inchikey stringlengths 27 27 | name stringlengths 5 122 | smiles stringlengths 1 323 | logka float64 0 12 ⌀ | source stringclasses 3
values | n_heavy int64 1 91 | scaffold_family stringclasses 5
values | known_scaffold bool 2
classes | tmax_known float64 0 1 | is_novel bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|
AAIHWHGLVCKBGZ-UHFFFAOYSA-N | AAIHWHGLVCKBGZ | CC(C)C#CCNC=O | null | qm9 | 9 | null | false | 0.1026 | true |
AAIIOHLTLWEMCP-UHFFFAOYSA-N | AAIIOHLTLWEMCP | C1NC1C12OC3CC1C32 | null | qm9 | 9 | null | false | 0.129 | true |
AAIIZTWLPBIJGA-CXUHLZMHSA-N | AAIIZTWLPBIJGA | Oc1ccccc1/C=N/NC(=S)NC1CC2C=CC1C2 | null | geom_drugs | 20 | null | false | 0.0897 | true |
AAIJCFQQRWBAFC-HEFXARFJSA-N | AAIJCFQQRWBAFC | CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21 | null | geom_drugs | 29 | null | false | 0.1209 | true |
AAIJEURQKZASKQ-UHFFFAOYSA-N | AAIJEURQKZASKQ | Cc1ccc(F)c(C)c1 | null | qm9 | 9 | null | false | 0.1273 | true |
AAIKREZGUXVKTN-UHFFFAOYSA-N | AAIKREZGUXVKTN | COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | null | geom_drugs | 24 | null | false | 0.1884 | true |
AAIKZASNSMAOGO-UHFFFAOYSA-N | AAIKZASNSMAOGO | c1cnccncoc1 | null | qm9 | 9 | null | false | 0.0508 | true |
AAILEWXSEQLMNI-UHFFFAOYSA-N | AAILEWXSEQLMNI | O=c1cccn[nH]1 | null | geom_drugs | 7 | null | false | 0.1111 | true |
AAIMXWPKUBSQNM-UHFFFAOYSA-N | AAIMXWPKUBSQNM | Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccco1 | null | geom_drugs | 26 | null | false | 0.1266 | true |
AAINVONCQMFNEO-UHFFFAOYSA-N | AAINVONCQMFNEO | CC(C#N)C1(O)CC1O | null | qm9 | 9 | null | false | 0.2143 | true |
AAINWHXBUKJDJF-UHFFFAOYSA-N | AAINWHXBUKJDJF | NS(=O)(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1 | null | geom_drugs | 25 | null | false | 0.1034 | true |
AAIOPLKMESRUOC-UHFFFAOYSA-N | AAIOPLKMESRUOC | O=C(NC1CCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1 | null | geom_drugs | 25 | null | false | 0.1408 | true |
AAIOXXIRNCHNMB-UHFFFAOYSA-N | AAIOXXIRNCHNMB | O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1 | null | geom_drugs | 29 | null | false | 0.1184 | true |
AAISMRVATULTLV-UHFFFAOYSA-N | AAISMRVATULTLV | O=S(=O)(NCc1cccnc1)c1cc(Cl)ccc1Cl | null | geom_drugs | 19 | null | false | 0.1111 | true |
AAISTUFXBZKBEU-UHFFFAOYSA-N | AAISTUFXBZKBEU | COCC1(CO)CCO1 | null | qm9 | 9 | null | false | 0.2692 | true |
AAISUDVSXFOHOW-LFIBNONCSA-N | AAISUDVSXFOHOW | Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1 | null | geom_drugs | 24 | null | false | 0.1818 | true |
AAITUNLWLVHUMS-RIYZIHGNSA-N | AAITUNLWLVHUMS | CC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O | null | geom_drugs | 19 | null | false | 0.1385 | true |
AAITYCASMPCAAB-UHFFFAOYSA-N | AAITYCASMPCAAB | O=CC(=O)N1CC2CC21 | null | qm9 | 9 | null | false | 0.129 | true |
AAIUAISLYPTWHT-UHFFFAOYSA-N | AAIUAISLYPTWHT | CN1C2C3OC(C3O)C21 | null | qm9 | 9 | null | false | 0.0714 | true |
AAIUCVHMISBIEU-UHFFFAOYSA-N | AAIUCVHMISBIEU | CC(=O)NCCn1ccc2ccccc21 | null | geom_drugs | 15 | null | false | 0.1754 | true |
AAIUSJQCOVGWTL-UHFFFAOYSA-N | AAIUSJQCOVGWTL | CC1CC(C#N)C2CN12 | null | qm9 | 9 | null | false | 0.0976 | true |
AAIVVQDGLIMYBQ-RFPFOJJUSA-N | AAIVVQDGLIMYBQ | O=C(NN1C(=O)C2C3C=CC([C@@H]2C1=O)C31CC1)c1ccccc1 | null | geom_drugs | 23 | null | false | 0.129 | true |
AAIVVQDGLIMYBQ-UHFFFAOYSA-N | AAIVVQDGLIMYBQ | O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1 | null | geom_drugs | 23 | null | false | 0.129 | true |
AAIYARYQJOBWIE-VULFUBBASA-N | AAIYARYQJOBWIE | COc1cccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)c1 | null | geom_drugs | 32 | null | false | 0.125 | true |
AAIYDYZRMWSWKI-UHFFFAOYSA-N | AAIYDYZRMWSWKI | CC12NC1CC1(O)CC12 | null | qm9 | 9 | null | false | 0.2143 | true |
AAIYJZKKBMDVSP-UHFFFAOYSA-N | AAIYJZKKBMDVSP | O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1 | null | geom_drugs | 20 | null | false | 0.1081 | true |
AAJDSJCBTBMOPG-UHFFFAOYSA-N | AAJDSJCBTBMOPG | CCCC12OC3C1CC32 | null | qm9 | 9 | null | false | 0.2222 | true |
AAJGLQBFERJSSV-UHFFFAOYSA-N | AAJGLQBFERJSSV | CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1 | null | geom_drugs | 28 | null | false | 0.15 | true |
AAJGTVXRCUDTNQ-CIAFOILYSA-N | AAJGTVXRCUDTNQ | O=C(N/N=C/c1ccco1)c1cccc(NC(=O)c2ccccc2Cl)c1 | null | geom_drugs | 26 | null | false | 0.1067 | true |
AAJHBUBXFOFUFH-UHFFFAOYSA-N | AAJHBUBXFOFUFH | Nc1cnc(O)oc1=O | null | qm9 | 9 | null | false | 0.1167 | true |
AAJHNBNHSXRALI-UHFFFAOYSA-N | AAJHNBNHSXRALI | C#CC1(C#N)OC1C#N | null | qm9 | 9 | null | false | 0.0645 | true |
AAJHOEQMTSTUJP-UHFFFAOYSA-N | AAJHOEQMTSTUJP | CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | null | geom_drugs | 31 | null | false | 0.1277 | true |
AAJINUUEBDIAGI-UHFFFAOYSA-N | 1-(2-Cyanophenyl)-3-(4-fluorophenyl)thiourea | N#Cc1ccccc1NC(=S)Nc1ccc(F)cc1 | null | geom_drugs | 19 | null | false | 0.0909 | true |
AAJIOFUVLXKEJB-UHFFFAOYSA-N | AAJIOFUVLXKEJB | CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1 | null | geom_drugs | 29 | null | false | 0.1667 | true |
AAJIXYYFUWHLKI-UHFFFAOYSA-N | AAJIXYYFUWHLKI | CCOc1ccc(NC(=O)CNC(=O)c2ccco2)cc1 | null | geom_drugs | 21 | null | false | 0.2063 | true |
AAJJHYDKLWTJCD-UHFFFAOYSA-N | AAJJHYDKLWTJCD | O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccn2)CC1 | null | geom_drugs | 28 | null | false | 0.1446 | true |
AAJJLMKTUZDHEC-UHFFFAOYSA-N | AAJJLMKTUZDHEC | CCN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1 | null | geom_drugs | 21 | null | false | 0.1304 | true |
AAJKAKDFFNGTCX-UHFFFAOYSA-N | AAJKAKDFFNGTCX | COC1CNCC(=O)C1 | null | qm9 | 9 | null | false | 0.1562 | true |
AAJLDCPLKAAORC-UHFFFAOYSA-N | AAJLDCPLKAAORC | CC12CCC(C=O)C1O2 | null | qm9 | 9 | null | false | 0.122 | true |
AAJLRXQUJXOGTL-MTEHDHEFSA-N | AAJLRXQUJXOGTL | COc1ccccc1/C=C/C=N/NC(=O)c1cnccn1 | null | geom_drugs | 21 | null | false | 0.1013 | true |
AAJNCMAXGCXPSF-CPNJWEJPSA-N | AAJNCMAXGCXPSF | Clc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1 | null | geom_drugs | 21 | null | false | 0.1846 | true |
AAJNTGYUCARMSA-UHFFFAOYSA-N | AAJNTGYUCARMSA | COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)CCN(C)CC1 | null | geom_drugs | 36 | null | false | 0.1569 | true |
AAJOPMHTWQOBSN-UHFFFAOYSA-N | AAJOPMHTWQOBSN | S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1 | null | geom_drugs | 20 | null | false | 0.1194 | true |
AAJPBGSVEDDJSI-UHFFFAOYSA-N | AAJPBGSVEDDJSI | CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | null | geom_drugs | 27 | null | false | 0.1111 | true |
AAJPKRBDZASFOT-UHFFFAOYSA-N | AAJPKRBDZASFOT | CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1 | null | geom_drugs | 33 | null | false | 0.1688 | true |
AAJQTWWVKREOQP-UHFFFAOYSA-N | AAJQTWWVKREOQP | O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 | null | geom_drugs | 23 | null | false | 0.1818 | true |
AAJRGFLICCXVHY-UHFFFAOYSA-N | AAJRGFLICCXVHY | CC1C2CC1(C)C2CO | null | qm9 | 9 | null | false | 0.1852 | true |
AAJSLLAMJKOTMI-UHFFFAOYSA-N | AAJSLLAMJKOTMI | O=C(CSc1ncn[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl | null | geom_drugs | 25 | null | false | 0.1176 | true |
AAJSORZPWSFOMG-UHFFFAOYSA-N | AAJSORZPWSFOMG | CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 | null | geom_drugs | 29 | null | false | 0.1395 | true |
AAJXZKMGUIMSEV-UHFFFAOYSA-N | AAJXZKMGUIMSEV | COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)ccc32)cc1 | null | geom_drugs | 27 | null | false | 0.1224 | true |
AAJZGIJQXHXUCX-UHFFFAOYSA-N | AAJZGIJQXHXUCX | Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1 | null | geom_drugs | 24 | null | false | 0.1803 | true |
AAKBJLBKEFORKA-UHFFFAOYSA-N | AAKBJLBKEFORKA | c1onc2c1CNC2 | null | qm9 | 8 | null | false | 0.1228 | true |
AAKBKSANSMEPRC-UHFFFAOYSA-N | 1H-indol-2-yl(morpholin-4-yl)methanone | O=C(c1cc2ccccc2[nH]1)N1CCOCC1 | null | geom_drugs | 17 | null | false | 0.2031 | true |
AAKDIVRPNMEHQS-UHFFFAOYSA-N | AAKDIVRPNMEHQS | CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1 | null | geom_drugs | 33 | null | false | 0.1528 | true |
AAKDMZQFSPTWBO-UHFFFAOYSA-N | AAKDMZQFSPTWBO | CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1 | null | geom_drugs | 24 | null | false | 0.1867 | true |
AAKDPCMOSKMCJP-UHFFFAOYSA-N | AAKDPCMOSKMCJP | COC(=O)CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 | null | geom_drugs | 22 | null | false | 0.1467 | true |
AAKGITIJYOFIBH-UHFFFAOYSA-N | AAKGITIJYOFIBH | O=C(NCc1cccs1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1 | null | geom_drugs | 22 | null | false | 0.1235 | true |
AAKIMHLJHRBNET-UHFFFAOYSA-N | AAKIMHLJHRBNET | CC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1 | null | geom_drugs | 22 | null | false | 0.1806 | true |
AAKIVSYPQBEFNF-ZPHPHTNESA-N | AAKIVSYPQBEFNF | COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)cc1 | null | geom_drugs | 30 | null | false | 0.1071 | true |
AAKJBOXANFFSDJ-UHFFFAOYSA-N | AAKJBOXANFFSDJ | CCC1C2C(=O)C3C2N13 | null | qm9 | 9 | null | false | 0.1613 | true |
AAKJLRGGTJKAMG-UHFFFAOYSA-O | AAKJLRGGTJKAMG | C#Cc1cccc([NH2+]c2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | null | geom_drugs | 29 | null | false | 0.0926 | true |
AAKKTZPXZJLQRE-UHFFFAOYSA-N | AAKKTZPXZJLQRE | COc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1 | null | geom_drugs | 28 | null | false | 0.1013 | true |
AAKMJXBIIHGEFU-UHFFFAOYSA-N | AAKMJXBIIHGEFU | CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1 | null | geom_drugs | 30 | null | false | 0.0833 | true |
AAKNZVGEPPGBGK-UHFFFAOYSA-N | AAKNZVGEPPGBGK | C#CC1(C)OC1C#N | null | qm9 | 8 | null | false | 0.0769 | true |
AAKOAFHGLFVXOR-UHFFFAOYSA-N | AAKOAFHGLFVXOR | CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(OC)cc1 | null | geom_drugs | 24 | null | false | 0.1264 | true |
AAKOJKQMPSAJIG-UHFFFAOYSA-N | AAKOJKQMPSAJIG | COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1 | null | geom_drugs | 26 | null | false | 0.1467 | true |
AAKOYCVQAYQRIG-JFLMPSFJSA-N | AAKOYCVQAYQRIG | O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1 | null | geom_drugs | 35 | null | false | 0.16 | true |
AAKQZDCEBUKFHD-UHFFFAOYSA-N | 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole | FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1 | null | geom_drugs | 18 | null | false | 0.1194 | true |
AAKSJEDIWKZHQD-UHFFFAOYSA-N | AAKSJEDIWKZHQD | CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cnn(CC)c2)CC1 | null | geom_drugs | 29 | null | false | 0.1149 | true |
AAKSNWHRVQHZEW-UHFFFAOYSA-N | AAKSNWHRVQHZEW | COc1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F | null | geom_drugs | 32 | null | false | 0.1222 | true |
AAKSTVXHRNNNGZ-UHFFFAOYSA-N | AAKSTVXHRNNNGZ | Clc1ccc(-n2nnnc2CN2CCOCC2)cc1 | null | geom_drugs | 19 | null | false | 0.1449 | true |
AAKUGLDBNILBQK-UHFFFAOYSA-N | AAKUGLDBNILBQK | COc1ccc(N2C(=O)CSC2c2cccc(OC)c2OC)cc1 | null | geom_drugs | 24 | null | false | 0.1039 | true |
AAKUOVDEBIZSJE-UHFFFAOYSA-N | AAKUOVDEBIZSJE | O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1 | null | geom_drugs | 21 | null | false | 0.1452 | true |
AAKUPJTYLNKERK-ACAGNQJTSA-N | AAKUPJTYLNKERK | CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O | null | geom_drugs | 20 | null | false | 0.1757 | true |
AAKVSQKPLNUJKV-UHFFFAOYSA-N | AAKVSQKPLNUJKV | C#CC1OCC(C)C1=O | null | qm9 | 9 | null | false | 0.1935 | true |
AAKWMGDOOVHENN-UHFFFAOYSA-N | AAKWMGDOOVHENN | CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1 | null | geom_drugs | 30 | null | false | 0.1364 | true |
AAKYALYUIAIXEB-UHFFFAOYSA-N | AAKYALYUIAIXEB | Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1 | null | geom_drugs | 26 | null | false | 0.1467 | true |
AAKZCIHQRMMMAC-UHFFFAOYSA-N | AAKZCIHQRMMMAC | CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3cc(Br)ccc3n(C)c2n1 | null | geom_drugs | 34 | null | false | 0.134 | true |
AALAMDHRAXQYQW-UHFFFAOYSA-N | AALAMDHRAXQYQW | CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1 | null | geom_drugs | 19 | null | false | 0.1538 | true |
AALBSNQDJDYHSI-UHFFFAOYSA-N | AALBSNQDJDYHSI | O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 | null | geom_drugs | 33 | null | false | 0.1209 | true |
AALBWBPELQNTGL-UHFFFAOYSA-N | AALBWBPELQNTGL | CCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1 | null | geom_drugs | 22 | null | false | 0.1098 | true |
AALCHAKPJXCSQC-UHFFFAOYSA-N | AALCHAKPJXCSQC | O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCCC1C(=O)O | null | geom_drugs | 29 | null | false | 0.1642 | true |
AALFHFWRWXELGR-UHFFFAOYSA-N | AALFHFWRWXELGR | O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1N1CCOCC1 | null | geom_drugs | 26 | null | false | 0.2237 | true |
AALFXMWXGAJNMT-UHFFFAOYSA-N | AALFXMWXGAJNMT | CC1C2COC2C2OC12 | null | qm9 | 9 | null | false | 0.0769 | true |
AALHCMPYVOKBEC-UHFFFAOYSA-N | AALHCMPYVOKBEC | CC12CC(N)C1(C#N)O2 | null | qm9 | 9 | null | false | 0.1613 | true |
AALHEJVFGKQASC-UHFFFAOYSA-N | AALHEJVFGKQASC | CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | null | geom_drugs | 30 | null | false | 0.1286 | true |
AALHTVFNLNVHJX-UHFFFAOYSA-N | AALHTVFNLNVHJX | Cc1nc(-c2cn[nH]c2-c2ccc(O)cc2O)cs1 | null | geom_drugs | 19 | null | false | 0.1739 | true |
AALICEQLWZCSCB-UHFFFAOYSA-N | AALICEQLWZCSCB | C#CC(C#N)CC(C)O | null | qm9 | 9 | null | false | 0.0682 | true |
AALIMZKVFUIMTO-UHFFFAOYSA-N | AALIMZKVFUIMTO | COCCCNc1oc(-c2ccccc2F)nc1C#N | null | geom_drugs | 20 | null | false | 0.1392 | true |
AALJBWFAPIPTGL-UHFFFAOYSA-N | AALJBWFAPIPTGL | O=C1C=CC2(CO2)C1O | null | qm9 | 9 | null | false | 0.1579 | true |
AALJDLQELQAHIE-UHFFFAOYSA-N | AALJDLQELQAHIE | CCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1 | null | geom_drugs | 19 | null | false | 0.1311 | true |
AALJFFRFEBGHPM-UHFFFAOYSA-N | AALJFFRFEBGHPM | CC(C)OC(=O)CNc1n[nH]c(=S)[nH]c1=O | null | geom_drugs | 16 | null | false | 0.127 | true |
AALKGALVYCZETF-UHFFFAOYSA-N | AALKGALVYCZETF | CCC(O)C(O)CO | null | qm9 | 8 | null | false | 0.1364 | true |
AALMRCUSSDYMBE-UHFFFAOYSA-N | AALMRCUSSDYMBE | COc1ccc(C2C=C(C)Nc3nc4ccccc4n32)cc1 | null | geom_drugs | 22 | null | false | 0.12 | true |
AALOEZGCFHDEHM-UHFFFAOYSA-N | AALOEZGCFHDEHM | N#Cc1c(N)n[nH]c1CCCN | null | geom_drugs | 12 | null | false | 0.2 | true |
AALOKJJBOZKMIL-UHFFFAOYSA-N | AALOKJJBOZKMIL | CC1=C(C#N)C(=O)NC1 | null | qm9 | 9 | null | false | 0.125 | true |
AALPCSZCRJQTNT-UHFFFAOYSA-N | AALPCSZCRJQTNT | C#CCn1nnc(C)n1 | null | qm9 | 9 | null | false | 0.082 | true |
AALPWUGBAOXTOC-UHFFFAOYSA-N | AALPWUGBAOXTOC | CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12 | null | geom_drugs | 31 | null | false | 0.1375 | true |
AALQRZYXRYPZSN-UHFFFAOYSA-N | AALQRZYXRYPZSN | Cc1ccc(O)c(C(=O)CC(=O)c2ccc(Cl)cc2)c1 | null | geom_drugs | 20 | null | false | 0.1333 | true |
AALQZTJWQWHSPB-UHFFFAOYSA-N | AALQZTJWQWHSPB | COCCCN(C(C)=O)c1nc(-c2ccc(OC)cc2)cs1 | null | geom_drugs | 22 | null | false | 0.1154 | true |
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