][C][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][C][C][C][Ring1][Ring2],OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCC6,1.33,VLSZKRISTGXFJW-UHFFFAOYSA-N,,,CHEMBL2177605,,366506.0
+[O][=C][N][C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][C][=N][C][=C][C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S][C][#N],O=C1Nc2cc(ccc2C1c3ncnc4cc(OCCCN5CCOCC5)ccc34)C#N,2.99,DKBVYQIECVHAPR-UHFFFAOYSA-N,21717212.0,"cid is 21717212,compound_name is 3-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-2,3-dihydro-1H-indole-6-carbonitrile,cid_paras is 21717212,Molecular_Weight is 429.5,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 429.18008961,Monoisotopic_Mass is 429.18008961,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 705.0,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",CHEMBL606052,,212476.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(C2)c3ccc(Cl)c(Cl)c3)cc1,3.93,QZVWPVJWWJFKGJ-UHFFFAOYSA-N,,,CHEMBL91023,,
+[C][C][C@H1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring2][Ring1][=O],CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O,3.14,XQVVPGYIWAGRNI-JOCHJYFZSA-N,11364421.0,This molecule is under investigation in clinical trial NCT00376623 (Efficacy and Safety of This molecule in Advanced or Metastatic Non Small Cell Lung Cancer).,CHEMBL513909,,
+[C][C][C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1],CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13,2.39,TUOSCZDRWRYPRS-UHFFFAOYSA-N,,,CHEMBL113690,,
+[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][S][Ring1][P],NC(=N)c1cc2c(OCc3ccccc3)cccc2s1,1.16,BMADCBRXHDOABZ-UHFFFAOYSA-N,,,CHEMBL598191,,211728.0
+[O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,2.1,DGENZVKCTGIDRZ-UHFFFAOYSA-N,11595431.0,This molecule is an aromatic amine.,CHEMBL207881,,126320.0
+[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch2][Ring1][C][C@@H1][C][C@H1][Branch1][Branch1][O][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=N][Ring2][Ring1][=C],CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1,3.87,WAAZWZXNFNZGJV-NGIYPOHESA-N,,,CHEMBL274713,,156373.0
+[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][N][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][O][C][C][C][=C][C][=C][S][Ring1][Branch1],Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3cccs3,2.78,YCLREGRRHGLOAK-UHFFFAOYSA-N,11844916.0,This molecule has been used in trials studying the treatment of Skin Infection.,CHEMBL488937,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1],Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ccnc(Cl)n4,3.1,BFIIANMKQVNCOV-UHFFFAOYSA-N,,,CHEMBL185328,,110879.0
+[O][C][=Branch1][C][=O][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,1.79,LZYWSNBLTBFPDC-NVXWUHKLSA-N,11610354.0,"cid is 11610354,compound_name is 2-((1R,2R)-2-(5-chloro-1H-indole-2-carboxamido)-2,3-dihydro-1H-inden-1-yl)acetic acid,cid_paras is 11610354,Molecular_Weight is 368.8,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 368.0927701,Monoisotopic_Mass is 368.0927701,Topological_Polar_Surface_Area is 82.2,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 557,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",CHEMBL1083942,,222116.0
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C],COc1ccc(cc1Cl)C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,3.74,CBWRUNBHLXXKIT-UHFFFAOYSA-N,,,CHEMBL2171017,,365586.0
+[O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34,1.85,PVJNMWAQIUNUKH-QFIPXVFZSA-N,,,CHEMBL1945041,,343334.0
+[C][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2,3.6,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][C][=C][Branch2][Ring2][Ring1][C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=N][=N][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][O],Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1,3.56,ZWCOUICPAQBKJI-UHFFFAOYSA-N,,,CHEMBL2088100,,358523.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.76,NBLFFMILGMAYPO-OPVJXMOQSA-N,,,CHEMBL1223951,,228446.0
+[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][#N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],COc1cc(Nc2c(cnc3cc(OC)c(OC)cc23)C#N)cc(OC)c1,3.5,QSVJJSNSEULONW-UHFFFAOYSA-N,,,CHEMBL84803,,46075.0
+[C][C][C][=C][Branch2][Ring1][#C][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][O][N][=Ring2][Ring1][#Branch1],Cc1cc(CNc2ncc(Br)c(Nc3cc([nH]n3)C4CC4)n2)on1,3.43,MJQVDJSEAMOVCO-UHFFFAOYSA-N,,,CHEMBL497854,,187074.0
+[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],CCCCC1(CC)C(=O)NC(=O)NC1=O,1.5,STDBAQMTJLUMFW-UHFFFAOYSA-N,6473.0,This molecule is a member of barbiturates.,CHEMBL404422,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4CC(=O)N,2.64,CFQAZHZKWMMXOV-AWEZNQCLSA-N,,,CHEMBL377772,,127773.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],COc1cc2ncnc(NCc3cccc(C)c3)c2cc1OC,3.5,QSPYRNNXWWNWNG-UHFFFAOYSA-N,,,CHEMBL93173,,52195.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=N][C][Branch1][C][N][=N][Ring1][Branch2],COc1ccc(cc1)c2cc(O)nc(N)n2,1.52,RHUOPLLLMLLDEH-UHFFFAOYSA-N,,,CHEMBL2022881,,350660.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][#C],OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc4ccccc4)c2)nc1,2.7,GDIONXWSZRJUGV-UHFFFAOYSA-N,,,CHEMBL194102,,116678.0
+[O][C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,3.64,OJDVPOOGBKNXRM-UHFFFAOYSA-N,,,CHEMBL233658,,146459.0
+[C][O][C@@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][=N][NH1][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5,2.0,XKFTZKGMDDZMJI-HSZRJFAPSA-N,11442891.0,This molecule is a member of piperazines.,CHEMBL402548,,
+[C][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.25,GQYTWMORXNLJCB-LJAQVGFWSA-N,,,CHEMBL1951909,,344946.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][\C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C],Cc1ccc(cc1)S(=O)(=O)Nc2ccc(\C=C\C(=O)Nc3ccccc3N)cc2,2.82,WBGXKEVRNQTTMO-XNTDXEJSSA-N,,,CHEMBL148313,,88974.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],Clc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,2.63,MSZAMNQPWRCIKI-UHFFFAOYSA-N,,,CHEMBL1289466,,
+[C][C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)N(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,2.33,BKUBTORKXDPOIU-UHFFFAOYSA-N,,,CHEMBL1800658,,
+[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)Cc1cccc2ccccc12,2.83,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][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][C][C][C][N][Ring1][Branch2][Ring1][Branch1],CCOc1ccc(cc1)c2cnc3CCCn23,2.65,BNHBFAPJZHNXTE-UHFFFAOYSA-N,,,CHEMBL1620331,,
+[C][C@@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][#N],C[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N,3.1,DPGSGMKMVPXXPU-FVQBIDKESA-N,,,CHEMBL2164679,,364638.0
+[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,3.2,TVFKOQNEHZEDOF-UHFFFAOYSA-N,,,CHEMBL2098183,,
+[C][N][C][=C][N][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CNC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,1.86,LIRGOEPJYUZGAZ-UHFFFAOYSA-N,,,CHEMBL274567,,3216.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C],CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(NC4CC4)n5ncc(C#N)c5n3,-0.87,FXZDYVDTIVZZCX-UHFFFAOYSA-N,,,CHEMBL2062585,,355975.0
+[C][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N(C)C,3.7,MQFKIDUREUWWAN-UHFFFAOYSA-N,,,CHEMBL179993,,108357.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][N][N][=C][Branch1][P][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47,3.09,UNSGOTITAWKECZ-UHFFFAOYSA-N,,,CHEMBL1213118,,226770.0
+[O][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][#N],Oc1cccc2ccc(nc12)C#N,1.81,KUQKKIBQVSFDHX-UHFFFAOYSA-N,,,CHEMBL2321985,,
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][=Branch2],COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4OC)cc1,3.14,IRDZVVVHPQDNBN-UHFFFAOYSA-N,,,CHEMBL2335866,,380304.0
+[N][C][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1],NCCCCCc1c[nH]c2ccc(F)cc12,0.6,GBOWZEQKUVRLJV-UHFFFAOYSA-N,,,CHEMBL1630742,,316136.0
+[C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C(=O)N(Cc2ccc(cc2)C(=O)O)C(=O)c3cc(ccc13)C#CCc4ccccc4,2.5,FLTYDFYSVZBKOB-UHFFFAOYSA-N,,,CHEMBL496942,,
+[C][O][C][=C][Branch2][=Branch1][Ring2][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S+1][Branch1][C][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][#N],COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)c4ccc(O)cc4[S+](C)[O-])c5ccc(Cl)c(Cl)c5)C#N,3.5,SNSNHGOUWRDCTI-HMCYNBTRSA-N,,,CHEMBL130902,,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][=O],CN1C(=O)N(C)c2ncn(C)c2C1=O,-0.03,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][N][C][=Branch2][Ring1][#C][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][=N][C][#N],Cn1c(ccc1c2cc(F)c3NC(=O)C(C)(C)c3c2)C#N,3.21,KIOOLNRTWPFVHX-UHFFFAOYSA-N,11543746.0,"cid is 11543746,compound_name is 5-(7-fluoro-3,3-dimethyl-2-oxo-1H-indol-5-yl)-1-methylpyrrole-2-carbonitrile,cid_paras is 11543746,Molecular_Weight is 283.30,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 283.11209024,Monoisotopic_Mass is 283.11209024,Topological_Polar_Surface_Area is 57.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 497,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",CHEMBL407848,,166797.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch2],CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CCC#N)c3cc(Cl)ccc3Cl)cc1,2.1,ZCMULLRERXYJLF-UHFFFAOYSA-N,6538982.0,"cid is 6538982,compound_name is 4,6-Bis anilino pyrimidine deriv. 14,cid_paras is 6538982,Molecular_Weight is 501.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 11,Exact_Mass is 500.1494295,Monoisotopic_Mass is 500.1494295,Topological_Polar_Surface_Area is 97.5,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 642,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",CHEMBL317378,,58533.0
+[O][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C][C][C][C][Ring2][Ring1][#Branch2],OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1,0.26,GUHUHCDILUWHDD-UHFFFAOYSA-N,11625340.0,"cid is 11625340,compound_name is 2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-((1-hydroxycycloheptyl)methyl)benzamide,cid_paras is 11625340,Molecular_Weight is 392.8,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 392.1251329,Monoisotopic_Mass is 392.1251329,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 619,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",CHEMBL560423,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2,3.0,SBPRIAGPYFYCRT-UHFFFAOYSA-N,5684.0,This molecule is a member of piperazines.,CHEMBL31354,,14266.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O],Fc1ccccc1NC(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4NC2=O,4.0,MTPVBMVUENFFLL-HXUWFJFHSA-N,5279172.0,"This molecule is under investigation in clinical trial NCT00416442 (Safety, Tolerability and Pharmacokinetic Study of Single and Multiple Intravenous Doses of RSV604 in Healthy Subjects.).",CHEMBL223402,,
+[C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.6,OTDSFZWENWUAKU-NZQKXSOJSA-N,,,CHEMBL2179273,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2],CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3sccc3[nH]2,3.1,FERSVQMGZUZBGA-HNNXBMFYSA-N,,,CHEMBL374656,,
+[C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][=Branch1][C][=O][O],Cc1cccc(Br)c1C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O,-0.13,PBBGMISRCMPMRC-IBGZPJMESA-N,,,CHEMBL309222,,46050.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Ring2][Ring1][Branch2][=Ring1][#Branch2],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NS(=O)(=O)C)sc13,0.92,GOFYUEAKHHJNFS-MRVPVSSYSA-N,,,CHEMBL429682,,165298.0
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][C@@][Ring1][Branch1][C][C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring2][Ring1][Ring1],Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@@H](CC4)c5nnn[nH]5)c2,1.4,BHPNEZLHOOORFD-CAJLXGCNSA-N,,,CHEMBL2178370,,366877.0
+[Br][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1],Brc1cnc(NCc2ccccc2)nc1Nc3cc([nH]n3)C4CC4,4.11,IZEZSPVHWUPXAH-UHFFFAOYSA-N,,,CHEMBL496483,,187075.0
+[C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1],Cc1ccc(cc1NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N5CC6CNCC(C5)O6,2.12,XYNNEMHCLNODBL-UHFFFAOYSA-N,,,CHEMBL550637,,
+[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@@]4(C)C=CC(=O)C=C14,2.12,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@H1][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCN(C)CC3)c4ccc(F)cn4,2.9,RIZYPSQRIHNRNS-AWEZNQCLSA-N,,,CHEMBL1087268,,215279.0
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cccc6[nH]ncc56,3.23,QLFGDTPACJHLRY-UHFFFAOYSA-N,,,CHEMBL1269858,,232192.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O],Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O,3.8,MTPVBMVUENFFLL-UHFFFAOYSA-N,5279172.0,"This molecule is under investigation in clinical trial NCT00416442 (Safety, Tolerability and Pharmacokinetic Study of Single and Multiple Intravenous Doses of RSV604 in Healthy Subjects.).",CHEMBL202626,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][C][N],CN1C(=O)C=C(CCc2ccc3cc[nH]c3c2)N=C1N,2.1,IEVOMHWKXAILLY-UHFFFAOYSA-N,11565240.0,"cid is 11565240,compound_name is 2-Amino-6-[2-(1H-indol-6-yl)ethyl]-3-methylpyrimidin-4(3H)-one,cid_paras is 11565240,Molecular_Weight is 268.31,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 268.13241115,Monoisotopic_Mass is 268.13241115,Topological_Polar_Surface_Area is 74.5,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 457,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",CHEMBL237891,,150054.0
+[C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=C][N][Ring2][Ring1][#Branch2],CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4cccc(Cl)c4)nc3N1,3.6,ZJYSQSOCUATSOV-UHFFFAOYSA-N,,,CHEMBL1567398,,
+[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][S][C][=C][C][=Ring1][Branch1][Cl],Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nc(cs2)c3sccc3Cl,2.11,XZCBMBTUYMYVPQ-UHFFFAOYSA-N,,,CHEMBL1580660,,307068.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccccc3C)c2cc1OC,3.4,JNNOHWDGLCJHHQ-UHFFFAOYSA-N,,,CHEMBL480057,,177368.0
+[N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@][Branch1][=N][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],N[C@@H](Cc1cccs1)C(=O)N[C@]2(C[C@H]2c3ccccc3)C#N,1.5,FUYOZZGSCQXNCB-YQQAZPJKSA-N,24822701.0,"cid is 24822701,compound_name is Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide,cid_paras is 24822701,Molecular_Weight is 311.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 311.10923335,Monoisotopic_Mass is 311.10923335,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 468.0,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",CHEMBL1080786,,216782.0
+[C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,3.96,APLGQRPVXWWNAW-UHFFFAOYSA-N,,,CHEMBL424451,,78538.0
+[C][C][=C][N][Branch2][Ring1][P][C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring2][Ring1][O][=O],CC1=CN(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)C(=O)NC1=O,3.04,UVSXXFBEAJISCP-UHFFFAOYSA-N,,,CHEMBL2179287,,
+[O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4)c1,3.07,HPLNIEBBVCFTRV-UHFFFAOYSA-N,,,CHEMBL1824363,,334071.0
+[C][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][C][N][C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC1=CC(=O)CNC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,2.49,MMOHLOVDPKIQDH-QGZVFWFLSA-N,,,CHEMBL2335906,,380344.0
+[C][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][=C],CN1CCOc2cc(COc3ccccc3)cnc12,3.3,XAGOQHLVLYAAMO-UHFFFAOYSA-N,,,CHEMBL1681799,,
+[O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O[C@H](CNC(=O)c1c[nH]nc1C2CC2)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,3.15,NDXPOARUSJMOJN-CQSZACIVSA-N,,,CHEMBL2207661,,370395.0
+[C][C][O][C][=N][O][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12,4.23,DKSVBVKHUICELN-UHFFFAOYSA-N,504457.0,"This molecule is an antiviral for the treatment of HRV, the common cold virus, known to cause significant clinical complications in sufferers of Asthma and Chronic Obstructive Pulmonary Disease.",CHEMBL2062774,,
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][S][C][=N][Ring1][Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cscn4,0.02,NFSUCTUBXVJXNX-UHFFFAOYSA-N,,,CHEMBL1829257,,334638.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][S][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][N][=C][Ring2][Ring1][Ring1][Ring1][S],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CCC(F)(F)CC4)nc23,1.42,DUKRHIGFPRWONF-FRJWGUMJSA-N,,,CHEMBL1933592,,
+[O][C@@H1][Branch2][Ring1][N][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34,1.63,FSADUXJHZQYIQE-QHCPKHFHSA-N,,,CHEMBL1944690,,343181.0
+[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],CC(C)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,3.55,AVKGWXGSJRJBHL-UHFFFAOYSA-N,,,CHEMBL419951,,69732.0
+[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C(F)(F)F)S(=O)(=O)C,3.33,ZULMZWKMOGKZGW-UHFFFAOYSA-N,,,CHEMBL524645,,182748.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(Cc3ccccc3)C2,2.01,GSHIVNXVDFLKOX-NYVOZVTQSA-N,,,CHEMBL1950727,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][P],CN1CCN(CC1)C(=O)Cc2csc(NS(=O)(=O)c3cccc(Cl)c3C)n2,0.57,YDPRNGAPPNPYQQ-UHFFFAOYSA-N,6918651.0,"cid is 6918651,compound_name is 3-chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,cid_paras is 6918651,Molecular_Weight is 429.0,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 428.0743606,Monoisotopic_Mass is 428.0743606,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 622,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",CHEMBL463978,,187309.0
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][O],CCOC(=O)c1cnc2c(N)cccc2c1O,0.9,MWDVCRZYDCOMAK-UHFFFAOYSA-N,,,CHEMBL103482,,
+[C][N][Branch2][Ring2][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCOCC4)n1)c5cc(CO)ccc5C,3.3,YBAPRJNUZFLUMB-UHFFFAOYSA-N,,,CHEMBL1762538,,324248.0
+[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,-1.08,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,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],NS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,2.7,NKORVPQBJCGYEC-UHFFFAOYSA-N,,,CHEMBL73303,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-0.87,JCBVIKZBKZLYFN-UHFFFAOYSA-N,,,CHEMBL1951079,,344732.0
+[C][C][=C][C][Branch2][Ring1][P][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O],Cc1cc(CN2Cc3cccnc3CC2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,1.15,VVAMVPWLMUAPRN-UHFFFAOYSA-N,,,CHEMBL1643203,,317249.0
+[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],C1CN2CCC1C(C2)c3oc(nn3)c4oc(cc4)c5cccnc5,1.2,UJAGUKYONYCFSM-UHFFFAOYSA-N,11508058.0,"cid is 11508058,compound_name is 2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-(5-pyridin-3-ylfuran-2-yl)-1,3,4-oxadiazole,cid_paras is 11508058,Molecular_Weight is 322.4,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 322.14297583,Monoisotopic_Mass is 322.14297583,Topological_Polar_Surface_Area is 68.2,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 443,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",CHEMBL2069929,,356974.0
+[O][=C][Branch1][O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc(cs4)c5ccccc5,3.5,NEWCBLDMKSRBBC-WOJBJXKFSA-N,,,CHEMBL2069324,,357543.0
+[N][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccsc4,3.18,JMKRWEORSOHILW-UHFFFAOYSA-N,,,CHEMBL2012857,,348861.0
+[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2],CCc1cccc(CC)c1NC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3C2,3.31,OBWNXGOQPLDDPS-UHFFFAOYSA-N,,,CHEMBL363160,,115885.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][F][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N)c(F)c3)ncc2F,3.14,WIDBHTRKXQCNBH-UHFFFAOYSA-N,,,CHEMBL455429,,170884.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][=C][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][#Branch2],[O-][N+](=O)c1cc(C(=O)NCC=C)c2N=C(Nc3ccc(Cl)c(Cl)c3)NC(=O)c2c1,2.7,VUBILPOZTRGZJK-UHFFFAOYSA-N,135665263.0,This molecule is a member of quinazolines.,CHEMBL586058,,203390.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],c1ccc(cc1)c2cn3ccccc3n2,2.9,KDHWCFCNNGUJCP-UHFFFAOYSA-N,,,CHEMBL1720835,,
+[C][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],COC[C@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,1.46,FUCKCIVGBCBZNP-MRXNPFEDSA-N,11547499.0,This molecule has been used in trials studying the treatment of Osteoarthritis.,CHEMBL1823817,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F],FC(F)(F)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F,1.8,GHMKQBWHPQMXSH-UHFFFAOYSA-N,,,CHEMBL336546,,77441.0
+[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][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,1.55,XWLXKKNPFMNSFA-HGQWONQESA-N,64718.0,This molecule is a carbonyl compound.,CHEMBL1201391,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC4CCCCC4)c1,1.55,ZKZMTIDHRGLEJP-RUYXUALKSA-N,,,CHEMBL1223816,,228402.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][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],Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4,4.13,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,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)c1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.83,UMSPPMMERAOIRT-UHFFFAOYSA-N,,,CHEMBL2158822,,363410.0
+[C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S][O][C],COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1OC,3.4,TZMIRXLCTZAZRD-UHFFFAOYSA-N,,,CHEMBL182682,,108381.0
+[C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],CCN1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,1.2,BCXCWJVLSDITQU-UHFFFAOYSA-N,11633344.0,"cid is 11633344,compound_name is N-(2-aminophenyl)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-3-methylpyridin-2-yl}benzamide,cid_paras is 11633344,Molecular_Weight is 429.6,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 429.25286063,Monoisotopic_Mass is 429.25286063,Topological_Polar_Surface_Area is 74.5,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 585,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",CHEMBL255244,,160066.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3snc(C)c3C(=O)N2Cc4ccccc4,1.61,NTQOGRLUBILFEL-UHFFFAOYSA-N,10390836.0,"cid is 10390836,compound_name is N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide,cid_paras is 10390836,Molecular_Weight is 489.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 9,Exact_Mass is 489.21984642,Monoisotopic_Mass is 489.21984642,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 763,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",CHEMBL1829430,,334750.0
+[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S],CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,1.32,IITATKCUYSUFMF-UHFFFAOYSA-N,,,CHEMBL1454596,,
+[Cl][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1],Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1,2.28,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][=C][C][=N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][=N][C][Branch1][C][C][=C][Ring1][O][C][=C][Ring1][#C][C],Cc1cc2nc(NC(=N)N)nc(C)c2cc1C,0.7,JFQDHSRWWLJCBV-UHFFFAOYSA-N,2853458.0,This molecule is a member of quinazolines.,CHEMBL528724,,206261.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch2][Ring2][Branch2][C][C][C@H1][C][C][C@H1][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)C(=O)CC(C)C,1.82,LSXUTRRVVSPWDZ-MKKUMYSQSA-N,25022340.0,"This molecule is an orally available mimetic of the natural second mitochondrial-derived activator of caspases (Smac) and inhibitor of Inhibitor of Apoptosis Proteins (IAPs), with potential immunomodulating, apoptotic-inducing, chemo-radio-sensitizing and antineoplastic activities. Upon oral administration,xevinapant targets and binds to the Smac binding groove on IAPs, including the direct caspase inhibitor X chromosome-linked IAP (XIAP), and the cellular IAPs 1 (c-IAP1) and 2 (c-IAP2). This inhibits the activities of these IAPs and promotes the induction of apoptosis. Additionally, as xevinapant inhibits the activity of IAPs, it may work synergistically with cytotoxic drugs and/or radiation to overcome tumor cell resistance to apoptosis. As IAPs regulate nuclear factor-kappa B (NFkB) signaling pathways, which drives the expression of genes involved in immune and inflammatory responses, xevinapant may enhance anti-tumor immune responses when administered with certain immunomodulating agents, such as immune checkpoint inhibitors. IAPs are overexpressed by many cancer cell types and suppress both intrinsic and extrinsic apoptosis by binding to and inhibiting active caspases via their baculoviral lAP repeat (BIR) domains. They contribute to chemo-radio-resistance of cancer cells to certain cytotoxic agents and radiation, promote tumor cell survival and are associated with poor prognosis in certain types of cancer. SMAC, a pro-apoptotic mitochondrial protein, is an endogenous inhibitor of the IAPs family of cellular proteins.",CHEMBL2158051,,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][#N],Cc1nc(C)c(s1)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N,2.0,NITBWRSUGPDTIJ-AWEZNQCLSA-N,,,CHEMBL551060,,198135.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][C][C][C][N][Ring1][Branch1][C][=Ring1][Branch2][Br],COc1ccc(cc1)c2nc3CCCn3c2Br,3.3,UQKXSDIJXQMRLG-UHFFFAOYSA-N,,,CHEMBL1619466,,
+[O][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccc(cc1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.17,VNYAKKUPVDUAEG-SANMLTNESA-N,,,CHEMBL2158771,,363375.0
+[C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][P],CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,2.11,XXPANQJNYNUNES-AWEZNQCLSA-N,55993.0,This molecule is the S enantiomer of nomifensine. It is an enantiomer of a (R)-nomifensine.,CHEMBL51697,,26796.0
+[C][N][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N][C][#N],Cn1c(ccc1c2ccc3NC(=O)OC(C)(C)c3c2)C#N,2.85,JMUPKDBUVCZLQS-UHFFFAOYSA-N,,,CHEMBL67860,,37899.0
+[C][N][Branch2][Ring1][Ring2][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CN([C@H](CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3,3.42,AEJOEPSMZCEYJN-HXUWFJFHSA-N,3082718.0,This molecule is a member of acetamides.,CHEMBL38576,,18727.0
+[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][P],Cn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,3.8,JPDVZFGZORGXAL-UHFFFAOYSA-N,10892838.0,"cid is 10892838,compound_name is N-(9-Methyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide,cid_paras is 10892838,Molecular_Weight is 329.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 329.152812238,Monoisotopic_Mass is 329.152812238,Topological_Polar_Surface_Area is 46.9,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 462,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",CHEMBL118973,,69627.0
+[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],OC(c1ccccc1)c2ccc3C(=O)C=C(Nc3c2)c4cccnc4,2.27,JUCHZXYUHOLVCC-UHFFFAOYSA-N,,,CHEMBL1645496,,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(C)COc1ccc(cc1C#N)c2nc(C)c(s2)C(=O)O,0.94,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,,
+[O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1cccc(CNCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34,0.69,QFGOTCHUFZRMMD-QFIPXVFZSA-N,,,CHEMBL1945042,,343335.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][N],CN1C(=O)C=C(CCc2cccc(c2)c3cccnc3)N=C1N,2.5,JKPVKTCZXDPUPX-UHFFFAOYSA-N,11587584.0,"cid is 11587584,compound_name is 6-(3-(pyridin-3-yl)phenethyl)-2-amino-3-methylpyrimidin-4(3H)-one,cid_paras is 11587584,Molecular_Weight is 306.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 306.14806121,Monoisotopic_Mass is 306.14806121,Topological_Polar_Surface_Area is 71.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 499,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",CHEMBL235753,,150056.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1,2.97,TZHCXOMEOHEZDX-UHFFFAOYSA-N,,,CHEMBL257553,,
+[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S],CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4ccncc4C3)c(F)c2,3.02,AKRSGQPSZWNVSP-INIZCTEOSA-N,23503611.0,"cid is 23503611,compound_name is N-[[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,cid_paras is 23503611,Molecular_Weight is 370.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 370.14411864,Monoisotopic_Mass is 370.14411864,Topological_Polar_Surface_Area is 74.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 577.0,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",CHEMBL335749,,
+[C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][Ring1][=C][N][Ring2][Ring1][#Branch2],CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4cccc(Br)c4)nc3N1,3.68,IQFOLMQRSFXDFG-UHFFFAOYSA-N,,,CHEMBL1397672,,260417.0
+[C][C][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][P][Ring1][#Branch1],CC(C)n1nc(c2ccc(C)cc2)c3c(N)ncnc13,3.2,MILDDBYLPYUFOX-UHFFFAOYSA-N,,,CHEMBL1785015,,
+[O][=C][C][C][O][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=C1CCOc2nc(OCc3ccccc3)ccc12,3.1,FEUUEDWGFHWSKC-UHFFFAOYSA-N,,,CHEMBL1682826,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,3.47,WEFRNUXPTYTOEU-UHFFFAOYSA-N,,,CHEMBL1783271,,327703.0
+[C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CC(C)N1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,2.77,ZNBMAQXAVPNARC-INIZCTEOSA-N,,,CHEMBL2036775,,353116.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C,1.47,MAJXWKOVYWMCLN-HFSMHLIXSA-N,,,CHEMBL1950853,,
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N][=N][Ring2][Ring1][Ring1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2,2.74,XLGNAHMZWBLDIJ-UHFFFAOYSA-N,,,CHEMBL510436,,170883.0
+[O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)[C@H](Cc1ccc(Cl)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.86,KCLONPRRKHVPLU-VWLOTQADSA-N,,,CHEMBL2158838,,363426.0
+[C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=C][Ring1][Branch2],Cc1cc(C)nc(N)c1,0.85,BRBUBVKGJRPRRD-UHFFFAOYSA-N,,,CHEMBL59925,,31217.0
+[C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C],C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,2.7,SCGCBAAYLFTIJU-CQSZACIVSA-N,46244454.0,This molecule is a member of indoles.,CHEMBL2325697,,377857.0
+[F][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=N][N][=C][Branch1][#Branch1][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2][F],Fc1cccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)c1F,3.6,DZXZQRMALFTZJB-UHFFFAOYSA-N,,,CHEMBL2346969,,381543.0
+[C][C][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc2ccc(F)cc2F,1.93,BZPYOMQCTNFFHL-UHFFFAOYSA-N,,,CHEMBL124842,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C@@][Branch1][C][O][C][C][C@H1][Branch1][Branch1][C][C][Ring1][#Branch1][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],COc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,1.72,NXZNYBUBXWWKCP-DNRQZRRGSA-N,11527661.0,This molecule is a CCR2 antagonist for Inflammation-driven Diseases.,CHEMBL1963131,,346066.0
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCN4CCCCC4)c5ccc(Cl)cc5,2.4,GWYVKALUKYVOPI-QFIPXVFZSA-N,,,CHEMBL2325729,,377889.0
+[C][N][Branch1][C][C][C][C][N][C][=C][C][=Branch2][Ring1][Branch2][=N][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCNc1cc(nc2cc(nn12)c3ccc(F)cc3)c4ccccc4,4.5,KTSGRIPMZQSHQN-UHFFFAOYSA-N,,,CHEMBL1857945,,
+[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=S(=O)(Nc1cccnc1)c2ccc3OCCOc3c2,1.34,GRFWQYYCJZWWQT-UHFFFAOYSA-N,722533.0,"CID is 722533,compound_name is N-(pyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide,cid_paras is 722533,Molecular_Weight is 292.31,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 292.05177804,Monoisotopic_Mass is 292.05177804,Topological_Polar_Surface_Area is 85.9,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 423.0,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",CHEMBL1522360,,
+[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)c2ccccc2,0.22,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,,
+[O][C][C@H1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][N][=N][C][=C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccccc5)nc(SCCC(F)(F)F)nc23,4.06,VKNLUKUDQMURBO-LMWURNKKSA-N,,,CHEMBL249584,,156376.0
+[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch1],CC(=O)NCc1ccc(CN2CCN(CC2)c3ccc(F)cc3F)cc1,2.5,FQNKXHSTVKSMDH-UHFFFAOYSA-N,10428534.0,"cid is 10428534,compound_name is N-{4-[4-(2,4-Difluoro-phenyl)-piperazin-1-ylmethyl]-benzyl}-acetamide,cid_paras is 10428534,Molecular_Weight is 359.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 359.18091869,Monoisotopic_Mass is 359.18091869,Topological_Polar_Surface_Area is 35.6,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 448,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",CHEMBL352576,,
+[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(N1CCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,2.52,WKFOEHYWYDEVCS-UHFFFAOYSA-N,,,CHEMBL1946028,,343756.0
+[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1],Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5,1.77,SZEATWKNDKWXLO-UHFFFAOYSA-N,,,CHEMBL393717,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cn3)N4CCOCC4,2.4,UUHAXNMQKOBKMS-UHFFFAOYSA-N,,,CHEMBL2036572,,352988.0
+[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][#C][Ring1][=Branch1],CN(C)CCC=C1c2ccccc2COc3ccccc13,2.15,ODQWQRRAPPTVAG-UHFFFAOYSA-N,3158.0,This molecule is a tricyclic antidepressant that widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations but is a rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL1628227,,
+[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1,3.63,BTIHMVBBUGXLCJ-OAHLLOKOSA-N,160355.0,"This molecule is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.",CHEMBL14762,,
+[N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NCC(O)(c1ccccc1)c2ccccc2,0.9,QFWZRNZLPMDFNA-UHFFFAOYSA-N,,,CHEMBL268263,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Branch2],[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccncc3)N4C(=O)CCC4=O)cc2,3.88,JANZXFNVGRNHEL-UHFFFAOYSA-N,,,CHEMBL335550,,
+[C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][=Branch2][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C],CC(Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C,3.6,CPRAGQJXBLMUEL-UHFFFAOYSA-N,9907093.0,This molecule is a pyridopyrimidine.,CHEMBL1972466,,346483.0
+[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][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][=Branch2][=N][Ring2][Ring1][=C],Cc1cc(N)c2cc(NC(=O)CC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,1.35,LRVAVDULSVIXOM-UHFFFAOYSA-N,15133384.0,"cid is 15133384,compound_name is N,N'-bis(4-amino-2-methylquinolin-6-yl)propanediamide,cid_paras is 15133384,Molecular_Weight is 414.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 414.18042397,Monoisotopic_Mass is 414.18042397,Topological_Polar_Surface_Area is 136,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 606,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",CHEMBL87266,,
+[C][O][C][=C][C][O][C][C@H1][O][C][=C][C][C@@H1][Branch2][Ring1][N][O][C][Ring1][Branch1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Ring1][=C][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][=Branch1][C][=C][C],COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C,3.57,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][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][Ring2][Ring1][Ring1],Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1,2.64,HJAGRTPTIMMQPY-UHFFFAOYSA-N,,,CHEMBL242541,,145703.0
+[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],Fc1ccc(cc1F)C(=O)Nc2ccc(Cl)nc2,3.31,GDGUOCFTHNGPBK-UHFFFAOYSA-N,,,CHEMBL402146,,159841.0
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P],CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1,3.66,SRAUODURYYKAAX-CYBMUJFWSA-N,10716132.0,"cid is 10716132,compound_name is (R)-N-[4-(Diethylsulfamoyl)-2-chlorophenyl]-2-hydroxy-2-methyl-3,3,3-trifluoropropionamide,cid_paras is 10716132,Molecular_Weight is 402.8,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 402.0627904,Monoisotopic_Mass is 402.0627904,Topological_Polar_Surface_Area is 95.1,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 578,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",CHEMBL74399,,39848.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1],COc1cc(F)ccc1c2cncc(c2)C3CCCN3,1.1,VZBXSRQRMPXTGG-UHFFFAOYSA-N,,,CHEMBL1779009,,326771.0
+[C][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][S],COc1ccc(Nc2ccccc2C(=O)O)cc1,1.2,AOTGWRVCPVLSPA-UHFFFAOYSA-N,,,CHEMBL1596993,,311165.0
+[C][N][Branch1][C][C][C][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN(C)CCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,1.4,RVLXAFFPKAXSFU-UHFFFAOYSA-N,,,CHEMBL2325993,,378079.0
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3ncc(C)nc13,3.5,SILWDMNSPADQHV-SNVBAGLBSA-N,,,CHEMBL403702,,165355.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][=C][C][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1,3.78,DBDUMMKYYKJJID-UHFFFAOYSA-N,24759094.0,"cid is 24759094,compound_name is n-(4,5-Dimethyl-1h-pyrazol-3-yl)-2-[2-methoxy-4-(7-methoxyquinolin-4-yloxy)phenyl]acetamide,cid_paras is 24759094,Molecular_Weight is 432.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 432.17975526,Monoisotopic_Mass is 432.17975526,Topological_Polar_Surface_Area is 98.4,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 623.0,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",CHEMBL2023483,,350919.0
+[C][C@H1][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=Branch2][N][C][C@@H1][Branch1][C][O][C][O][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,3.39,QYHMOKNPHPUZBC-XHDPSFHLSA-N,,,CHEMBL456801,,187197.0
+[C][C][C][S][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1c(cnn1[C@@H]2CC[C@H](CC2)C(=O)O)C(=O)NC3CCCCC3,1.03,HLKJXRGYFOSRLT-KOMQPUFPSA-N,,,CHEMBL2177612,,366513.0
+[C][=C][N][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1cnc2cccnc2c1,0.89,VMLKTERJLVWEJJ-UHFFFAOYSA-N,136070.0,This molecule is a naphthyridine.,CHEMBL450643,,
+[O][C][=C][Branch1][Ring1][C][#N][C][=Branch1][N][=N][C][=C][C][=N][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4CN5CCOCC5,2.0,HXUBMJGKOWFRSA-UHFFFAOYSA-N,,,CHEMBL1957377,,345598.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],CS(=O)(=O)C1(CCNCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,0.7,OEVJSSULLRZFHY-UHFFFAOYSA-N,,,CHEMBL2325706,,377866.0
+[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][N][O][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring1][#C],O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2,2.68,ACQBHJXEAYTHCY-UHFFFAOYSA-N,6422124.0,This molecule is an aromatic ketone.,CHEMBL14638,,5187.0
+[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)cc2s1,3.34,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][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N],CN(C)Cc1ccccc1Sc2ccc(C)cc2N,2.6,UABIXNSHHIMZEP-UHFFFAOYSA-N,,,CHEMBL22183,,9096.0
+[C][C][=C][C][Branch2][Ring1][P][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O],Cc1cc(CN2CCc3ccccc3C2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,2.63,KRPUFNAIBFHUHU-UHFFFAOYSA-N,,,CHEMBL1643199,,317245.0
+[C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,2.5,OBCYIDQCUJDTIC-UHFFFAOYSA-N,,,CHEMBL2010831,,348044.0
+[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][S][C][C][C][C][C][C][Ring1][=Branch2][=Ring1][=Branch1],O=C(N1CCCCC1)c2csc3CCCCc23,3.2,XVYNBKCSKMXDGF-UHFFFAOYSA-N,,,CHEMBL1526668,,293366.0
+[S][C][=N][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2],SC1=Nc2[nH]cnc2C(=O)N1,-1.48,XNHFAGRBSMMFKL-UHFFFAOYSA-N,,,CHEMBL218762,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O],Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)Nc4ccc(Cl)cc4)[C@@H](O)[C@H]3O,2.5,JHOPUUXSVMTKFA-NVQRDWNXSA-N,,,CHEMBL2170994,,365563.0
+[N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],N#Cc1cccc(c1)c2onc(n2)c3ccccn3,2.2,KZOBYFBUONCLFZ-UHFFFAOYSA-N,,,CHEMBL361795,,108681.0
+[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][C][C][Branch1][#Branch2][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2nccc(C(O)C3CC4(CCN3CC4)C=C)c2c1,2.08,FNBBFRCDCVFRON-UHFFFAOYSA-N,,,CHEMBL586906,,
+[C][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][#N][=C][Ring2][Ring1][O],Cn1cc(cn1)c2cccc(C[C@H](NC(=O)c3cc(nn3C)C(C)(C)C)C(=O)NCC#N)c2,2.6,MNHLKDOPYXSVAC-IBGZPJMESA-N,,,CHEMBL563471,,195874.0
+[O][C][=N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC1=NC(=O)C(N1)(c2ccccc2)c3ccccc3,2.41,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][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cn4,3.14,ZVDOVCKXUJFELK-VIFPVBQESA-N,,,CHEMBL457393,,187247.0
+[C][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CCC[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2,2.27,XQRRYJUZESLMDP-HNNXBMFYSA-N,15130831.0,"cid is 15130831,compound_name is 2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-pyrrolidin-1-ylmethyl-butyl)-acetamide,cid_paras is 15130831,Molecular_Weight is 357.3,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 7,Exact_Mass is 356.1422188,Monoisotopic_Mass is 356.1422188,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 374,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",CHEMBL105984,,63070.0
+[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,0.93,BXRUVICIPTZRAL-UHFFFAOYSA-N,15982533.0,"cid is 15982533,compound_name is 1-(2-{4-[(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-7-methoxyquinoxalin-2(1H)-one,cid_paras is 15982533,Molecular_Weight is 451.5,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 451.22195442,Monoisotopic_Mass is 451.22195442,Topological_Polar_Surface_Area is 88.5,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,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",CHEMBL1916542,,338834.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],CCN(CC)C(=O)c1ccc(cc1)C(N2CCNCC2)c3cccc4cccnc34,0.7,XLADLHOGPMXYHT-UHFFFAOYSA-N,,,CHEMBL129420,,75766.0
+[C][C][=C][C][=Branch2][Ring1][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][Branch1][Branch1][C][Ring1][S][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC1=C2C(=CC(=O)N1Cc3ccccn3)NN(C2=O)c4ccccc4Cl,0.2,DNKYHHFCPXKFIY-UHFFFAOYSA-N,17027464.0,"cid is 17027464,compound_name is 2-(2-chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione,cid_paras is 17027464,Molecular_Weight is 366.8,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 366.0883534,Monoisotopic_Mass is 366.0883534,Topological_Polar_Surface_Area is 65.5,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,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",CHEMBL1276946,,233630.0
+[C][O][C][=C][C][=C][N][=N][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],COc1ccc2N=NC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-0.65,NNEYFRCCTNHGER-UHFFFAOYSA-N,,,CHEMBL1916547,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Cc1ccccc1CN2CCC(CC2)N3CCC(CC3)N4C(=O)Nc5ccccc45,2.68,CWPKTBMRVATCBL-UHFFFAOYSA-N,,,CHEMBL522460,,182250.0
+[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CSc1ccccc1)N2CCN(CC2)c3ccccc3,3.2,LEYSMPANZFBHNT-UHFFFAOYSA-N,817623.0,"CID is 817623,compound_name is 1-(4-Phenylpiperazin-1-yl)-2-phenylsulfanylethanone,cid_paras is 817623,Molecular_Weight is 312.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 312.12963444,Monoisotopic_Mass is 312.12963444,Topological_Polar_Surface_Area is 48.8,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 343.0,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",CHEMBL1500992,,
+[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][O][O],CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O,0.72,HOFHLRCDGWSLHX-UHFFFAOYSA-N,,,CHEMBL2110791,,
+[O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCc1ccc(CNCCc2ccccn2)cc1)c3ccc(O)c4NC(=O)Sc34,-0.25,LKTUCRCSDXSENT-QFIPXVFZSA-N,,,CHEMBL1945034,,343327.0
+[Cl][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=N][C][=N][C][=C][C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCN5CCCC5)cc(OC6CCOCC6)c34,2.6,QPKZNXSXCNZSDC-UHFFFAOYSA-N,,,CHEMBL385563,,134730.0
+[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][#C][Ring1][#Branch1],CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12,-0.1,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,4421.0,"This molecule is a cream-colored powder. (NTP, 1992)",CHEMBL5,,
+[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][S][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][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4,4.3,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][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],CSc1ncccc1C(=O)NCC2CCCCC2,2.93,HTMBCOXHKJVSRZ-UHFFFAOYSA-N,2572037.0,"CID is 2572037,compound_name is N-(cyclohexylmethyl)-2-methylsulfanylpyridine-3-carboxamide,cid_paras is 2572037,Molecular_Weight is 264.39,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 264.12963444,Monoisotopic_Mass is 264.12963444,Topological_Polar_Surface_Area is 67.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 267.0,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 38.4[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1479580,,281360.0
+[C][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],Cc1c(F)cc(cc1c2ccc(cn2)C(=O)NCC(C)(C)C)C(=O)NC3CC3,3.5,KKYABQBFGDZVNQ-UHFFFAOYSA-N,11552706.0,This molecule is a phenylpyridine.,CHEMBL1088752,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1ccccc1C(=O)Nc2ccc(C)c(c2)N3C=Nc4ccc(cc4C3=O)N5CCN(C)CC5,2.93,UEAUYQCUAUXUNU-UHFFFAOYSA-N,,,CHEMBL2031224,,352007.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][Branch1][C][N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][N],COc1ccc(cc1)c2cc(N)n3ncc(C#N)c3n2,2.42,QHSBQHSGTFDHBA-UHFFFAOYSA-N,,,CHEMBL2062557,,355947.0
+[C][N][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,2.7,HYBCPKCAHCAFSQ-UHFFFAOYSA-N,6539027.0,"cid is 6539027,compound_name is Sulfonamide deriv. 3d,cid_paras is 6539027,Molecular_Weight is 437.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 437.16339418,Monoisotopic_Mass is 437.16339418,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 663,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",CHEMBL72548,,39478.0
+[C][O][C][C][C][C][C][=Branch1][=Branch1][=N][O][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F,1.55,CJOFXWAVKWHTFT-UHFFFAOYSA-N,,,CHEMBL1621884,,
+[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccccc4,2.68,KRBWMMUQSSQAQM-UHFFFAOYSA-N,,,CHEMBL474200,,178242.0
+[C][C][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],CCN1C2=NC(=O)N(C)C(=O)C2=Cc3ccccc13,1.1,XPADYKHELBQXCD-UHFFFAOYSA-N,,,CHEMBL472210,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3,3.01,OWBNNDBFOXLSDO-UHFFFAOYSA-N,,,CHEMBL480200,,178151.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1],NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cn1,1.51,IHHVZLHQDBHJII-VQFNDLOPSA-N,,,CHEMBL1224285,,
+[C][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#Branch2][C][C][N][C][=Branch1][Branch2][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5,3.6,DHCOPPHTVOXDKU-UHFFFAOYSA-N,9896267.0,"This molecule has been used in trials studying the treatment of Asthma and Pulmonary Disease, Chronic Obstructive.",CHEMBL217899,,
+[C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],CCCN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)n2,2.6,BBOLHCAQUHPGPL-UHFFFAOYSA-N,,,CHEMBL361431,,110746.0
+[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(C)ccn34)N5CCN(CC5)C(=O)C,3.3,SDUYCSAXQCRGNJ-UHFFFAOYSA-N,,,CHEMBL1809205,,331773.0
+[C][O][C][=C][N][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1cnc(nc1N2CCOCC2)c3ccccn3,1.52,ZCWRFOGZHHEQRW-UHFFFAOYSA-N,1470839.0,"CID is 1470839,compound_name is Methyl 4-morpholino-2-(2-pyridinyl)-5-pyrimidinyl ether,cid_paras is 1470839,Molecular_Weight is 272.3,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 272.12732577,Monoisotopic_Mass is 272.12732577,Topological_Polar_Surface_Area is 60.4,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 299.0,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",CHEMBL2070121,,
+[C][C@@H1][C][N][Branch2][Ring2][=Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cn3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,3.0,RDCJWTSRPRQNRI-OAHLLOKOSA-N,,,CHEMBL2086674,,
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring2][C][C][F][C][=Ring1][#Branch2][NH1][Ring1][=N],Nc1nccc(n1)c2cc3C(=O)NC[C@H](CCF)c3[nH]2,0.51,LCBAQTCTQXHTJG-ZETCQYMHSA-N,16757525.0,"cid is 16757525,compound_name is (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one,cid_paras is 16757525,Molecular_Weight is 275.28,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 275.11823825,Monoisotopic_Mass is 275.11823825,Topological_Polar_Surface_Area is 96.7,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 369,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",CHEMBL524266,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][O][N][C][C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C],COc1ccc(cc1)c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2,1.36,WOTWXKACTZFRQE-UHFFFAOYSA-N,,,CHEMBL2011926,,348489.0
+[C][C][C][S][C][=N][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1nc(Oc2ccc(CC(=O)O)cc2)ccc1C(=O)NC3CCCCC3,1.79,QMJHGNGJQQDHLD-UHFFFAOYSA-N,,,CHEMBL2153185,,362832.0
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=Ring1][N],O=C(Nc1ccc(cc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3,3.15,PEVOMCOIDIUZEI-UHFFFAOYSA-N,11588661.0,"cid is 11588661,compound_name is n-[4-(4-Morpholinyl)phenyl]-5-(phenylamino)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11588661,Molecular_Weight is 365.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 365.14878949,Monoisotopic_Mass is 365.14878949,Topological_Polar_Surface_Area is 92.5,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 474,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",CHEMBL2036746,,353088.0
+[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CNC(=O)c1[nH]cnc1C(=O)Nc2ccc(OC)cc2,2.2,ZLNXQUVLYNVOLC-UHFFFAOYSA-N,851157.0,"CID is 851157,compound_name is 1H-Imidazole-4,5-dicarboxylic acid 4-[(4-methoxyphenyl)-amide] 5-methylamide,cid_paras is 851157,Molecular_Weight is 274.28,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 274.10659032,Monoisotopic_Mass is 274.10659032,Topological_Polar_Surface_Area is 96.1,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 356.0,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",CHEMBL1378202,,
+[C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=Branch1][C][=O][N],Cc1ccc([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(=O)N,2.64,SJUVDTGGQJYTJG-UHFFFAOYSA-N,,,CHEMBL1923430,,339938.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][#Branch2][=C][Branch1][P][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C],COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C,3.29,HYIMSNHJOBLJNT-UHFFFAOYSA-N,4485.0,"This molecule appears as odorless yellow crystals or powder. Tasteless. (NTP, 1992)",CHEMBL193,,
+[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1],Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CCCO5,0.9,ZNOCPAABZHOLJK-UHFFFAOYSA-N,,,CHEMBL492671,,175720.0
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],O=C(Nc1ccccc1)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N,2.66,KDIRZGYSZKYRRI-UHFFFAOYSA-N,,,CHEMBL1824605,,334139.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl,3.0,ZVQUCWXZCKWZBP-CQSZACIVSA-N,6101864.0,"cid is 6101864,compound_name is 3-(2-chlorophenyl)-N-(1-(3-methoxyphenyl)ethyl)propan-1-amine,cid_paras is 6101864,Molecular_Weight is 303.8,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 7,Exact_Mass is 303.1389920,Monoisotopic_Mass is 303.1389920,Topological_Polar_Surface_Area is 21.3,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 286,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",CHEMBL292376,,31716.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][=C][C][=C][Ring1][=C][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C,2.43,NJOPZZLYRDEEQE-UHFFFAOYSA-N,,,CHEMBL2031238,,352022.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)N3C=Nc4ccc(cc4C3=O)N5CCN(C)CC5,3.08,GVXLYANMNMFHLJ-UHFFFAOYSA-N,,,CHEMBL2031225,,352008.0
+[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring2][C],COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2)nc1,3.1,YQMHKWPHLMVWLN-LJAQVGFWSA-N,,,CHEMBL1940286,,342753.0
+[C][N][C][=C][Branch2][Branch1][P][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][#C][C][N][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch1][=N][N][Ring2][Ring1][Branch2][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(cc1c2c3C(=O)N(CC#CCn4cncn4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67)C#N,3.43,HQZBFNBZQBGILQ-UHFFFAOYSA-N,,,CHEMBL2087855,,358394.0
+[C][C][N][C][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C],CCNCc1cncc(n1)c2ccc(F)cc2OC,1.18,WPBRGSPFSJGKNQ-UHFFFAOYSA-N,,,CHEMBL1778870,,326692.0
+[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N],COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2,0.74,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,,
+[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][=C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C],CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ccc(OC)cc3OC,3.52,UMBHXQNJEMMKIG-UHFFFAOYSA-N,,,CHEMBL1783283,,327714.0
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][N][Branch1][Branch2][C][C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3N(CCc23)c4ccc(cc4F)S(=O)(=O)C,3.4,HCCOWIAORWVUEZ-UHFFFAOYSA-N,,,CHEMBL2177777,,
+[C][C][O][\N][=C][Branch2][Ring2][Branch2][\C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(Cl)cncc3Cl)/c4ccc(Br)cc4,4.0,KUJWYGAYGZNEMX-QFMPWRQOSA-N,6532434.0,"cid is 6532434,compound_name is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(3,5-dichloro-4-pyridyl)methanone,cid_paras is 6532434,Molecular_Weight is 582.4,XLogP3 is 5.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 580.10074,Monoisotopic_Mass is 580.10074,Topological_Polar_Surface_Area is 58,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 723,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",CHEMBL350563,,96320.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][=C][Ring1][P][Ring1][=C],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CC45CC5)nc23,1.78,ZFFWPQZVZZEZMJ-SUDWGGGTSA-N,,,CHEMBL1807851,,
+[C][C][N][Branch2][Ring2][S][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(N2CCN(CC2)c3cccc(F)c3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,3.21,XXWFSNOROXVFAO-UHFFFAOYSA-N,,,CHEMBL1951894,,344930.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],FC(F)(F)c1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.94,AQIZHUDMGJRAMJ-UHFFFAOYSA-N,,,CHEMBL2171045,,365614.0
+[O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],OC(=O)CCC(=O)N1CCC(CC1)c2onc(n2)c3cccs3,-1.27,DVWZPNUPHODCNV-UHFFFAOYSA-N,,,CHEMBL1773959,,
+[O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccc2C(=O)N(C(=O)c2c1)c3ccccc3,2.3,HCUAWJNHCZEMJS-UHFFFAOYSA-N,10823890.0,"cid is 10823890,compound_name is 5-Hydroxy-2-phenylisoindoline-1,3-dione,cid_paras is 10823890,Molecular_Weight is 239.23,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 239.058243149,Monoisotopic_Mass is 239.058243149,Topological_Polar_Surface_Area is 57.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 362,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",CHEMBL276030,,3394.0
+[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,1.16,QLBYFMQWSKPLNE-UHFFFAOYSA-N,15982407.0,"cid is 15982407,compound_name is 1-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-7-methoxy-1,8-naphthyridin-2(1H)-one,cid_paras is 15982407,Molecular_Weight is 451.5,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 451.22195442,Monoisotopic_Mass is 451.22195442,Topological_Polar_Surface_Area is 89,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,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",CHEMBL1916545,,338837.0
+[C][C][=C][C][Branch1][C][C][=N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][N][=N][Ring1][N],Cc1cc(C)nc(SCC(=O)N)n1,0.23,CYWIRZGTWFPTMH-UHFFFAOYSA-N,,,CHEMBL1526762,,293393.0
+[C][C][O][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][C][=Ring2][Ring1][Branch2][C],Cc1oc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1C,1.0,BBZQWGDQSGDLAR-UHFFFAOYSA-N,,,CHEMBL388336,,142069.0
+[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,1.06,JNRWMDWBIFENSQ-IBGZPJMESA-N,,,CHEMBL1807869,,331279.0
+[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][S][C][=C][C][=Ring1][Branch1][C],Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C,1.49,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][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][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N,1.83,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@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3,1.66,UTYMAGFCZOUQSX-HNNXBMFYSA-N,,,CHEMBL1689135,,
+[C][C@@][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@@](N)(Cc1ccccc1)c2ccccc2,1.7,JINQHBRSXWQJAZ-OAHLLOKOSA-N,12321787.0,"cid is 12321787,compound_name is (2R)-1,2-diphenylpropan-2-amine,cid_paras is 12321787,Molecular_Weight is 211.30,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 211.136099547,Monoisotopic_Mass is 211.136099547,Topological_Polar_Surface_Area is 26,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 202,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",CHEMBL451286,,179891.0
+[C][C][=C][C][Branch2][Ring1][S][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][O][O][C][C][=Branch1][C][=O][O],Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4cc(Cl)ccc4Cl)ccc1OCC(=O)O,2.19,ZHCGQNNAVSUJQT-UHFFFAOYSA-N,,,CHEMBL1643195,,317243.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2,0.92,ZKZJIFSDWOCTFN-UHFFFAOYSA-N,,,CHEMBL1934266,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=Branch1][Branch1][=N][NH1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cc(n[nH]4)C(F)(F)F,2.44,GTYGXABMOCTPEJ-UHFFFAOYSA-N,,,CHEMBL2059871,,355896.0
+[O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],ONC(=O)Cc1ccc(OCc2ccccc2)cc1,1.92,BFFSFKBOYIWQLV-UHFFFAOYSA-N,,,CHEMBL54429,,27508.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Ring2][C][C][#N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][O],CS(=O)(=O)c1cccc(Nc2nccc(n2)N(CC#N)c3c(Cl)ccc4OCOc34)c1,3.16,MGFILPDZSBIARL-UHFFFAOYSA-N,,,CHEMBL1271081,,232821.0
+[C][N][Branch2][Ring2][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(CCOc1ccccc1c2cc(C(=O)N)c(NC(=O)N)s2)Cc3ccccc3,3.46,OVDHWXOTDVDEFA-UHFFFAOYSA-N,,,CHEMBL514980,,178521.0
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][Ring1][C][O][C][=N][C][Ring1][Branch2][=N][Ring1][=N],Nc1nc(N)c2nc(CO)cnc2n1,-0.45,CYNARAWTVHQHDI-UHFFFAOYSA-N,,,CHEMBL78951,,
+[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,2.22,JUUFBMODXQKSTD-UHFFFAOYSA-N,53276.0,This molecule is an aminopyridine.,CHEMBL255044,,
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)c1ccccc1NC(=O)Nc2ccccc2,-0.12,RQPVXOUSZLDZFI-UHFFFAOYSA-N,,,CHEMBL157063,,
+[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccn4,1.3,ZBHPPMORCCNMSS-UHFFFAOYSA-N,,,CHEMBL2325989,,378075.0
+[C][C][=N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Cc1nc(NC(=N)N)nc2ccccc12,-0.49,ONQKSKDLYYDFLL-UHFFFAOYSA-N,,,CHEMBL602365,,206182.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,2.69,PHSSTQVIBIMDLX-UHFFFAOYSA-N,11631662.0,"cid is 11631662,compound_name is 4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide,cid_paras is 11631662,Molecular_Weight is 350.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 350.18550935,Monoisotopic_Mass is 350.18550935,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 465,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",CHEMBL508129,,170776.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][#C][=C][Branch1][P][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C],COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C,3.59,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,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],Clc1ccccc1CN2CCc3sccc3C2,3.46,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][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][\C][=C][\C][=Branch1][C][=O][N][O][C][=C][Ring1][N],Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3,1.1,FPOHNWQLNRZRFC-ZHACJKMWSA-N,6918837.0,"This molecule is an oral histone deacetylase inhibitor and antineoplastic agent that is approved for use in combination with other agents in refractory or relapsed multiple myeloma. 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.",CHEMBL483254,,
+[O][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.05,XJUVOPKVNMAOHD-UHFFFAOYSA-N,10430450.0,"cid is 10430450,compound_name is 2-chloro-N-[1-(2-hydroxyethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,cid_paras is 10430450,Molecular_Weight is 389.9,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 389.0600902,Monoisotopic_Mass is 389.0600902,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 566,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",CHEMBL233447,,146455.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1],NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)nc1,1.25,JFWPMQLTKWIWER-PIIMJCKOSA-N,,,CHEMBL1224217,,228556.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][C][Br][S][C][Ring1][P][=Ring1][=Branch1],NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(Br)sc13,1.08,QBQVOHINGWVRAQ-ZETCQYMHSA-N,,,CHEMBL1288306,,234273.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(CC)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,1.35,ZTQBRVRSKFXKGM-UHFFFAOYSA-N,,,CHEMBL1916272,,
+[O][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=C][Ring2][Ring1][=Branch1],OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,2.48,YSLYQJRLSVHXAK-SHTZXODSSA-N,,,CHEMBL2036745,,353087.0
+[N][C][C][C@@H1][Branch1][#C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],NCC[C@@H](Sc1cc(Cl)ccc1C#N)c2ccccc2,1.26,OLZXHHOEVBLJLQ-OAHLLOKOSA-N,,,CHEMBL1789155,,
+[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][C][C][C][N][Branch1][N][C][C][C][=Ring1][=Branch1][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],FC(F)(F)Oc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,4.01,VGFYFZDIJPOBAY-HZPDHXFCSA-N,,,CHEMBL2163589,,364116.0
+[Cl][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C@@H1][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][Cl],Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(CC4CC4)C3)CC2)cc1Cl,2.54,AYGDAGGEXLYLEB-KRWDZBQOSA-N,11582651.0,"cid is 11582651,compound_name is 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide,cid_paras is 11582651,Molecular_Weight is 425.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 424.1796670,Monoisotopic_Mass is 424.1796670,Topological_Polar_Surface_Area is 38.8,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 525,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",CHEMBL2036754,,353096.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C],CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cccc(c5)N6CCOCC6)ccc4C,2.69,AYOQBSVJMUNSBV-UHFFFAOYSA-N,,,CHEMBL2031221,,352004.0
+[O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],OC(=O)c1cncc(c1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,0.85,BFMYHRUQBZNPNN-UHFFFAOYSA-N,11546350.0,"cid is 11546350,compound_name is 5-[3-(1-Adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid,cid_paras is 11546350,Molecular_Weight is 424.9,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 424.1553704,Monoisotopic_Mass is 424.1553704,Topological_Polar_Surface_Area is 79.3,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 642,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",CHEMBL550902,,
+[C][O][C][=C][N][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][#N][=C][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C],COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(C)(C)C#N)ccc2C)c1,3.04,GJFXODQPYBBWHJ-UHFFFAOYSA-N,11704625.0,"cid is 11704625,compound_name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(5-methoxypyridin-3-yl)-2-methylbenzamide,cid_paras is 11704625,Molecular_Weight is 428.5,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 428.18484064,Monoisotopic_Mass is 428.18484064,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 715,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",CHEMBL473622,,178338.0
+[N][C][=N][C][=Branch2][Ring1][#Branch1][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(nc2c1nc(O)n2Cc3ccccc3)c4ccccc4,4.16,GNJAVEOWBBQYSO-UHFFFAOYSA-N,,,CHEMBL149979,,
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],[O-][N+](=O)c1ccc2c(c1)C(=O)C(=O)c3ccccc23,2.42,KNAXWOBOCVVMST-UHFFFAOYSA-N,,,CHEMBL433282,,25544.0
+[C][C][Branch1][C][C][N][C][=C][C][=C][C][=N][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(=O)O)c4)c2c1,1.24,BBYRUZKRFAIQSR-UHFFFAOYSA-N,,,CHEMBL1231683,,
+[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][S][Ring1][#Branch1],NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)(F)F)c5cccc(F)c15,3.4,KJPBADHCKFUMIL-UHFFFAOYSA-N,,,CHEMBL2177906,,366648.0
+[C][C][S][C][=Branch1][=N][=N][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][#N],Cc1sc(nc1C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,2.87,LQZGVZTWZJQLPS-HUUCEWRRSA-N,,,CHEMBL2070944,,357541.0
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N],COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C4(CCN(C)CC4)C(=O)N,2.16,XRUQVQJWTQESAB-UHFFFAOYSA-N,11620055.0,"cid is 11620055,compound_name is 4-(((4-(3-Chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)(methyl)amino)-1-methylpiperidine-4-carboxamide,cid_paras is 11620055,Molecular_Weight is 487.0,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 486.1946300,Monoisotopic_Mass is 486.1946300,Topological_Polar_Surface_Area is 96.6,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 696,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",CHEMBL207130,,127901.0
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cl,2.7,NILFFAXTWMCOJH-UHFFFAOYSA-N,14962105.0,"cid is 14962105,compound_name is methyl 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate,cid_paras is 14962105,Molecular_Weight is 291.73,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 291.0662210,Monoisotopic_Mass is 291.0662210,Topological_Polar_Surface_Area is 59.2,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 387,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",CHEMBL93404,,
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CNc1c(Br)cnc2[nH]c(nc12)c3ccc(O)cc3,2.47,AYIOMPFFUCURGC-UHFFFAOYSA-N,,,CHEMBL2011906,,348469.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][=N],CCNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,2.24,CRPSLFMUGWFWGH-UHFFFAOYSA-N,,,CHEMBL412083,,161215.0
+[C][O][C][C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],COCCOc1cc(Nc2nccc(n2)N(C)c3cc(CO)ccc3C)cc(c1)N4CCOCC4,3.3,KDAWFHLPLNJQER-UHFFFAOYSA-N,,,CHEMBL1762544,,324254.0
+[C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC,2.66,RJOVWAKDUXCTGH-UHFFFAOYSA-N,,,CHEMBL574621,,201916.0
+[C][C@@H1][C][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring2][=Branch1],C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)NCCCc4ccccc4O1,3.3,WGYPAJVJMXQXTR-ABNZCKJZSA-N,11526696.0,"This molecule is a novel small molecule ghrelin agonist being developed by Tranzyme Pharma as a first-in-class treatment for both POI and diabetic gastroparesis, serious medical conditions in which motility of the GI tract is severely impaired.",CHEMBL1963249,,
+[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][#C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2c(F)cccc12)c3ccccc3)c4ccccc4,2.84,GLZIAHGQHCQKEZ-GIFGLUKTSA-N,,,CHEMBL1682959,,
+[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2c1,2.3,UZWWWGACQJEADA-UHFFFAOYSA-N,,,CHEMBL1308362,,
+[N][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=N][Ring1][P],Nc1ccc2cccc(Nc3ncccn3)c2n1,2.7,HKWYQWIBPAFXEK-UHFFFAOYSA-N,,,CHEMBL117368,,68832.0
+[O][=C][C][=C][Branch1][N][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C1C=C(N=C2C=CC=CN12)N3CCOCC3,1.0,VDMRPNTZWKDYBB-UHFFFAOYSA-N,,,CHEMBL179043,,105080.0
+[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][C][N][C][C][=C][C][Ring1][#Branch1],Clc1ccc(cc1Cl)C2CNCC=CC2,1.86,PMLBVCPRUZMORG-UHFFFAOYSA-N,,,CHEMBL2321998,,375971.0
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc4OCOc4c3,3.5,BNFXYMBRFDJYCH-UHFFFAOYSA-N,15301053.0,This molecule is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is functionally related to a pseudobaptigenin. It is a conjugate acid of a This molecule(1-).,CHEMBL591023,,
+[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],N(c1ccccc1)c2ncnc3ccccc23,2.94,MTSNDBYBIZSILH-UHFFFAOYSA-N,,,CHEMBL289959,,18381.0
+[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],FC(F)(F)Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,1.82,SJFWKKUVCFFLOM-UHFFFAOYSA-N,15983680.0,"cid is 15983680,compound_name is 6-{[(1-{2-[3-Oxo-6-(trifluoromethoxy)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}piperidin-4-yl)amino]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one,cid_paras is 15983680,Molecular_Weight is 521.5,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 7,Exact_Mass is 521.18860343,Monoisotopic_Mass is 521.18860343,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 812,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",CHEMBL1824039,,333944.0
+[N][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][=N][N][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][#N],Nc1c(NC2CCCCC2)nc(nc1N3CCOCC3)C#N,2.81,USGOWKMSEVEXFM-UHFFFAOYSA-N,,,CHEMBL471584,,173426.0
+[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)(C2CCCCC2)c3ccccc3,1.78,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][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][S],COc1cc(F)ccc1c2cncc(CNC(=O)c3cnccn3)c2,2.5,JVJRXNFULOSTER-UHFFFAOYSA-N,,,CHEMBL1779012,,326774.0
+[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],COc1cc(cc(OC)c1OC)c2nnc(S)n2c3cccc(c3)C(F)(F)F,2.27,QJKFBVZQCXPXEU-UHFFFAOYSA-N,,,CHEMBL1487890,,
+[C][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],COCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,2.34,CQVZMWKLFBXYDF-UHFFFAOYSA-N,,,CHEMBL453222,,168747.0
+[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F,3.1,KNHNFKZUNFPPQE-MADCSZMMSA-N,,,CHEMBL218006,,
+[F][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],Fc1ccc(NC(=S)N2CCC(CC2)C(=O)c3ccc(F)cc3)cc1,3.4,RUNKYBBMTKOGPK-UHFFFAOYSA-N,,,CHEMBL1703687,,
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N],COc1cc(F)ccc1c2cccc(CNC3CCCC3)n2,2.06,BIHYIXDPXAATSU-UHFFFAOYSA-N,,,CHEMBL1779005,,326767.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1],CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)n2,1.87,WRNSLYRANAMPHH-UHFFFAOYSA-N,,,CHEMBL455468,,170851.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch1][C][O][=N][C][Ring1][Branch2][=C][C][=Branch1][=Branch1][=C][Ring1][S][Ring1][N][N+1][=Branch1][C][=O][O-1],NS(=O)(=O)c1cccc2c3nc(O)c(O)nc3cc(c12)[N+](=O)[O-],0.36,UQNAFPHGVPVTAL-UHFFFAOYSA-N,3272524.0,This molecule is a member of naphthalenes and a sulfonic acid derivative.,CHEMBL222519,,138427.0
+[N][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][#N][N][C][C][C][C][C][Ring1][=Branch1],Nc1c(nc(nc1N2CCOCC2)C#N)N3CCCCC3,2.71,VLOWXSDNZJXGHP-UHFFFAOYSA-N,,,CHEMBL471951,,173474.0
+[Br][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,1.58,RXLOZRCLQMJJLC-UHFFFAOYSA-N,,,CHEMBL559478,,195791.0
+[C][O][C][=C][C][=C][Branch2][Ring1][P][C][O][C][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][N][Branch1][C][C][C],COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c3ccc(C)cc3)cc1OCCN(C)C,1.68,RNYPICBYZMHNQT-UHFFFAOYSA-N,,,CHEMBL2018954,,350116.0
+[C][C][N][Branch2][Ring2][S][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.9,WBZBAOVCJATDCS-WJOKGBTCSA-N,,,CHEMBL212731,,129952.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][C],COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3cccc(c3)N(C)C)c2,3.67,MZKMKCXWIYNCQZ-UHFFFAOYSA-N,,,CHEMBL183843,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)COc1ccc(Cl)cc1CN2CCC(CC2)S(=O)(=O)c3ccccc3,0.48,YWOJVUTXDCHINB-UHFFFAOYSA-N,,,CHEMBL1689116,,
+[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][#C][N][C][=C][C][=C][C][O][C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][=N][C][Ring1][S][=C][Ring2][Ring1][N],COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCOc45)ncnc3c1,3.02,MKPLAMMDMLMBRI-UHFFFAOYSA-N,11974019.0,"cid is 11974019,compound_name is N-1,3-benzodioxol-4-yl-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine,cid_paras is 11974019,Molecular_Weight is 408.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 408.17975526,Monoisotopic_Mass is 408.17975526,Topological_Polar_Surface_Area is 78,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 561,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",CHEMBL384260,,134702.0
+[C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C#N,2.6,DPOJEFZKFIWUGN-ROUUACIJSA-N,11771234.0,"cid is 11771234,compound_name is (S)-2-amino-N-((S)-2-biphenyl-4-yl-1-cyano-ethyl)-butyramide,cid_paras is 11771234,Molecular_Weight is 307.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 307.168462302,Monoisotopic_Mass is 307.168462302,Topological_Polar_Surface_Area is 78.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 414,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",CHEMBL212521,,130537.0
+[O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][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][Branch1],OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1,2.47,BWNUDKFBKGPSBH-UHFFFAOYSA-N,,,CHEMBL1688458,,
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][O],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(CO)CO,3.1,IYWMYJHOIKQQFA-UHFFFAOYSA-N,,,CHEMBL1809057,,331679.0
+[C][O][C][=C][C][=C][N][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C],COc1cc2c3N([C@H](C)c4ccccn4)C(=O)Nc3cnc2cc1c5c(C)onc5C,3.15,VUVUVNZRUGEAHB-CYBMUJFWSA-N,52912189.0,This molecule is an imidazoquinoline.,CHEMBL2017291,,349366.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5,3.5,OGNYUTNQZVRGMN-UHFFFAOYSA-N,9914412.0,"This molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.",CHEMBL202721,,125236.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],CNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,2.8,FOJLLPFLWQTXFD-UHFFFAOYSA-N,6539038.0,"cid is 6539038,compound_name is Imidazo[1,2-b]pyridazine deriv. 2b,cid_paras is 6539038,Molecular_Weight is 381.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 381.10079392,Monoisotopic_Mass is 381.10079392,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 591,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",CHEMBL520003,,
+[O][C][C][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][N][=C][N][=N][N][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Ring2],OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2,1.7,PDMUGYOXRHVNMO-UHFFFAOYSA-N,17754438.0,This molecule is a member of quinolines.,CHEMBL2001019,,
+[N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC(=O)C(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.2,CAIYLCVURWLDCG-UHFFFAOYSA-N,,,CHEMBL2325730,,377890.0
+[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1],NC(=O)C1CCN(CC(=O)Nc2ccc3OCOc3c2)CC1,0.4,OLGOIWAFQYDUEG-UHFFFAOYSA-N,,,CHEMBL2144138,,
+[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)C(F)(F)F,2.98,LJLXQHHFAKVTNP-UHFFFAOYSA-N,5240098.0,This molecule is an anilide.,CHEMBL143181,,85243.0
+[C][C][Branch1][C][C][Branch2][Ring2][#Branch2][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][N],CC(C)(Cc1cccc(CC(=O)NCc2cccc(c2)c3ccc(O)cc3)c1)NC[C@H](O)c4ccc(O)c(NS(=O)(=O)C)c4,1.91,YPHDIMUXXABSSO-YTTGMZPUSA-N,11505444.0,"This molecule has been used in trials studying the treatment of Lung Disease, Moxifloxacin, Pulmonary Disease, Asthma, Bronchial, and Bronchial Diseases, among others.",CHEMBL1240967,,
+[C][O][C][C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],COCCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,2.8,HVLNVFOAUCUYQK-UHFFFAOYSA-N,,,CHEMBL1762549,,324259.0
+[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N],Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3cccc4cccnc34)c(C)c1,3.8,DWDDBDJWOXJEMQ-IBGZPJMESA-N,,,CHEMBL2171278,,
+[O][C][C][C][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1],OCCCNc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1,3.29,KEVPDIFYRCNXJS-UHFFFAOYSA-N,,,CHEMBL555033,,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(Nc1ccncc1)c2cccc3ccccc23,3.1,OKOUVXZHGBZILV-UHFFFAOYSA-N,,,CHEMBL1381233,,
+[O][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][#N][C][C][C@@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2],O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,0.46,PAHMIIXOZFIUNC-RBBKRZOGSA-N,,,CHEMBL2164740,,
+[C][N][C][=N][C][=N][C][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][C][=C][Ring2][Ring1][S][Ring2][Ring1][N],CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C)cccc12,4.0,RPEPKEXWVOOGEL-UHFFFAOYSA-N,,,CHEMBL1257599,,
+[O][C][=C][C][=C][C][=N][C][=Branch1][O][=C][C][Branch1][C][O][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1cccc2nc(cc(O)c12)c3ccccc3,3.37,YYSICMLHKRGBTP-UHFFFAOYSA-N,,,CHEMBL365458,,
+[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][F][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][P][Ring1][P],CC(C)Oc1cc(OCCN2CCN(CC2)C(=O)C)cc3ncnc(Nc4c(F)ccc5OCOc45)c13,3.06,ODKPHHJCMRKOPX-UHFFFAOYSA-N,11974215.0,"cid is 11974215,compound_name is 1-{4-[2-({4-[(5-fluoro-2H-1,3-benzodioxol-4-yl)amino]-5-(propan-2-yloxy)quinazolin-7-yl}oxy)ethyl]piperazin-1-yl}ethan-1-one,cid_paras is 11974215,Molecular_Weight is 511.5,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 511.22309724,Monoisotopic_Mass is 511.22309724,Topological_Polar_Surface_Area is 98.3,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 757,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",CHEMBL386996,,134712.0
+[N][C][=Branch1][C][=O][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)Cc1nc(cs1)c2ccccc2,1.3,MITSOTISLAVGFW-UHFFFAOYSA-N,,,CHEMBL1519921,,
+[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c4ccnc(n4)n5ccnc5,1.88,NVYMEDQKBQMAKF-UHFFFAOYSA-N,10390369.0,"cid is 10390369,compound_name is 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,cid_paras is 10390369,Molecular_Weight is 479.5,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 479.19171692,Monoisotopic_Mass is 479.19171692,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 745,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",CHEMBL290548,,19614.0
+[C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(C1NCCc2ccccc12)c3ccccc3,1.89,YRYCIFUZSUMAAY-UHFFFAOYSA-N,98468.0,"This molecule is a benzyltetrahydroisoquinoline. It is a conjugate base of a 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium.",CHEMBL21640,,8733.0
+[C][C][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3,2.3,XHOJAWVAWFHGHL-UHFFFAOYSA-N,42884.0,This molecule is a member of acetamides.,CHEMBL87543,,
+[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(O)cc4,3.3,MIUDYUJMSXWQAH-UHFFFAOYSA-N,,,CHEMBL183709,,108376.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)[N+](=O)[O-],1.79,YTXZWIOUWVRTFN-UHFFFAOYSA-N,,,CHEMBL130936,,79027.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][S][C][Branch1][C][C][=C][C][Ring1][#C][=Ring1][=Branch1],CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24,2.19,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][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2],Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2,2.0,LLEJNWFSXZIFMW-NDEPHWFRSA-N,,,CHEMBL2158793,,363397.0
+[C][C][N][C][C][C][C@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],CCN1CCC[C@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,1.86,MLZKBOIYCFMLEI-HNNXBMFYSA-N,11502188.0,"cid is 11502188,compound_name is N-(3,4-dichlorophenyl)-4-[[(3S)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide,cid_paras is 11502188,Molecular_Weight is 399.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 398.1640169,Monoisotopic_Mass is 398.1640169,Topological_Polar_Surface_Area is 38.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 459,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",CHEMBL2036752,,353094.0
+[C][O][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,0.61,PRLQJMZZLUVWAX-LWKPJOBUSA-N,,,CHEMBL1934416,,
+[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)(Cn2cncn2)c3ccc(F)cc3F,0.48,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,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][N][Branch2][Ring1][=Branch2][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)C)c(OC)c1,2.81,XYAZHOGSJDVHKT-UHFFFAOYSA-N,,,CHEMBL450470,,
+[C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],c1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34,2.57,IBCXZJCWDGCXQT-UHFFFAOYSA-N,447966.0,"This molecule is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines., This molecule is a natural product found in Exserohilum rostratum with data available.",CHEMBL261454,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][C][C][C@@H1][Branch1][=N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S],Clc1ccccc1CNC[C@@H]2CC[C@@H](CNCc3ccccc3Cl)CC2,2.74,RZRPZWGIOOZIBE-IYARVYRRSA-N,9705.0,This molecule is an aromatic amine.,CHEMBL2062162,,
+[C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P],CCC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.5,OTDSFZWENWUAKU-REWPJTCUSA-N,,,CHEMBL2179274,,
+[C][C][=C][N][Branch2][Ring2][=C][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][S][C][=Branch1][C][=O][N][C][Ring2][Ring1][S][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)c(C)c4)c3)C(=O)NC1=O,2.4,OSZDWXJDHLZQLU-INIZCTEOSA-N,,,CHEMBL2331750,,
+[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],C[C@H](NC(=O)\C=C\c1ccccc1)c2cccc(c2)N3CCOCC3,3.24,QMIMHUDEVKGOTQ-DVQDXYAYSA-N,,,CHEMBL317935,,56935.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][=N][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][S][C][=C][N][=C][N][Ring1][Branch1][C],CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C,4.1,QJBUEINIMXZUED-UHFFFAOYSA-N,,,CHEMBL2088120,,358543.0
+[C][O][C][C][N][C][=N][C][=Branch1][S][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=C][Ring1][O][N][C][#N],COCCNc1nc(nc(NCC(C)C)c1N)C#N,2.8,PXEODUYQGHLVHJ-UHFFFAOYSA-N,,,CHEMBL474828,,173476.0
+[N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1nccc2ccccc12,1.5,OSILBMSORKFRTB-UHFFFAOYSA-N,,,CHEMBL62083,,31180.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][=Branch1][F],CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)ncc2F,2.49,IOKHECWXZNKBBH-UHFFFAOYSA-N,,,CHEMBL451462,,170850.0
+[C][O][C@@H1][C][C@@H1][Branch2][Ring2][#Branch2][N][Branch2][Ring2][C][C][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][N],CO[C@@H]1C[C@@H](N(Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1)C(=O)N,3.09,YFQAPABPZZSLEM-FZKQIMNGSA-N,,,CHEMBL207235,,127571.0
+[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C,1.61,UYPSMBAVTSRKEO-HFSMHLIXSA-N,,,CHEMBL1950852,,
+[N][C][=N][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1],Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCOCC5,4.0,DFWNKJQCTALOPW-UHFFFAOYSA-N,,,CHEMBL1199987,,
+[C][C][N][Branch2][Ring2][=N][C][C][C][N][Branch2][Ring1][P][C][C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,1.05,PPYMERDBEMQHQM-PMERELPUSA-N,,,CHEMBL1951906,,344942.0
+[O][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],O=C1N2C=CC=CC2=Nc3ccccc13,2.1,MONJTOUXCWKOFS-UHFFFAOYSA-N,,,CHEMBL1502567,,287216.0
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],CN(c1ccnc(Nc2cc(nc(n2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,3.9,YOYJOVLCPJZOQC-UHFFFAOYSA-N,,,CHEMBL1762551,,324261.0
+[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][=C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][=N][C][=C][C][=N][Ring1][=Branch1],CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ncccn3,2.07,OKKCDBHXMZEFNG-UHFFFAOYSA-N,,,CHEMBL1631470,,316352.0
+[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccn(C)c3C(=O)N2Cc4ccccc4,1.8,NDKLWLWCAWTABU-UHFFFAOYSA-N,,,CHEMBL1829423,,334743.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][Ring2][Ring1][=Branch2],COC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,1.1,DWRKYEGTECEBBW-UHFFFAOYSA-N,,,CHEMBL389911,,142080.0
+[C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CCN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,1.95,PMEYJXDZLFOKCP-UHFFFAOYSA-N,11821243.0,"CID is 11821243,compound_name is (4-Ethyl-piperazin-1-yl)-(1H-indol-2-yl)-methanone,cid_paras is 11821243,Molecular_Weight is 257.33,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 257.152812238,Monoisotopic_Mass is 257.152812238,Topological_Polar_Surface_Area is 39.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 325.0,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",CHEMBL128134,,76941.0
+[C][C@H1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=C],C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Oc4ccccc4)nc23,1.05,COERWXRCVDFLFJ-PMXXHBEXSA-N,,,CHEMBL1807854,,
+[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl],Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,3.37,UYGVZNATVIIKQC-KRWDZBQOSA-N,,,CHEMBL2036762,,353104.0
+[C][O][C][=C][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1],COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c3ncc(F)cn3)n1,2.99,WGKSOSILOJKGAV-VIFPVBQESA-N,,,CHEMBL1088029,,
+[O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],OC(=O)c1[nH]c2ccccc2c1CC(=O)Nc3cccc(c3)C(F)(F)F,1.33,TWIZQBBZMHJXRE-UHFFFAOYSA-N,15988075.0,"cid is 15988075,compound_name is 3-{2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}-1H-indole-2-carboxylic acid,cid_paras is 15988075,Molecular_Weight is 362.3,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 362.08782677,Monoisotopic_Mass is 362.08782677,Topological_Polar_Surface_Area is 82.2,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,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",CHEMBL1890574,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][Ring1][#Branch2],CC(C)(C)c1ccc(cc1)C2=NC(=O)C(CC(=O)O)S2,-0.1,POKLEDFXLMGJLS-UHFFFAOYSA-N,,,CHEMBL1612837,,
+[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3cccc(Cl)c3,0.78,AKGCSSSQGMHLQE-HNNXBMFYSA-N,11633804.0,"cid is 11633804,compound_name is (S)-2-(4-chloro-2-((4-(2-(3-chlorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)phenoxy)acetic acid,cid_paras is 11633804,Molecular_Weight is 451.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 450.1113126,Monoisotopic_Mass is 450.1113126,Topological_Polar_Surface_Area is 70.1,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 594,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",CHEMBL1689130,,
+[O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][C][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Oc1ccc2C(=O)CCOc2c1)c3ccccc3,3.6,NBOAWMUWUXJPTE-UHFFFAOYSA-N,,,CHEMBL1682821,,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][=C][C][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1,3.5,YYPVGQBXTJNGFW-UHFFFAOYSA-N,24759089.0,"cid is 24759089,compound_name is N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(7-methoxyquinolin-4-yloxy)phenyl]acetamide,cid_paras is 24759089,Molecular_Weight is 432.5,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 432.17975526,Monoisotopic_Mass is 432.17975526,Topological_Polar_Surface_Area is 87.5,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 623.0,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",CHEMBL2023489,,350925.0
+[O][=C][Branch2][Ring1][#C][N][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][C][C][O][C][C][Ring1][=Branch1],O=C(Nc1cc(ccn1)c2ccnc(Nc3ccccc3)c2)C4CCOCC4,3.7,CBHOUOHFUVTLFG-UHFFFAOYSA-N,,,CHEMBL203059,,124763.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][C][Branch1][C][Br][=C][N][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1],COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2,1.9,XUELBKVSGYWSKD-UHFFFAOYSA-N,,,CHEMBL2011932,,348495.0
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1],COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2,-0.27,DRSJLVGDSNWQBI-SFHVURJKSA-N,,,CHEMBL91485,,52253.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][\C][=C][\C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)\C=C\C(=O)O)S(=O)(=O)N2c3ccccc3Oc4ccccc24,-0.71,BFBNLXLYTNCBES-VAWYXSNFSA-N,,,CHEMBL2207606,,370369.0
+[C][C@H1][Branch2][Ring1][=N][N][C][=N][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][N][=C][Ring1][#C][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1nc(Nc2cc([nH]n2)C3CC3)cnc1C#N)c4ccc(F)cn4,3.18,XRMZZVRXPFSXIR-JTQLQIEISA-N,,,CHEMBL578194,,204135.0
+[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][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][#Branch2][N][=C][Ring2][Ring1][Ring2][O][C][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1],COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4,1.03,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,,
+[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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],NC1(CCC1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccccc5,1.5,RZIKDNGIUPBPPO-UHFFFAOYSA-N,,,CHEMBL2035038,,352576.0
+[O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(C(=O)c1ccccc1)c2ccccc2,2.13,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,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][N],CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(F)ccc4O3,2.1,DHMMQCJCZXAHQH-IBGZPJMESA-N,,,CHEMBL2332936,,379169.0
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1,3.1,FMZCWRYXPHDICO-UHFFFAOYSA-N,2808988.0,"CID is 2808988,compound_name is 6,7-dimethoxy-N-(3-methoxyphenyl)quinazolin-4-amine,cid_paras is 2808988,Molecular_Weight is 311.33,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 311.12699141,Monoisotopic_Mass is 311.12699141,Topological_Polar_Surface_Area is 65.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 371.0,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",CHEMBL169473,,100606.0
+[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],COc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1OC,3.34,PTVOXKKZUPVNAK-UHFFFAOYSA-N,,,CHEMBL516601,,177485.0
+[C][N][Branch2][Ring1][S][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C],CN(c1ccc(c(Cl)c1)c2cc(F)ccc2OCC(=O)O)S(=O)(=O)C,-1.17,WBTRGYNCKRJCSO-UHFFFAOYSA-N,,,CHEMBL1778634,,
+[N][C][=C][C][=Branch1][#C][=N][C][=C][Branch1][Branch2][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1cc(nc2c(cnn12)C#N)c3ccccc3,2.48,OFOBESMNUFHZLF-UHFFFAOYSA-N,,,CHEMBL2062556,,355946.0
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1],CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cnccc4CN5CCCC5,3.28,XLQSAYDDCSLSMI-UHFFFAOYSA-N,,,CHEMBL2177173,,366249.0
+[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],N[C@@H](Cc1ccc(F)cc1)C(=O)O,-1.06,XWHHYOYVRVGJJY-QMMMGPOBSA-N,716312.0,"This molecule is a L-phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group. It is a 4-fluorophenylalanine, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.",CHEMBL1235242,,
+[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3,-0.66,RKUNBYITZUJHSG-SPUOUPEWSA-N,,,CHEMBL517712,,
+[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],Brc1ccc(cc1)C2NC(=O)c3ccccc3N2,2.68,MNZHDYUFCVJFHW-UHFFFAOYSA-N,3117357.0,"CID is 3117357,compound_name is 2-(4-Bromo-phenyl)-2,3-dihydro-1H-quinazolin-4-one,cid_paras is 3117357,Molecular_Weight is 303.15,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 302.00548,Monoisotopic_Mass is 302.00548,Topological_Polar_Surface_Area is 41.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 315.0,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,Solubility is 9[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1550191,,299271.0
+[C][O][C][=C][C][=Branch2][Ring1][N][=N][C][=C][Branch1][N][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(nc2c(cc(F)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,3.85,IXZBMAVJNJWLBA-UHFFFAOYSA-N,,,CHEMBL224267,,140406.0
+[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][Ring2][=C][Ring1][#C][C][=Branch1][C][=O][C],CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C,-0.27,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][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)C#N,3.7,WPJMOEYNICQLQA-UHFFFAOYSA-N,,,CHEMBL180656,,108408.0
+[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][=N][O][C][C][C][N][Branch2][Ring1][S][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P][Cl],Cc1c(Cl)ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)c1Cl,3.15,SEIOTCVWLCUESB-DEOSSOPVSA-N,,,CHEMBL2158783,,363387.0
+[O][C][=Branch1][C][=O][C][C][C][N][C][Ring1][Branch1][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3,-0.93,OZWKMVRBQXNZKK-UHFFFAOYSA-N,3826.0,"This molecule is a potent, short acting nonsteroidal antiinflammatory drug (NSAID) that is available in both parenteral and oral forms. This molecule is generally given for a few days only, and has not been linked to instances of idiosyncratic drug induced liver disease in the published literature.",CHEMBL469,,
+[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,-0.09,RKUNBYITZUJHSG-UHFFFAOYSA-N,3661.0,This molecule is a tropane alkaloid.,CHEMBL9751,,2282.0
+[C][C@@H1][C][N][Branch2][Ring1][N][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)(F)F,3.95,IPMIRPYUNFWKRA-GFCCVEGCSA-N,,,CHEMBL2086693,,357940.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,-0.49,VGZSUPCWNCWDAN-UHFFFAOYSA-N,1989.0,"This molecule is a white fluffy crystalline powder with almost no odor. (NTP, 1992)",CHEMBL1589,,
+[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N],NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CN3CCCCC3)cc2,1.75,JYHYTJMGGOSNTG-UHFFFAOYSA-N,,,CHEMBL507700,,168709.0
+[C][C][O][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],Cc1oc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,1.03,ZYKINZZRJCNHSD-UHFFFAOYSA-N,,,CHEMBL427851,,
+[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13,3.0,QBTGEPDYFFOCND-MRVPVSSYSA-N,23519852.0,"cid is 23519852,compound_name is 5-[[(2-fluorophenyl)methyl]thio]-7-[[(1R)-2-hydroxy-1-methylethyl]amino]thiazolo[4,5-d]pyrimidin-2(3H)-one,cid_paras is 23519852,Molecular_Weight is 366.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 366.06204624,Monoisotopic_Mass is 366.06204624,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 448.0,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",CHEMBL271012,,165540.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)COc1ccc(Br)cc1c2ccccc2,0.15,PXZGZXHJYIRBHW-UHFFFAOYSA-N,,,CHEMBL1778616,,
+[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][#C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1,3.06,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,,
+[C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F],CCC(=O)N1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F,1.22,IBNIZTOVOPEHQA-UHFFFAOYSA-N,,,CHEMBL494505,,175696.0
+[C][C][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc3cccc(O)c3,2.46,OUUFECBZKWUVIX-UHFFFAOYSA-N,,,CHEMBL1824379,,334086.0
+[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][C][Ring1][=C],CC(=O)N1CCOc2cc(COc3ccccc3)cnc12,2.8,GYGTYEDMBXHWDC-UHFFFAOYSA-N,,,CHEMBL1682834,,
+[C][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1sc(N)nc1c2ccccc2,2.75,HTXQOROHFFYFMC-UHFFFAOYSA-N,,,CHEMBL172066,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],CN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4cccc5cccnc45,2.3,RABWPAKZZQQZIZ-UHFFFAOYSA-N,,,CHEMBL1946029,,343757.0
+[C][C][=C][C][=C][Branch1][N][\C][=C][Branch1][Ring1][/C][#N][\C][=Branch1][C][=O][N][C][=C][Ring1][=N],Cc1ccc(\C=C(/C#N)\C(=O)N)cc1,2.09,GKITYBHTVPXXMR-UXBLZVDNSA-N,6932406.0,"cid is 6932406,compound_name is 2-Cyano-3-(4-methylphenyl)prop-2-enamide,cid_paras is 6932406,Molecular_Weight is 186.21,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 186.079312947,Monoisotopic_Mass is 186.079312947,Topological_Polar_Surface_Area is 66.9,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 290,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",CHEMBL1927345,,
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccnc4,2.72,MZMCWYKOCNWNJK-UHFFFAOYSA-N,,,CHEMBL1223459,,228275.0
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Nc1ccccc1[N+](=O)[O-],-0.96,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][N][C][C][C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],C1CN2CCC1C(=C2)c3oc4ccccc4c3,2.59,AYQKIBOBFAZBCX-UHFFFAOYSA-N,,,CHEMBL109405,,65361.0
+[O][C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][NH1][Ring1][Branch1],OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,2.19,FEKDFTQZRBQDGS-UHFFFAOYSA-N,,,CHEMBL2012881,,348885.0
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][=C],Nc1ccc2c3ccccc3C(=O)c2c1,2.9,SJODITPGMMSNRF-UHFFFAOYSA-N,,,CHEMBL1698358,,
+[Cl][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=N][C][=Branch1][N][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][P],Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@H]5CCCCN5)c(Cl)c1,2.27,GDQQUDANFRCFMF-HXUWFJFHSA-N,18449306.0,"cid is 18449306,compound_name is [4-[4-[(2,4-Dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-piperidin-2-ylmethanone,cid_paras is 18449306,Molecular_Weight is 500.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 499.1654139,Monoisotopic_Mass is 499.1654139,Topological_Polar_Surface_Area is 86.3,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 680.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL2018953,,350115.0
+[N][C][=N][C][=N][C][S][C][=Branch1][#Branch1][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Branch2][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ncnc2sc(nc12)c3c(ncn3Cc4ccccc4N5CCOCC5)c6ccccc6,3.58,KXWVDPQADJDEQY-UHFFFAOYSA-N,,,CHEMBL1079773,,214456.0
+[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Ring2][Ring2][=Branch1][=O],CC1=CN([C@H]2CCCN(C2)[C@H](CC3CCCCC3)c4ccc(C(=O)O)c(Oc5cccc(Cl)c5)c4)C(=O)NC1=O,1.83,KIAAPOUCAAGGMQ-RPLLCQBOSA-N,,,CHEMBL2179284,,
+[C][N][C][C][N][Branch2][Ring2][=C][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][C],CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,2.45,BZUIGXZUUGQBLL-UHFFFAOYSA-N,11634645.0,"cid is 11634645,compound_name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine,cid_paras is 11634645,Molecular_Weight is 495.0,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 9,Exact_Mass is 494.1945498,Monoisotopic_Mass is 494.1945498,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 643,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",CHEMBL258282,,165438.0
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],NC(=O)N1c2ccccc2C=Cc3ccccc13,1.65,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][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N],CCCN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)NCC#N,1.33,LLCRBOWRJOUJAE-UHFFFAOYSA-N,10201696.0,This molecule has been used in trials studying the treatment of Osteoporosis and Knee Osteoarthritis.,CHEMBL371064,,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][O][C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring2][#Branch1],CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1,1.23,RPDFDSQFBCJTDY-GAQXSTBRSA-N,,,CHEMBL1178725,,
+[C][O][C][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],COc1nc(Br)cnc1NS(=O)(=O)c2ccc(Cl)s2,0.99,TZYSLHTWOJFPSJ-UHFFFAOYSA-N,,,CHEMBL2011441,,348322.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Branch1][=Branch2][=N][C][Ring1][=C][=C][Ring2][Ring1][C][N][C][C][O][C][C][Ring1][=Branch1],CC(C)NC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(nc2c1)N4CCOCC4,2.78,ARCOMIDVSXCMLF-UHFFFAOYSA-N,,,CHEMBL98760,,
+[O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O],Oc1ncnc2scc(c3ccccc3)c12,2.07,OLGMRBGIXZANNV-UHFFFAOYSA-N,,,CHEMBL1369722,,253226.0
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCOCC4)c5ccc(Cl)cc5,2.7,BAVQTLJQZAGNJY-UHFFFAOYSA-N,,,CHEMBL2325995,,378081.0
+[C][O][C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2nccc(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,3.0,TVELTFUDLWTOQQ-UHFFFAOYSA-N,,,CHEMBL1809192,,331759.0
+[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],Cc1onc(c2ccccc2)c1c3ccc(cc3)S(=O)(=O)N,2.37,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,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][S][Ring2][Ring1][Ring2],O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1,2.84,CEZZBCMZOCJIEY-UHFFFAOYSA-N,3681700.0,"cid is 3681700,compound_name is 5-(3-Phenoxybenzyl)-1,3-thiazolane-2,4-dione,cid_paras is 3681700,Molecular_Weight is 299.3,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 299.06161445,Monoisotopic_Mass is 299.06161445,Topological_Polar_Surface_Area is 80.7,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 395,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,Solubility is >44.9[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL597424,,
+[C][C][C][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C],CCCc1c(cnn1c2ccccc2)C(=O)Nc3ccc(F)cc3C,3.89,ZDSITHVXPMNCQS-UHFFFAOYSA-N,,,CHEMBL1351893,,
+[O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],OCCNC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,3.05,VUKPNWLGSLOHIF-UHFFFAOYSA-N,11987874.0,"cid is 11987874,compound_name is (S)-2-Chloro-N-(1-(2-(2-Hydroxyethylamino)-2-Oxoethyl)-2-Oxo-1,2,3,4-Tetrahydroquinolin-3-Yl)-6h-Thieno[2,3-B]pyrrole-5-Carboxamide,cid_paras is 11987874,Molecular_Weight is 446.9,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 446.0815540,Monoisotopic_Mass is 446.0815540,Topological_Polar_Surface_Area is 143,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 683,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",CHEMBL233035,,146446.0
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nc5ccccc5[nH]4,3.24,XXXYUGWOUJSRGE-UHFFFAOYSA-N,,,CHEMBL2059859,,355884.0
+[O][C@@H1][Branch2][Ring1][=N][C][N][C][C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCOc1cccc(CNCCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34,1.86,UTPREWJYUHXHLZ-QHCPKHFHSA-N,,,CHEMBL1945298,,343430.0
+[Cl][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=N][C][=N][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCCN5CCCC5)cc(OC6CCOCC6)c34,2.3,HLILQABBLFGERM-UHFFFAOYSA-N,,,CHEMBL217090,,134720.0
+[O][=C][Branch1][Branch1][N][C][C][#N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccccc3,1.75,LNCZYHBVFQTPDF-QZTJIDSGSA-N,,,CHEMBL2164676,,364635.0
+[C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Ring2][Ring2][C][=O],CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)O)c(Oc4ccc(Cl)c(Cl)c4)c3)C(=O)NC1=O,-0.87,DPZOECPGDFHXGD-AWEZNQCLSA-N,,,CHEMBL2331740,,
+[C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C2=C(C=C1c3ccccc3)C(=O)N(CCN4CCOCC4)C(=O)N2)C(=O)C(F)(F)F,1.91,UBYXQHGKGLHIOW-UHFFFAOYSA-N,10793294.0,"cid is 10793294,compound_name is 2-[(R)-3-(2-Morpholin-4-yl-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide,cid_paras is 10793294,Molecular_Weight is 577.6,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 577.21481818,Monoisotopic_Mass is 577.21481818,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1140,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",CHEMBL14293,,4786.0
+[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Clc1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,3.39,SZQOWBGHVDMDJT-UHFFFAOYSA-N,,,CHEMBL1209587,,
+[C][C@H1][Branch2][Ring1][N][O][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring1][=C][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,2.86,NUUZIPNBPALDNV-NSHDSACASA-N,,,CHEMBL570192,,204207.0
+[C][O][C@@H1][C][C][C@@][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][Ring1][O][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][#N],CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cc(Cl)cc(c5)C#N,3.8,MQWMIBOBCNOFGX-TYRCWPPYSA-N,,,CHEMBL2152915,,362740.0
+[C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=Branch1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],Cn1cnc2c(c3ccc(cc3)C4(N)CCC4)c(ccc12)c5ccccc5,2.5,KQBSFOHZTGMBMA-UHFFFAOYSA-N,,,CHEMBL2035037,,352575.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(C)NC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-0.62,UYBAOGSSQQTAHD-UHFFFAOYSA-N,,,CHEMBL2059198,,355694.0
+[C][C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=Ring2][Ring1][#Branch1][Cl],Cc1[nH]c(C(=O)NC2CCN(CC2)c3ncc(s3)C(=O)O)c(Cl)c1Cl,0.02,DCKPCHMCUFLQER-UHFFFAOYSA-N,,,CHEMBL1923433,,339941.0
+[C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],COc1cc(OC2CCNCC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,1.8,DVNORHCAMSIRBE-UHFFFAOYSA-N,,,CHEMBL1809050,,331672.0
+[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CCOc1ccc(N)cc1,2.67,LXWFHMREWLOKLM-UHFFFAOYSA-N,21262.0,This molecule is a substituted aniline and an aromatic ether.,CHEMBL1610669,,314671.0
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][S][C][=C][N][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CC(C)c1ccc(Sc2cnc(O)c(c2)C(=O)NCc3ccccc3)cc1,3.7,LUYCLSKIFGYZQS-UHFFFAOYSA-N,,,CHEMBL2314383,,374901.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1],Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(C)cccc34,1.29,PYCNZTVHCBCNPY-UHFFFAOYSA-N,,,CHEMBL209689,,131846.0
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N],Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(Oc4cccnc4)nc3,3.1,AXJPXNNQSIMWMD-UHFFFAOYSA-N,11646829.0,"cid is 11646829,compound_name is 5-(2-fluoroanilino)-N-(6-pyridin-3-yloxypyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11646829,Molecular_Weight is 392.3,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 392.10331646,Monoisotopic_Mass is 392.10331646,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 544,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",CHEMBL2036584,,353000.0
+[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)c3ccccc13,2.4,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][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],Cc1ccc(cc1)c2nnc(N3CCN(CC3)C(=O)c4occc4)c5ccccc25,3.78,BHRQGUJVQWCXIL-UHFFFAOYSA-N,,,CHEMBL1508646,,288706.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][NH1][N][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][N],CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(cc4)S(=O)(=O)C)c23)cc1,2.63,ZVFDFWFNVMWGJU-UHFFFAOYSA-N,,,CHEMBL185658,,113469.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2CCC(=O)O)C(F)(F)F,0.76,RUOLUVWKKUNVSF-UHFFFAOYSA-N,11574877.0,"cid is 11574877,compound_name is 3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid,cid_paras is 11574877,Molecular_Weight is 400.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 400.09561474,Monoisotopic_Mass is 400.09561474,Topological_Polar_Surface_Area is 79.8,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 611,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",CHEMBL1778652,,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][N][C][=N][NH1][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][#Branch2],COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1,4.25,XWQFWBSOLVEUDU-UHFFFAOYSA-N,,,CHEMBL407960,,163116.0
+[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C],CC(C)Cc1ccc(cc1)[C@H](C)C(=O)NS(=O)(=O)C,0.56,KQDRVXQXKZXMHP-NSHDSACASA-N,,,CHEMBL192943,,
+[C][O][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,2.95,IDQNLUQAYNKBEW-UHFFFAOYSA-N,,,CHEMBL2325740,,377900.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],COc1cc(OC)c(cc1NC(=O)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-1.02,WMUPLNKGZUYFRQ-UHFFFAOYSA-N,,,CHEMBL1951075,,344729.0
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1],NC(=O)Nc1cc(sc1C(=O)N)c2ccsc2,2.3,AZFVZMKCOBJRAW-UHFFFAOYSA-N,,,CHEMBL1831078,,335344.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][Ring1][N],COc1cc(F)ccc1c2cncc(CNCC3CC3)n2,1.8,YICPRNFRCVOHKV-UHFFFAOYSA-N,,,CHEMBL1778865,,326687.0
+[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-0.79,LZUVYNLKKXOOOT-UHFFFAOYSA-N,,,CHEMBL2059197,,355693.0
+[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][S][N][C][=C][C][=C][C][O][C][C][O][C][Ring1][#Branch2][=Ring1][=Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][=N],COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCCOc45)ncnc3c1,2.26,XKHSUSZUHQRZFF-UHFFFAOYSA-N,11974020.0,"cid is 11974020,compound_name is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine dihydrochloride,cid_paras is 11974020,Molecular_Weight is 422.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 422.19540532,Monoisotopic_Mass is 422.19540532,Topological_Polar_Surface_Area is 78,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 576,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",CHEMBL262721,,134707.0
+[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)Oc1ccccc1S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,4.09,HTUBSQKLDNWSEN-UHFFFAOYSA-N,,,CHEMBL1209583,,
+[C][C][Branch1][C][C][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],CC(C)COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,3.8,JNRPKMKRMUTLDI-UHFFFAOYSA-N,,,CHEMBL1669160,,319428.0
+[C][N][C][C][O][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][Ring1][Ring1][#C],CN1CCOc2cc(OC(=O)c3ccccc3)cnc12,3.3,DTNUUARSOITKQB-UHFFFAOYSA-N,,,CHEMBL1682829,,
+[N][C][S][C][C][C][C][C][C][=Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1sc2CCCCc2c1C(=O)NCc3ccccc3,3.52,ZYOUJZMRHKGFLP-UHFFFAOYSA-N,,,CHEMBL1632052,,
+[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],CN1CCC(CC1)Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23,3.21,HHHOBSDBLSOFLQ-UHFFFAOYSA-N,,,CHEMBL436511,,118451.0
+[C][C][Branch1][C][C][C][N][C][=N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][S][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][N][C][#N],CC(C)CNc1nc(nc(N2CCN(CC2)C(=O)C)c1N)C#N,2.4,ZXQICUPPYQSPMO-UHFFFAOYSA-N,,,CHEMBL514805,,173477.0
+[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)c2ccccc2)N3CCCC3,3.66,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,,
+[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2],CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccc(CO)c4,3.36,MVZJKIXWAVNGOX-UHFFFAOYSA-N,,,CHEMBL1223455,,228271.0
+[O][C@H1][Branch2][Ring2][=Branch2][C][C@H1][Branch1][C][O][\C][=C][\C][=C][Branch2][Ring1][Branch2][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][O],O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O,0.91,VGYFMXBACGZSIL-MCBHFWOFSA-N,5282452.0,"This molecule is a relatively newly developed cholesterol lowering agent (statin) that is associated with mild, asymptomatic and self-limited serum aminotransferase elevations during therapy, but has had limited use and has yet to be linked with clinically apparent acute liver injury.",CHEMBL1201753,,
+[N][C][=C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N],Nc1cccc2c3ccccc3C(=O)C(=O)c12,2.95,IPCICROLQBDSRE-UHFFFAOYSA-N,10632854.0,"cid is 10632854,compound_name is 1-Amino-phenanthrene-9,10-dione,cid_paras is 10632854,Molecular_Weight is 223.23,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 223.063328530,Monoisotopic_Mass is 223.063328530,Topological_Polar_Surface_Area is 60.2,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 352,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",CHEMBL52047,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3S(=O)(=O)C)cn2,2.4,WBNOMIXFUQWBTA-UHFFFAOYSA-N,,,CHEMBL2086681,,
+[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][Ring2][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F,2.87,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][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][C][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,0.57,LHCLWEHLDOMAOL-NRFANRHFSA-N,,,CHEMBL2030963,,351902.0
+[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],O=C(NCc1ccncc1)c2ccc(Oc3ccccc3)cc2,3.26,GFGKJXGFRNRWOF-UHFFFAOYSA-N,2568387.0,"CID is 2568387,compound_name is 4-phenoxy-N-(pyridin-4-ylmethyl)benzamide,cid_paras is 2568387,Molecular_Weight is 304.3,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 304.121177757,Monoisotopic_Mass is 304.121177757,Topological_Polar_Surface_Area is 51.2,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 354.0,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 45.3[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1607077,,313720.0
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)Cc3ccccc3,0.33,JBBOMVFXXYZQQP-UHFFFAOYSA-N,11517780.0,"cid is 11517780,compound_name is 2-(2-((4-(Benzylsulfonyl)piperazin-1-yl)methyl)-4-chlorophenoxy)acetic acid,cid_paras is 11517780,Molecular_Weight is 438.9,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 438.1016207,Monoisotopic_Mass is 438.1016207,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 627,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",CHEMBL1689111,,
+[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC(=O)C1CCNCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.4,AFEZLCYYYAHZRZ-GOSISDBHSA-N,,,CHEMBL2335901,,380339.0
+[C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],CN(C)C[C@H](O)Cc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,2.19,XNANHPIYZJMJSP-GYVBGXKYSA-N,,,CHEMBL564535,,
+[O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1ccnc2ccccc12,0.8,PMZDQRJGMBOQBF-UHFFFAOYSA-N,69141.0,"This molecule is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.",CHEMBL1232567,,
+[C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,4.31,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][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC,3.21,FUUAJSSRXYXCAH-UHFFFAOYSA-N,,,CHEMBL573735,,201917.0
+[C][C][=N][C][Branch1][C][C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CC1=NC(C)(N=C1N)c2cccc(c2)c3cccnc3,1.7,GGFQOAKBKNUHNP-UHFFFAOYSA-N,,,CHEMBL2180019,,367686.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][=N],COc1cc(F)ccc1c2cc(CNC3CCCC3)ccn2,1.71,JLVIGDFBOJCXJJ-UHFFFAOYSA-N,,,CHEMBL1779006,,326768.0
+[N][C][=Branch1][C][=N][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2],NC(=N)Nc1oc2ccccc2n1,1.91,FNGZREDJXWXRBW-UHFFFAOYSA-N,,,CHEMBL1407985,,
+[C][C][=N][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nc2nc(NC(=O)c3ccc(F)cc3)nn2c(O)c1Cc4ccccc4,2.2,GGRSTJBMFRIIGX-UHFFFAOYSA-N,,,CHEMBL1356763,,249817.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][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)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,3.47,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][N][Branch1][C][C][C][C][C][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],CN(C)CCCOc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1,1.3,JPFWBEDEFYHDAB-UHFFFAOYSA-N,,,CHEMBL186665,,110913.0
+[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],NNC(=O)c1ccncc1,-0.57,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,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],CCS(=O)(=O)c1ccc(cc1)c2cc(Cl)ccc2OCC(=O)O,-0.78,MREHKHMPXVGCAP-UHFFFAOYSA-N,,,CHEMBL1778641,,
+[C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][C][#N],Cn1cc(cc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,3.96,VGAFFETXOZKKCX-UHFFFAOYSA-N,,,CHEMBL2087856,,358395.0
+[C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][F][=N][NH1][Ring2][Ring1][=N],COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2F)n[nH]1,2.64,KDEZEJSFZUZWID-JTQLQIEISA-N,,,CHEMBL1650736,,318604.0
+[C][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],Cc1cccc(Nc2ncnc3ccccc23)c1,3.21,AHFDWKXLJCGQHE-UHFFFAOYSA-N,,,CHEMBL441083,,69027.0
+[O][C][C][C][N][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],OCCCNCCCOc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,1.41,LHQVVDIEPGMAMY-UHFFFAOYSA-N,,,CHEMBL550167,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][#N][C][=C][Ring2][Ring1][Branch2],CCOC(=O)c1ccc(OCCC2(CCN(CC2)c3ccc(C)nn3)C#N)cc1,3.54,LBGUVZFJZLPGDV-UHFFFAOYSA-N,,,CHEMBL1835907,,
+[C][C@H1][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][C][C@@][Ring1][Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][=C][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@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14,3.25,GZENKSODFLBBHQ-ILSZZQPISA-N,247839.0,This molecule is a corticosteroid hormone.,CHEMBL1201173,,
+[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)N3CCOCC3,1.61,GMMFPJSDOLRDOJ-UHFFFAOYSA-N,,,CHEMBL1338338,,
+[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],Cc1cc(Cl)ccc1N2CCN(CC2)C(=O)COCc3ccncc3,3.22,RXMRMUKXZYDILW-UHFFFAOYSA-N,,,CHEMBL1289232,,
+[C][C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CC1CN(CCN1)C(=O)c2cc3ccccc3[nH]2,0.94,HNVQQKFVQDIMFD-UHFFFAOYSA-N,10399535.0,"cid is 10399535,compound_name is (1H-Indol-2-yl)-(3-methyl-piperazin-1-yl)-methanone,cid_paras is 10399535,Molecular_Weight is 243.30,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 243.137162174,Monoisotopic_Mass is 243.137162174,Topological_Polar_Surface_Area is 48.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 320,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",CHEMBL341087,,76983.0
+[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1],Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4cn[nH]c4,1.51,LZMOSYUFVYJEPY-UHFFFAOYSA-N,11175137.0,"This molecule is a member of the class of piperidines carrying two aryl substituents (4-chlorophenyl and 4-(pyrazol-4-yl)phenyl) at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of piperidines and a member of monochlorobenzenes.",CHEMBL428462,,
+[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][O][N][=C][C][=C][Branch1][C][Cl][C][=Branch2][Ring1][Ring1][=C][C][Ring1][#Branch1][=C][Ring1][N][O][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=N][Ring1][=Branch1],Cc1cc(C)cc(c1)c2c(O)nc3cc(Cl)c(cc3c2OCCC4CCCCN4)C(=O)Nc5ccncn5,1.7,PBZUGIXUZZZNKG-UHFFFAOYSA-N,,,CHEMBL1184268,,
+[Cl][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],Clc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,4.37,OFGFKUJAQALHEW-UHFFFAOYSA-N,,,CHEMBL441479,,78507.0
+[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][C][C][C][C][C][N][Ring1][#Branch2][Ring1][#Branch1],CCOc1ccc(cc1)c2cnc3CCCCCn23,3.01,PALRXTFYFQKSTE-UHFFFAOYSA-N,,,CHEMBL1609658,,
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1],CNc1c(Br)cnc2[nH]c(nc12)c3ccnc(N)c3,2.83,YOUNKSLLTJRACV-UHFFFAOYSA-N,,,CHEMBL2011912,,348475.0
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,3.65,ZNLCRBCFRLCIFE-UHFFFAOYSA-N,,,CHEMBL1809044,,331666.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl],FC(F)(F)c1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,4.06,OPWYDQPIOWOAOA-HNNXBMFYSA-N,,,CHEMBL2036760,,353102.0
+[O][C][C][Branch1][C][O][C][O][C][=Branch1][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],OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,3.5,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][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C],CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C,1.94,FTXKVJPIFDKIID-YBAXTEPTSA-N,,,CHEMBL511444,,189427.0
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N],COc1cc(F)ccc1c2cccc(CNC3CCCC3)c2,2.29,KSYYFCDUINESKT-UHFFFAOYSA-N,,,CHEMBL1779004,,326766.0
+[C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,2.3,OWQIHYNKDOPWGC-UHFFFAOYSA-N,,,CHEMBL1669156,,319424.0
+[C][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,2.8,RMKWCFQVLOKCHU-UHFFFAOYSA-N,,,CHEMBL1669158,,319426.0
+[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C1CN2CCC1C(C2)c3ccc(cc3)c4ccccc4,1.76,ONKAPNPOBBUQAF-UHFFFAOYSA-N,10635295.0,"cid is 10635295,compound_name is (3S)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octane,cid_paras is 10635295,Molecular_Weight is 263.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 263.167399674,Monoisotopic_Mass is 263.167399674,Topological_Polar_Surface_Area is 3.2,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 304,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",CHEMBL319077,,58691.0
+[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],Cc1cc(NC(=O)c2oc(Nc3ccccc3F)nn2)ccc1N4CCOCC4,4.0,SEQUCPOOQSZJDC-UHFFFAOYSA-N,11711001.0,"cid is 11711001,compound_name is 5-(2-fluoroanilino)-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11711001,Molecular_Weight is 397.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 397.15501768,Monoisotopic_Mass is 397.15501768,Topological_Polar_Surface_Area is 92.5,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 550,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",CHEMBL2036569,,352986.0
+[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,-0.01,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,,
+[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1],Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CCOC5,0.8,LFBIBRZDFVGXGR-UHFFFAOYSA-N,,,CHEMBL524165,,175721.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=N][N][C][=Branch1][C][=O][O][Ring1][=Branch1][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cnc(OC)c(c3)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F,2.32,OWLVIJCXPBKECA-UHFFFAOYSA-N,,,CHEMBL2059379,,355772.0
+[Cl][C][=C][C][Branch1][C][Cl][=C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][C][Ring1][O][=C][Ring1][S],Clc1cc(Cl)c2c3C(=O)NNC(=O)c3[nH]c2c1,1.02,ICOOPSMEAJSNMY-UHFFFAOYSA-N,,,CHEMBL334492,,78390.0
+[C][C][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][C][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1],CCCCC(NC(=O)CC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)C4=CNC(=O)C=C4,2.89,ORCCEUNUHQADKD-UHFFFAOYSA-N,,,CHEMBL562847,,196355.0
+[F][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],Fc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,3.2,WFDORLFOPZGMLU-UHFFFAOYSA-N,11696668.0,"cid is 11696668,compound_name is 5-(3-fluoroanilino)-N-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11696668,Molecular_Weight is 384.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 384.13461659,Monoisotopic_Mass is 384.13461659,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 524,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",CHEMBL2036588,,353004.0
+[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3F)n2)cc1,2.1,HKTRJIILONQAFK-UHFFFAOYSA-N,6538995.0,"cid is 6538995,compound_name is 2,4-Bis anilino pyrimidine deriv. 12,cid_paras is 6538995,Molecular_Weight is 411.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 411.20705325,Monoisotopic_Mass is 411.20705325,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 492,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",CHEMBL101468,,58579.0
+[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],O=C(NC1CC1)c2cc(on2)c3cccs3,2.54,SYENTKHGMVKGAQ-UHFFFAOYSA-N,19582717.0,This molecule is a heteroarene and an aromatic amide.,CHEMBL1222381,,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch1],CCOc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,2.1,ZFFFVIWGCISVOP-UHFFFAOYSA-N,,,CHEMBL1399574,,
+[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][=Branch1][#Branch1][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CNc1c(Br)cnc2[nH]c(nc12)c3cccc(N)c3,2.96,JOPQBRQUFRAGQH-UHFFFAOYSA-N,,,CHEMBL2011910,,348473.0
+[N][C][=N][C][Branch1][C][N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Nc1nc(N)nc(n1)c2ccc(Cl)cc2,2.12,ZHMAVICRSKFCFD-UHFFFAOYSA-N,,,CHEMBL139250,,
+[C][O][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][N],COc1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1,2.4,IORLBXCLALTTBB-UHFFFAOYSA-N,,,CHEMBL2325695,,377855.0
+[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C1CCCCC1)C(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,1.69,LZJNFCVJVFKBPQ-UHFFFAOYSA-N,,,CHEMBL1916275,,
+[C][N][Branch1][C][C][C][C][C][C@][Branch1][P][O][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,1.48,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][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1,1.5,VKBDUVWMGIHBQL-UHFFFAOYSA-N,6539013.0,"cid is 6539013,compound_name is 4,6 Bis anilino pyrimidine deriv. 9,cid_paras is 6539013,Molecular_Weight is 409.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 409.21138974,Monoisotopic_Mass is 409.21138974,Topological_Polar_Surface_Area is 91.8,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 468,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",CHEMBL101779,,58735.0
+[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N,3.5,HOQAVGZLYRYHSO-UHFFFAOYSA-N,,,CHEMBL435582,,35606.0
+[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],O=C(CSc1ccccc1)N2CCN(CC2)C(=O)c3occc3,1.6,SXLXDQIYNZKFOQ-UHFFFAOYSA-N,839099.0,"CID is 839099,compound_name is 1-(2-Furoyl)-4-[(phenylthio)acetyl]piperazine,cid_paras is 839099,Molecular_Weight is 330.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 330.10381361,Monoisotopic_Mass is 330.10381361,Topological_Polar_Surface_Area is 79.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 418.0,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 >49.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1448843,,
+[N][C][=N][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][O][Ring1][Branch2],NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4c(F)ccc(F)c14,0.86,SYBIKAPEJWFEAV-UHFFFAOYSA-N,,,CHEMBL174310,,101856.0
+[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N],CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,-1.2,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,,
+[C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][Branch2][=N+1][Branch1][C][O-1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3,2.41,ANTSCNMPPGJYLG-UHFFFAOYSA-N,,,CHEMBL451,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2],CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccsc3[nH]2,3.1,DCXIUFCQYPGTGL-HNNXBMFYSA-N,,,CHEMBL218712,,136912.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring2][=C][N][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cc(F)cc(F)c2)N)C(=O)C(F)(F)F,1.38,DVNRYIBEOOQVDY-UHFFFAOYSA-N,,,CHEMBL262956,,3174.0
+[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],CC(C)N(C(C)C)c1nnc(N)s1,1.49,NMKUIHQPXZUGIB-UHFFFAOYSA-N,,,CHEMBL1418512,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C],CS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3)cc1,2.89,YQBDDKXLWVVVHC-UHFFFAOYSA-N,,,CHEMBL182074,,108390.0
+[N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],Nc1ccc(OCc2ccccc2)cc1,2.2,FIIDVVUUWRJXLF-UHFFFAOYSA-N,,,CHEMBL1351571,,248536.0
+[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NNCCc1ccccc1,-0.01,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][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(F)cc4,3.9,WUZQKQAXXKMHJZ-UHFFFAOYSA-N,,,CHEMBL1163492,,
+[N][C][=N][NH1][C][=N][C][=C][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring1][#C][Ring1][N],Nc1n[nH]c2ncc3CCCCCCc3c12,2.54,VSWKWWMJAASEEW-UHFFFAOYSA-N,,,CHEMBL1927251,,
+[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],C[C@@H](NC(=O)[C@H]1CCCNC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,1.69,UQUPPVNCPRBTOT-GCJKJVERSA-N,,,CHEMBL2335900,,380338.0
+[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O],Cc1c(Sc2ccc(Cl)cc2)c3c(C#N)c(Cl)ccc3n1CC(=O)O,1.6,YPACYKQXMOHNAV-UHFFFAOYSA-N,,,CHEMBL1917428,,339118.0
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-],1.74,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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][C][Branch1][=C][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c4cccc5ccccc45,1.9,SIZWDJIHABLBSP-UHFFFAOYSA-N,,,CHEMBL412119,,167723.0
+[C][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4,3.17,BQWCXAMITVBWIR-FEAGIOCNSA-N,,,CHEMBL1682938,,
+[C][C][=C][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][#C],Cc1ccnc(NCc2ccccc2O)c1,3.35,VQKDOWCHFDCYAG-UHFFFAOYSA-N,,,CHEMBL1517664,,
+[C][C][Branch1][C][C][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][N][C][C][N][Branch1][Branch2][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],CC(C)c1onc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,3.3,UNGZTVLHLKAKQE-OAHLLOKOSA-N,,,CHEMBL2086690,,357939.0
+[O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][C][C][S][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,3.12,FAXCNWHLDSZHPC-QHCPKHFHSA-N,,,CHEMBL1807820,,331256.0
+[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][N],COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCS(=O)(=O)C)CC5,3.1,UCAMAKXQBMFBLP-UHFFFAOYSA-N,,,CHEMBL1809064,,331686.0
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][Branch1][C][N][S][N+1][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(cc1)c2nc(N)s[n+]2c3ccccc3,2.19,WRLLQHDGZSTNQV-UHFFFAOYSA-O,,,CHEMBL1739708,,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][P],O=C1NC(=O)C(Cc2ccc3ccccc3c2)S1,2.41,OLOOKIQNTSJZJH-UHFFFAOYSA-N,,,CHEMBL281266,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1],Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cn(C)cn4,2.54,IIZZQZANQFYVIQ-UHFFFAOYSA-N,,,CHEMBL2059866,,355891.0
+[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(CN1CCOCC1)Nc2ccc(cc2OCC3CC3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6,3.3,YUZWKYFHKYQPMO-UHFFFAOYSA-N,,,CHEMBL1669154,,319422.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1],c1ccc(cc1)c2[nH]nc3ccccc23,3.79,MXBKCOLSUUYOHT-UHFFFAOYSA-N,,,CHEMBL315708,,50925.0
+[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2cccnc2)C(F)(F)F,2.08,CBVDKJDKOREVOE-UHFFFAOYSA-N,10761920.0,"cid is 10761920,compound_name is N-[4-(3-Pyridinylsulfonyl)phenyl]-2-hydroxy-2-methyl-3,3,3-trifluoropropanamide,cid_paras is 10761920,Molecular_Weight is 374.3,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 374.05481256,Monoisotopic_Mass is 374.05481256,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 583,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",CHEMBL139557,,
+[C][C][C][C][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CCCCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4,1.4,MPEDBZJPDXRPGZ-UHFFFAOYSA-N,,,CHEMBL1180272,,
+[O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][#N],OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C#N,-0.48,SYOKIDBDQMKNDQ-XWTIBIIYSA-N,6918537.0,This molecule is an amino acid amide.,CHEMBL142703,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],CCOc1ccccc1N2CCN(Cc3c[nH]nc3c4ccc(F)cc4)CC2,3.38,TXHDMRAYYSONQK-UHFFFAOYSA-N,,,CHEMBL1443631,,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3,2.9,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,,
+[F][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][C@H1][Branch1][#Branch2][C][N][N][=N][C][=C][Ring1][Branch1][F][O][C][Ring1][N][=O],Fc1cc(ccc1C2=CCS(=O)(=O)CC2)N3C[C@H](Cn4nncc4F)OC3=O,3.54,SJAIABNAHLTLCF-CYBMUJFWSA-N,,,CHEMBL179190,,105039.0
+[C][C@@H1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][Ring1][=N][=N][Ring2][Ring1][C],C[C@@H]1CC[C@H](CC1)Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2,2.35,BPKWHAUDIQIJCD-XULTWRPTSA-N,,,CHEMBL1807850,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,1.65,JOFQERPJMGKMMX-QGZVFWFLSA-N,,,CHEMBL205742,,127018.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],CC(=O)C1=Cc2ccc(O)cc2OC1=O,0.87,BRQZHMHHZLRXOO-UHFFFAOYSA-N,,,CHEMBL153064,,91260.0
+[C][C@@][Branch1][C][O][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCN2CCOCC2)C(F)(F)F,2.14,SORDPRCCLIYEOW-OAHLLOKOSA-N,10813807.0,"cid is 10813807,compound_name is (2R)-N-[2-chloro-4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide,cid_paras is 10813807,Molecular_Weight is 459.9,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 7,Exact_Mass is 459.0842541,Monoisotopic_Mass is 459.0842541,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 670,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",CHEMBL75821,,40200.0
+[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=Ring1][N],[O-][N+](=O)c1cccc2C(=O)C(=O)c3ccccc3c12,2.6,ZJQSMTNUXDRCDQ-UHFFFAOYSA-N,,,CHEMBL50149,,25561.0
+[C][C][=Branch1][C][=O][N][C@@H1][C][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1],CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c6ccccc16,2.96,FYCCIHGGLTVNRX-HHHXNRCGSA-N,10410064.0,"cid is 10410064,compound_name is N-[(1R)-1'-(9H-carbazol-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide,cid_paras is 10410064,Molecular_Weight is 423.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 423.231062557,Monoisotopic_Mass is 423.231062557,Topological_Polar_Surface_Area is 48.1,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 686,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",CHEMBL1934123,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O],CC(C)(C)C(=O)N[C@H]1CCCCNC1=O,0.58,FAFRIRJGUOTURZ-QMMMGPOBSA-N,11735999.0,"cid is 11735999,compound_name is 2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]propanamide,cid_paras is 11735999,Molecular_Weight is 212.29,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 212.152477885,Monoisotopic_Mass is 212.152477885,Topological_Polar_Surface_Area is 58.2,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 256,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",CHEMBL512607,,
+[O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,2.4,UAFBQETUXPWPCQ-UHFFFAOYSA-N,,,CHEMBL1669157,,319425.0
+[C][C][C][S][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3CCCCC3,0.64,WRUCIVYHYJGMDK-UHFFFAOYSA-N,,,CHEMBL2177613,,366514.0
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][NH1][N][=N][Ring1][Branch1],Cc1ccc(cc1)c2c[nH]nn2,2.58,ZPCIKQLLQORQCV-UHFFFAOYSA-N,,,CHEMBL193610,,118643.0
+[C][C][C][C][O][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][Ring1][P][=N][Ring2][Ring1][=Branch1],CCCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)O)c3)c2n1,0.14,SJNDRKWPSCLZAX-UHFFFAOYSA-N,,,CHEMBL1089518,,
+[O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],O=S(=O)(Nc1cccc2[nH]ncc12)c3cccs3,1.7,MIMZJKFDVCADOO-UHFFFAOYSA-N,,,CHEMBL1527495,,293586.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)NCc2ccccc2N3CCC(CO)CC3,1.03,RILUGKNQULOTLJ-UHFFFAOYSA-N,,,CHEMBL1951181,,344747.0
+[C][O][C][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],COCCNCc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,0.87,FARZBDPBWHIGIU-UHFFFAOYSA-N,11725319.0,"cid is 11725319,compound_name is 1-(3-Carbamoyl-5-(4-((2-methoxyethylamino)methyl)phenyl)thiophen-2-yl)urea,cid_paras is 11725319,Molecular_Weight is 348.4,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 348.12561169,Monoisotopic_Mass is 348.12561169,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 430,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",CHEMBL452273,,168783.0
+[C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],C[C@H](NC(=O)c1c(C)nn(C2CCCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,1.97,FIMCKHZCISLYMQ-SFHVURJKSA-N,,,CHEMBL1934415,,
+[C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][Ring2][C][N][C][=Branch2][Ring1][=N][=N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][O],CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)cc4)cc3C2=O)C)C1,2.4,FRKXOBMDEXCHHD-SFHVURJKSA-N,,,CHEMBL243001,,144963.0
+[N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],Nc1ccc2cn[nH]c2c1,0.52,KEJFADGISRFLFO-UHFFFAOYSA-N,81423.0,This molecule is a member of indazoles.,CHEMBL594707,,208493.0
+[C][C][=C][C][=Branch1][Branch1][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],Cc1cc(n[nH]1)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,3.41,INFAZCALLSRXIC-UHFFFAOYSA-N,,,CHEMBL560241,,
+[N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1],Nc1ccc(cn1)C(=O)Nc2cccc(c2)c3nc(N4CCOCC4)c5oc6ncccc6c5n3,3.44,YBPIBGNBHHGLEB-UHFFFAOYSA-N,9956222.0,This molecule is an aromatic amide.,CHEMBL2178735,,
+[F][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],Fc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,3.1,PLIAUDLHFFFJEG-UHFFFAOYSA-N,,,CHEMBL1609717,,314440.0
+[C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(CC(=O)NC(=N1)N)c2ccccc2,0.62,CJGRNSIXWOGIIC-UHFFFAOYSA-N,,,CHEMBL238087,,150059.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccccc3[nH]2,3.4,QHLOERMHEQAPEA-SFHVURJKSA-N,10830616.0,"cid is 10830616,compound_name is 1H-Indole-2-carboxylic acid ((S)-1-dimethylcarbamoyl-2-phenyl-ethyl)-amide,cid_paras is 10830616,Molecular_Weight is 335.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 335.16337692,Monoisotopic_Mass is 335.16337692,Topological_Polar_Surface_Area is 65.2,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 474,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",CHEMBL319165,,57873.0
+[C][C@H1][Branch2][Ring1][#Branch1][N][C][=C][N][=C][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][=N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],C[C@H](Nc1cncc(Nc2ncc(C)s2)n1)c3ncc(F)cn3,1.91,LPLPZSMLCGODQL-VIFPVBQESA-N,,,CHEMBL1087898,,215240.0
+[C][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=N][C][NH1][N][=C][Branch1][#C][O][C][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Cl][C][=N][Ring2][Ring2][C],Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1,3.4,UWUFUUGZSOQBCY-UHFFFAOYSA-N,11684684.0,"cid is 11684684,compound_name is 1-(2-{[4-({3-chloro-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol,cid_paras is 11684684,Molecular_Weight is 496.0,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 495.1785654,Monoisotopic_Mass is 495.1785654,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 659,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",CHEMBL255170,,165493.0
+[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],OC(=O)c1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.31,CUIDNQSCWXAPRS-UHFFFAOYSA-N,,,CHEMBL2158824,,363412.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3,-1.01,IGXKSKWHHHYBFM-UHFFFAOYSA-N,4369451.0,"CID is 4369451,compound_name is 5-(4-Methoxybiphenyl-3-YL)-1,2,5-thiadiazolidin-3-one 1,1-dioxide,cid_paras is 4369451,Molecular_Weight is 318.3,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 318.06742811,Monoisotopic_Mass is 318.06742811,Topological_Polar_Surface_Area is 84.1,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 510.0,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",CHEMBL193233,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],CCOc1ccccc1CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,1.13,VKISKXWEKUKQJG-QHCPKHFHSA-N,,,CHEMBL1945290,,343423.0
+[C][C][C][C][N][C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][=N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][O],CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O,-0.3,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,,
+[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],OC(=O)COc1ccc(cc1c2ccccc2c3ccccc3)C(F)(F)F,1.38,UVPKNLYZFYMWGO-UHFFFAOYSA-N,,,CHEMBL1778630,,
+[C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1],Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccc(Cl)cc4)CC3)C2,0.64,FXYMZHCQKFWAQZ-UHFFFAOYSA-N,,,CHEMBL1290078,,
+[C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2],COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,2.18,HHCLGERVDPIQQT-ZDUSSCGKSA-N,,,CHEMBL2151326,,
+[C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3,2.79,SMRBJTWWHGZDHF-UHFFFAOYSA-N,,,CHEMBL1289575,,
+[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CO)c4ccc(Cl)cc4,2.4,ZVHIYNJZANDKEG-UHFFFAOYSA-N,,,CHEMBL2325737,,377897.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C],CNC(=O)c1cccc(c1c2ccc(CC(C)C)cc2)S(=O)(=O)Nc3ncc(C)nc3OC,1.68,LUGPNDHPEZLAMX-UHFFFAOYSA-N,11754394.0,"cid is 11754394,compound_name is 3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]benzamide,cid_paras is 11754394,Molecular_Weight is 468.6,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 468.18312656,Monoisotopic_Mass is 468.18312656,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 733,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",CHEMBL32066,,14515.0
+[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Oc1ccc(cc1)[N+](=O)[O-],1.5,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][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CCC(CC)NC(=O)c1cnn(Cc2ccccc2)c1NS(=O)(=O)c3ccc(C)cc3,1.52,VAHWUGMTTGPDQF-UHFFFAOYSA-N,,,CHEMBL1916267,,
+[O][C][=C][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][O],Oc1cccc2Oc3ccccc3C(=O)c12,3.8,BNLRKUSVMCIOGU-UHFFFAOYSA-N,5376036.0,"This molecule is a natural product found in Hypericum beanii, Hypericum henryi, and other organisms with data available.",CHEMBL187368,,111435.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][C],COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C,3.61,GTEPNHLYGWAOMI-UHFFFAOYSA-N,,,CHEMBL216053,,135027.0
+[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5,2.05,QHIMVPIOWKYPSO-UHFFFAOYSA-N,,,CHEMBL169186,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][C][O][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][C][=Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C],COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(cn4)N(C)C)c3)c2cc1OC,2.36,DYSDUQPAIATDAA-UHFFFAOYSA-N,,,CHEMBL1940107,,342640.0
+[C][Branch2][Ring2][Branch2][C][N][C][C][C][C][C][C][=Ring1][=Branch1][C][=C][Branch2][Ring1][C][N][=C][Branch1][#Branch1][N][=C][Ring1][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],C(Cn1c2CCCCc2c3c(nc(nc13)N4CCCC4)N5CCCC5)N6CCOCC6,3.6,UCTBRBDQLGKNHH-UHFFFAOYSA-N,,,CHEMBL335759,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=N][Ring2][Ring1][C],CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)nn2,2.93,UDMVFDQGWCZSIY-UHFFFAOYSA-N,,,CHEMBL2086657,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)N)C(=O)C(F)(F)F,0.68,NEIDWSCQVXGHGF-UHFFFAOYSA-N,,,CHEMBL11084,,3199.0
+[C][C][=C][C][=N][C][=N][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],Cc1ccnc2nc(nn12)C(=O)Nc3nccs3,0.31,IGDGSTFCYHKBHS-UHFFFAOYSA-N,2531445.0,"CID is 2531445,compound_name is 7-methyl-N-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide,cid_paras is 2531445,Molecular_Weight is 260.28,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 260.04803007,Monoisotopic_Mass is 260.04803007,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 330.0,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",CHEMBL1605804,,
+[O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],OC(=O)[C@H](Cc1ccc(cc1)N2CCN(CC2)c3ccccc3)NC(=O)c4c(Cl)cccc4Cl,0.08,PMKNVYUBESXINP-QHCPKHFHSA-N,,,CHEMBL402311,,158488.0
+[C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1],CCNC(=O)Nc1nc2cc(ccc2[nH]1)c3cccnc3,2.34,KWSSMBHDMXPYIA-UHFFFAOYSA-N,,,CHEMBL472524,,169912.0
+[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],CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,2.93,HNSDLXPSAYFUHK-UHFFFAOYSA-N,11339.0,"This molecule is an orally available, over-the-counter laxative and stool softener used to treat or prevent constipation. This molecule has not been linked to serum enzyme elevations during therapy or to clinically apparent liver injury with jaundice.",CHEMBL1477036,,
+[C][N][C][C][C][C][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],CN1CCCC1CCOC(C)(c2ccccc2)c3ccc(Cl)cc3,3.04,YNNUSGIPVFPVBX-UHFFFAOYSA-N,,,CHEMBL315157,,
+[N][C][=N][C][Branch1][=Branch2][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],NC1=NC(CC(=O)N1)c2ccc(Cl)c(Cl)c2,1.46,UZBGOMQLPVPSHH-UHFFFAOYSA-N,,,CHEMBL235763,,150060.0
+[O][C][=C][Branch1][Ring1][C][#N][C][=Branch1][N][=N][C][=C][C][=N][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4OC(F)(F)F,3.45,VHBHGRJDLFMVBX-UHFFFAOYSA-N,,,CHEMBL1957366,,345586.0
+[N][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],NCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,2.69,NEBLOWDPQKVZJW-UHFFFAOYSA-N,,,CHEMBL1623092,,
+[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,-0.51,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,,
+[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][O][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],O[C@@H](CNCCOCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,0.83,SWIWUIRVOIOIIY-IBGZPJMESA-N,,,CHEMBL1807832,,331268.0
+[C][N][C][C][C][C@@H1][Branch2][Ring2][Branch2][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][O],CN1CCC[C@@H]([C@H]1C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO,2.41,RJSKOAOWDAMMHR-GMAHTHKFSA-N,,,CHEMBL134908,,81077.0
+[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COC(=O)COc1ccc(cn1)C(=O)Nc2ccc(F)cc2,2.43,QIBUUCFTHGXSFM-UHFFFAOYSA-N,10402760.0,"cid is 10402760,compound_name is [5-(4-Fluorophenylcarbamoyl)Pyridin-2-Yloxy]Acetic Acid Methyl Ester,cid_paras is 10402760,Molecular_Weight is 304.27,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 304.08593506,Monoisotopic_Mass is 304.08593506,Topological_Polar_Surface_Area is 77.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 386,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",CHEMBL36643,,
+[C][C][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],CCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,0.8,IFBXEFWXXBKZDR-UHFFFAOYSA-N,,,CHEMBL1180194,,
+[C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],Cc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,3.42,OGZIZBLZLLIMTJ-UHFFFAOYSA-N,11696580.0,"cid is 11696580,compound_name is 5-(3-methylanilino)-N-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide,cid_paras is 11696580,Molecular_Weight is 380.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 380.15968852,Monoisotopic_Mass is 380.15968852,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 518,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",CHEMBL2036733,,353076.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],CCOC(=O)c1ccc(OCC2CN(C2)c3ccc(C)nn3)cc1,3.1,DLKJQHYJZRHBSL-UHFFFAOYSA-N,,,CHEMBL1835910,,
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C],COc1cc(F)ccc1c2cncc(CNC3CCCCC3)c2,2.6,HUYAYYNMFWAVOZ-UHFFFAOYSA-N,,,CHEMBL1779007,,326769.0
+[O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][S],Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccn4)c1,1.78,AMZPDASESZAAOP-UHFFFAOYSA-N,,,CHEMBL1824376,,334083.0
+[C][C][C][C][Branch1][P][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1CC(N(C(=O)C)c2ccccc2)c3ccccc3N1S(=O)(=O)c4ccccc4,3.68,VSEQHQHTFSCJDD-UHFFFAOYSA-N,,,CHEMBL1081772,,
+[O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],OCCc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1,3.85,YNSNYERZCZJZER-UHFFFAOYSA-N,,,CHEMBL496929,,180723.0
+[C][C][N][Branch2][Ring2][Branch2][C][C][C][N][Branch2][Ring1][N][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][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],CCN(C1CCN(CCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,3.21,WLNCGIQLHPVTPW-UHFFFAOYSA-N,,,CHEMBL199147,,120111.0
+[C][O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],COc1cccc2[nH]ncc12,2.1,RHXWAMSYANZWMS-UHFFFAOYSA-N,24729333.0,"cid is 24729333,compound_name is 4-Methoxy-1H-indazole,cid_paras is 24729333,Molecular_Weight is 148.16,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 148.063662883,Monoisotopic_Mass is 148.063662883,Topological_Polar_Surface_Area is 37.9,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 140.0,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",CHEMBL15932,,
+[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],Clc1ccc2ncccc2c1C(=O)NCC3CCCCC3,2.65,ITRDTWBRIGTAOE-UHFFFAOYSA-N,,,CHEMBL558748,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][P][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1][N],CN1C(=O)C=C(CCc2ccc3ccccc3c2)N=C1N,2.7,LTYRZHLAUJRMPD-UHFFFAOYSA-N,11594328.0,"cid is 11594328,compound_name is 2-Amino-3-methyl-6-[2-(2-naphthyl)ethyl]pyrimidin-4(3H)-one,cid_paras is 11594328,Molecular_Weight is 279.34,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 279.137162174,Monoisotopic_Mass is 279.137162174,Topological_Polar_Surface_Area is 58.7,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 469,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",CHEMBL237889,,150053.0