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 |
|---|---|---|---|---|---|---|---|---|---|
AAAAAYDCCDIPAC-UHFFFAOYSA-N | AAAAAYDCCDIPAC | COC(=O)C1CC2OC21 | null | qm9 | 9 | null | false | 0.125 | true |
AAABHMIRDIOYOK-UHFFFAOYSA-N | AAABHMIRDIOYOK | Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1 | null | geom_drugs | 27 | null | false | 0.3194 | true |
AAACOSUXEVDPSL-UHFFFAOYSA-N | AAACOSUXEVDPSL | Cc1ccc(S(=O)(=O)C2CCCCC2=O)cc1 | null | geom_drugs | 17 | null | false | 0.1282 | true |
AAADJTFUPWEOSD-UHFFFAOYSA-N | AAADJTFUPWEOSD | O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCc1ccc(F)cc1 | null | geom_drugs | 28 | null | false | 0.1918 | true |
AAAFNFZYVYYALD-UHFFFAOYSA-N | AAAFNFZYVYYALD | COCC(C)NCc1ccc(C)cc1C | null | geom_drugs | 15 | null | false | 0.1026 | true |
AAAJHRMBUHXWLD-UHFFFAOYSA-N | AAAJHRMBUHXWLD | O=C1NCCCN1Cc1ccc(Cl)cc1 | null | geom_drugs | 15 | null | false | 0.1714 | true |
AAALJVGKDXJHPX-UHFFFAOYSA-N | AAALJVGKDXJHPX | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CCc1ccccn1 | null | geom_drugs | 26 | null | false | 0.1529 | true |
AAALVYBICLMAMA-UHFFFAOYSA-N | AAALVYBICLMAMA | O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21 | null | geom_drugs | 25 | null | false | 0.1111 | true |
AAAMXMUGVOROGY-UHFFFAOYSA-N | AAAMXMUGVOROGY | CCC1=CC2CC(C1)C2 | null | qm9 | 9 | null | false | 0.1892 | true |
AAAPTRVNSYQELA-UHFFFAOYSA-N | AAAPTRVNSYQELA | CCN(CC)CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 | null | geom_drugs | 30 | null | false | 0.1512 | true |
AAAQFGUYHFJNHI-SFHVURJKSA-N | AAAQFGUYHFJNHI | CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | null | geom_drugs | 30 | null | false | 0.119 | true |
AAASNKNLMQBKFV-UHFFFAOYSA-N | AAASNKNLMQBKFV | COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1 | null | geom_drugs | 26 | null | false | 0.137 | true |
AAASOQGPWIXNKB-UHFFFAOYSA-N | AAASOQGPWIXNKB | NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 | null | geom_drugs | 24 | null | false | 0.1471 | true |
AAASRNHSMGFXGC-UHFFFAOYSA-N | AAASRNHSMGFXGC | Cc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1 | null | geom_drugs | 23 | null | false | 0.1739 | true |
AAAWJUMVTPNRDT-UHFFFAOYSA-N | AAAWJUMVTPNRDT | CC(CO)CCCO | null | qm9 | 8 | null | false | 0.125 | true |
AAAWRDCWFBVNLC-UHFFFAOYSA-N | AAAWRDCWFBVNLC | O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1Cc1ccccc1 | null | geom_drugs | 30 | null | false | 0.1098 | true |
AAAYSHMCBYUFIR-MFOYZWKCSA-N | AAAYSHMCBYUFIR | Cc1ccc(OCC(=O)N/N=C\c2ccc(O)cc2)c([N+](=O)[O-])c1 | null | geom_drugs | 24 | null | false | 0.1235 | true |
AABAVQUZXRXZII-UHFFFAOYSA-N | AABAVQUZXRXZII | COc1cc(CCC(=O)OCc2ccccc2C#N)cc(OC)c1OC | null | geom_drugs | 26 | null | false | 0.1127 | true |
AABAXVYXHFJILS-UHFFFAOYSA-N | AABAXVYXHFJILS | CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)c12 | null | geom_drugs | 30 | null | false | 0.125 | true |
AABBIAHYCFIYCS-UHFFFAOYSA-N | AABBIAHYCFIYCS | CC(=N)OC(CO)CO | null | qm9 | 9 | null | false | 0.1667 | true |
AABCJBBNSYLDFX-UHFFFAOYSA-N | AABCJBBNSYLDFX | COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)c1 | null | geom_drugs | 29 | null | false | 0.15 | true |
AABCWKAVZKTWQL-UHFFFAOYSA-N | AABCWKAVZKTWQL | CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 | null | geom_drugs | 24 | null | false | 0.1389 | true |
AABFQPXMRIEYFI-UHFFFAOYSA-N | AABFQPXMRIEYFI | O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1 | null | geom_drugs | 26 | null | false | 0.2353 | true |
AABFWJDLCCDJJN-UHFFFAOYSA-N | AABFWJDLCCDJJN | COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1 | null | geom_drugs | 25 | null | false | 0.1316 | true |
AABFXCDONKQRCK-UHFFFAOYSA-N | AABFXCDONKQRCK | CCOC1CCC1OC | null | qm9 | 9 | null | false | 0.1429 | true |
AABJEMQLIHBZAW-UHFFFAOYSA-N | AABJEMQLIHBZAW | COc1ccc(CN2C(=O)c3cccnc3C2O)cc1 | null | geom_drugs | 20 | null | false | 0.1277 | true |
AABJFGNYJCCAEA-UHFFFAOYSA-N | AABJFGNYJCCAEA | Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1 | null | geom_drugs | 20 | null | false | 0.2647 | true |
AABJYFIMJNUFTG-UHFFFAOYSA-N | AABJYFIMJNUFTG | O=CC1(C2CO2)CC1O | null | qm9 | 9 | null | false | 0.1724 | true |
AABMBUOGQKVHTF-UHFFFAOYSA-N | AABMBUOGQKVHTF | C1CC2OC2C2(C1)CN2 | null | qm9 | 9 | null | false | 0.129 | true |
AABMYQRIDJGGCB-UHFFFAOYSA-N | AABMYQRIDJGGCB | Cc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc(C)c1C | null | geom_drugs | 24 | null | false | 0.1905 | true |
AABNPINSHNGBSO-UHFFFAOYSA-N | AABNPINSHNGBSO | CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C | null | geom_drugs | 25 | null | false | 0.1389 | true |
AABQKCGHQPAYNW-UHFFFAOYSA-N | AABQKCGHQPAYNW | Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O | null | geom_drugs | 24 | null | false | 0.1389 | true |
AABQOSHDRSWHSN-UHFFFAOYSA-N | AABQOSHDRSWHSN | CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O | null | geom_drugs | 21 | null | false | 0.1111 | true |
AABRHZGJNCJRSJ-UHFFFAOYSA-N | AABRHZGJNCJRSJ | CC1OCC2C3CC1C23 | null | qm9 | 9 | null | false | 0.1053 | true |
AABRVEGFFZBXII-UHFFFAOYSA-N | AABRVEGFFZBXII | NC1=C(C=O)CCOC1 | null | qm9 | 9 | null | false | 0.0909 | true |
AABTWRKUKUPMJG-UHFFFAOYSA-N | AABTWRKUKUPMJG | Cc1coc(C)c1 | null | qm9 | 7 | null | false | 0.1111 | true |
AABUGWYIYRPMSD-UHFFFAOYSA-N | AABUGWYIYRPMSD | Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2Cl)cc1 | null | geom_drugs | 22 | null | false | 0.1053 | true |
AABUHSBGEIUSRJ-KPKJPENVSA-N | AABUHSBGEIUSRJ | CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1 | null | geom_drugs | 21 | null | false | 0.1607 | true |
AABUMLBBOGWWER-UHFFFAOYSA-N | AABUMLBBOGWWER | Oc1cc(O)c(O)[nH]1 | null | qm9 | 8 | null | false | 0.1373 | true |
AABUNLHOJSIYEC-UHFFFAOYSA-N | N-cyclopropyl-5-oxo-1-phenylpyrrolidine-3-carboxamide | O=C(NC1CC1)C1CC(=O)N(c2ccccc2)C1 | null | geom_drugs | 18 | null | false | 0.129 | true |
AABWFJNELHIBFF-UHFFFAOYSA-N | AABWFJNELHIBFF | OC12CCN3CC1(O)C32 | null | qm9 | 9 | null | false | 0.1852 | true |
AABWTUYIJAFSTA-UHFFFAOYSA-N | AABWTUYIJAFSTA | COC(=O)c1cn(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)c(=O)c2ccccc12 | null | geom_drugs | 29 | null | false | 0.125 | true |
AABYLPRACHMDSN-DDKMDXNESA-N | AABYLPRACHMDSN | C[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1 | null | geom_drugs | 31 | null | false | 0.1733 | true |
AABYLPRACHMDSN-PVLDIMPDSA-N | AABYLPRACHMDSN | C[C@@H](C(=O)NCC1CC1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | null | geom_drugs | 31 | null | false | 0.1733 | true |
AACAEFJUSSVLPI-UHFFFAOYSA-N | AACAEFJUSSVLPI | O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1 | null | geom_drugs | 22 | null | false | 0.1194 | true |
AACAKXDXYHEHDJ-LURJTMIESA-N | AACAKXDXYHEHDJ | C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12 | null | geom_drugs | 16 | null | false | 0.1379 | true |
AACAKXDXYHEHDJ-UHFFFAOYSA-N | AACAKXDXYHEHDJ | CC(C(=O)O)c1n[nH]c(=O)c2ccccc12 | null | geom_drugs | 16 | null | false | 0.1379 | true |
AACALNSOMDQMRY-UHFFFAOYSA-N | AACALNSOMDQMRY | Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F | null | geom_drugs | 23 | null | false | 0.1486 | true |
AACAWOVYMPVKMD-UHFFFAOYSA-N | AACAWOVYMPVKMD | CC(C)NC(=S)N1CCN(S(C)(=O)=O)CC1 | null | geom_drugs | 16 | null | false | 0.0862 | true |
AACBBVORPYYWAY-MFKUBSTISA-N | AACBBVORPYYWAY | COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 | null | geom_drugs | 34 | null | false | 0.122 | true |
AACDJRCBLHATIE-UHFFFAOYSA-N | AACDJRCBLHATIE | CC1C2C3(O)CC3C12O | null | qm9 | 9 | null | false | 0.2308 | true |
AACFOTJVMPRKAO-UHFFFAOYSA-N | AACFOTJVMPRKAO | COC(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1 | null | geom_drugs | 25 | null | false | 0.1818 | true |
AACFPJSJOWQNBN-UHFFFAOYSA-N | AACFPJSJOWQNBN | O=C1NCCCc2c1oc1ccc(O)cc21 | null | geom_drugs | 16 | null | false | 0.1449 | true |
AACGAMXGVRSOQK-GZTJUZNOSA-N | AACGAMXGVRSOQK | Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccc([N+](=O)[O-])cc1 | null | geom_drugs | 29 | null | false | 0.1313 | true |
AACHQGUVDTXMKX-UHFFFAOYSA-N | AACHQGUVDTXMKX | COCCNC(=O)C(=O)NNC(=O)COc1ccc(OC)cc1 | null | geom_drugs | 23 | null | false | 0.1639 | true |
AACHWZJIHLKAMS-UHFFFAOYSA-N | AACHWZJIHLKAMS | COc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 | null | geom_drugs | 26 | null | false | 0.1111 | true |
AACIDTMCKGMVSR-UHFFFAOYSA-N | AACIDTMCKGMVSR | Cc1c(O)c[nH]c1O | null | qm9 | 8 | null | false | 0.1321 | true |
AACIMONGSYLUTG-UHFFFAOYSA-N | AACIMONGSYLUTG | CC1C2CC(C2)C2OC12 | null | qm9 | 9 | null | false | 0.1481 | true |
AACMKKWADJBYOE-UHFFFAOYSA-N | AACMKKWADJBYOE | c1ccc2oc(-c3ccn[nH]3)cc2c1 | null | geom_drugs | 14 | null | false | 0.1389 | true |
AACMTVUEMCPCHE-UHFFFAOYSA-N | AACMTVUEMCPCHE | O=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F | null | geom_drugs | 22 | null | false | 0.1216 | true |
AACNFBWTGDBFJF-UHFFFAOYSA-N | AACNFBWTGDBFJF | COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 | null | geom_drugs | 25 | null | false | 0.1087 | true |
AACNXXXZOJOKTO-UHFFFAOYSA-O | AACNXXXZOJOKTO | COc1ccccc1N1CC[NH+](CC(O)COc2ccc(C)c(C)c2)CC1 | null | geom_drugs | 27 | null | false | 0.1235 | true |
AACOOWOKZWQECM-UHFFFAOYSA-N | AACOOWOKZWQECM | Oc1oc(-c2cccc3ccccc23)nc1C=NCc1ccccc1 | null | geom_drugs | 25 | null | false | 0.1364 | true |
AACQMVIBLMTTMT-UHFFFAOYSA-N | AACQMVIBLMTTMT | CC(O)C12CC1OC2=O | null | qm9 | 9 | null | false | 0.1842 | true |
AACQNLGLOQKBPZ-UHFFFAOYSA-N | AACQNLGLOQKBPZ | CC1(C=O)C=CC(=O)O1 | null | qm9 | 9 | null | false | 0.1356 | true |
AACQPHKVQWIMOP-UHFFFAOYSA-N | AACQPHKVQWIMOP | Cn1c(CNC(=O)CNC(=O)Cc2ccccc2)cc(=O)n(C)c1=O | null | geom_drugs | 25 | null | false | 0.2667 | true |
AACRNVSNVJHCII-UHFFFAOYSA-N | AACRNVSNVJHCII | N#CC1(C(N)=O)CCC1 | null | qm9 | 9 | null | false | 0.1481 | true |
AACRTFVHFCAWQM-UHFFFAOYSA-N | AACRTFVHFCAWQM | CN(C)CCCNc1oc(-c2ccccc2)nc1C#N | null | geom_drugs | 20 | null | false | 0.2308 | true |
AACRWZVDRSTLKY-UHFFFAOYSA-N | AACRWZVDRSTLKY | O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1 | null | geom_drugs | 18 | null | false | 0.0976 | true |
AACUKVXTFOXDGE-UHFFFAOYSA-N | AACUKVXTFOXDGE | CCOC(=O)C(CC)Sc1ncnc2c1nnn2-c1ccc(F)cc1 | null | geom_drugs | 25 | null | false | 0.1184 | true |
AACUVVMEFJMWSX-VIZOYTHASA-N | AACUVVMEFJMWSX | COc1ccc(CO/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1 | null | geom_drugs | 21 | null | false | 0.1304 | true |
AACVCICCSUEVIJ-UHFFFAOYSA-N | AACVCICCSUEVIJ | O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3 | null | geom_drugs | 20 | null | false | 0.1132 | true |
AACVSBAZVYNSFH-UHFFFAOYSA-O | AACVSBAZVYNSFH | CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)c(F)c2)CC1 | null | geom_drugs | 21 | null | false | 0.1875 | true |
AACYBGHKLHTHHO-UHFFFAOYSA-N | AACYBGHKLHTHHO | CCCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12 | null | geom_drugs | 30 | null | false | 0.1358 | true |
AACZKKTXNWTCOF-UHFFFAOYSA-N | AACZKKTXNWTCOF | CCC(=NO)C(C)=NO | null | qm9 | 9 | null | false | 0.0833 | true |
AADBEZALNPVNKC-UHFFFAOYSA-N | AADBEZALNPVNKC | CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2 | null | geom_drugs | 16 | null | false | 0.1277 | true |
AADBJECSUIDPGN-UHFFFAOYSA-N | AADBJECSUIDPGN | CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(Cl)cc1)CS(=O)(=O)C2 | null | geom_drugs | 25 | null | false | 0.1549 | true |
AADBUWLLWUXWFS-UHFFFAOYSA-N | AADBUWLLWUXWFS | Nc1coc(=O)cc1N | null | qm9 | 9 | null | false | 0.1273 | true |
AADCDMQTJNYOSS-LBPRGKRZSA-O | AADCDMQTJNYOSS | CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O | null | geom_drugs | 23 | null | false | 0.1039 | true |
AADCKMNBUAAAFK-UHFFFAOYSA-N | AADCKMNBUAAAFK | O=c1c2ccccc2ncn1-c1ccc(Cl)c(Cl)c1 | null | geom_drugs | 19 | null | false | 0.1493 | true |
AADCSMJZVWEHJE-UHFFFAOYSA-N | AADCSMJZVWEHJE | COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Br | null | geom_drugs | 27 | null | false | 0.0976 | true |
AADDNCUWOUKCJB-UHFFFAOYSA-N | AADDNCUWOUKCJB | O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccccc3c2C1 | null | geom_drugs | 32 | null | false | 0.1379 | true |
AADHGWGGROCAHV-UHFFFAOYSA-N | AADHGWGGROCAHV | CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C | null | geom_drugs | 35 | null | false | 0.1818 | true |
AADHNFIRCRYOGZ-UHFFFAOYSA-N | AADHNFIRCRYOGZ | COc1ccc(C2=NN(c3nc(C(=O)O)cs3)C(O)(C(F)(F)F)C2)c(OC)c1 | null | geom_drugs | 28 | null | false | 0.1124 | true |
AADMKFJZHGZUOL-UHFFFAOYSA-N | AADMKFJZHGZUOL | Cc1nc2nc(C)c(CCC(=O)NCc3ccc4c(c3)OCO4)c(C)n2n1 | null | geom_drugs | 27 | null | false | 0.1579 | true |
AADNNAAUXYCHFO-UHFFFAOYSA-O | AADNNAAUXYCHFO | COc1cccc(CN2CC[NH+](S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC | null | geom_drugs | 30 | null | false | 0.1316 | true |
AADOHPJLNNJGGG-UHFFFAOYSA-N | AADOHPJLNNJGGG | Nc1nc(NCC2CCCO2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-] | null | geom_drugs | 25 | null | false | 0.1087 | true |
AADORYZVGJDNSZ-UHFFFAOYSA-N | AADORYZVGJDNSZ | COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1 | null | geom_drugs | 29 | null | false | 0.1111 | true |
AADPSPMQYLGCHH-UHFFFAOYSA-N | AADPSPMQYLGCHH | O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2 | null | geom_drugs | 31 | null | false | 0.1319 | true |
AADRLICLFOKYNJ-UKTHLTGXSA-N | AADRLICLFOKYNJ | CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O | null | geom_drugs | 23 | null | false | 0.1013 | true |
AADSRSCSJBIQMT-UHFFFAOYSA-N | AADSRSCSJBIQMT | O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1 | null | geom_drugs | 23 | null | false | 0.1571 | true |
AADUNGUUVWMGSR-UHFFFAOYSA-N | AADUNGUUVWMGSR | OCCc1ccon1 | null | qm9 | 8 | null | false | 0.1613 | true |
AADUQJRYRNECME-UHFFFAOYSA-N | AADUQJRYRNECME | CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12 | null | geom_drugs | 29 | null | false | 0.1481 | true |
AADVNQLYBAPSEP-UHFFFAOYSA-N | AADVNQLYBAPSEP | COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1 | null | geom_drugs | 24 | null | false | 0.1333 | true |
AADVYOLRSYCRNH-UHFFFAOYSA-N | AADVYOLRSYCRNH | N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1 | null | geom_drugs | 21 | null | false | 0.1321 | true |
AADVZSXPNRLYLV-UHFFFAOYSA-N | AADVZSXPNRLYLV | O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | null | geom_drugs | 25 | null | false | 0.1205 | true |
AAEBLTIYGHUNIT-UHFFFAOYSA-N | AAEBLTIYGHUNIT | CC1C2CC(=O)C1CO2 | null | qm9 | 9 | null | false | 0.1613 | true |
AAEBXBCBSAHACW-UHFFFAOYSA-N | AAEBXBCBSAHACW | COC1OC=NCC1C | null | qm9 | 9 | null | false | 0.0732 | true |
AAEHBDXVEKNZGM-UHFFFAOYSA-N | AAEHBDXVEKNZGM | C#CCC12CC1C(=O)O2 | null | qm9 | 9 | null | false | 0.1795 | true |
AAEKMTGQUDBXAI-UHFFFAOYSA-N | AAEKMTGQUDBXAI | O=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1 | null | geom_drugs | 21 | null | false | 0.1176 | true |
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