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 |
|---|---|---|---|---|---|---|---|---|---|
AAENDLOOOBUGSA-UHFFFAOYSA-N | AAENDLOOOBUGSA | N#CCC1CC2CN2C1 | null | qm9 | 9 | null | false | 0.129 | true |
AAEQYZNWJLCHTR-DHXKCHKJSA-N | AAEQYZNWJLCHTR | CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cc(C)oc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 | null | geom_drugs | 41 | null | false | 0.0965 | true |
AAEUFXBXQGVMLW-UHFFFAOYSA-N | AAEUFXBXQGVMLW | O=CC1NC12CN1CC12 | null | qm9 | 9 | null | false | 0.0976 | true |
AAEUJKNZUMOJDJ-UHFFFAOYSA-N | AAEUJKNZUMOJDJ | O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1 | null | geom_drugs | 32 | null | false | 0.1647 | true |
AAEULRSAZVNPNS-UHFFFAOYSA-N | AAEULRSAZVNPNS | CC(C)NC(=S)NCc1cccnc1 | null | geom_drugs | 14 | null | false | 0.1525 | true |
AAEUUDDQBCAIDK-UHFFFAOYSA-N | AAEUUDDQBCAIDK | CCCn1ncc(CN2CCC(Cc3cccc(F)c3)(C(=O)OCC)CC2)c1C | null | geom_drugs | 29 | null | false | 0.1222 | true |
AAEVODVMYWBVMS-UHFFFAOYSA-N | AAEVODVMYWBVMS | CC12C(=O)CN1CC2O | null | qm9 | 9 | null | false | 0.1892 | true |
AAEXESBLHLXYCD-UHFFFAOYSA-N | AAEXESBLHLXYCD | COc1ccc(CNC(=O)CCSCc2ccccc2C)cc1 | null | geom_drugs | 23 | null | false | 0.1818 | true |
AAEXTICMMYDGTO-UHFFFAOYSA-N | AAEXTICMMYDGTO | CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21 | null | geom_drugs | 21 | null | false | 0.1918 | true |
AAEXXOZGIFVBAZ-UHFFFAOYSA-N | AAEXXOZGIFVBAZ | CC1C2OC3C2N2C1C32 | null | qm9 | 9 | null | false | 0.0513 | true |
AAEYGEZFRUBYFH-UHFFFAOYSA-N | AAEYGEZFRUBYFH | CCC(CC)C(=O)Nc1ccc(C)c(O)c1 | null | geom_drugs | 16 | null | false | 0.1786 | true |
AAEYKBMFOXEUJY-UHFFFAOYSA-N | AAEYKBMFOXEUJY | COc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12 | null | geom_drugs | 25 | null | false | 0.1667 | true |
AAFATYSWBYJIIM-UHFFFAOYSA-N | AAFATYSWBYJIIM | Cc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1 | null | geom_drugs | 24 | null | false | 0.1129 | true |
AAFCIQNXBXIJOS-UHFFFAOYSA-N | AAFCIQNXBXIJOS | Cc1ccc(N(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1 | null | geom_drugs | 24 | null | false | 0.1429 | true |
AAFCYXMSNWRZFF-UHFFFAOYSA-N | AAFCYXMSNWRZFF | O=C1OCc2nnoc21 | null | qm9 | 9 | null | false | 0.125 | true |
AAFGIQSTTNXKHE-UHFFFAOYSA-N | AAFGIQSTTNXKHE | O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl | null | geom_drugs | 32 | null | false | 0.1183 | true |
AAFGQGUAUKKREU-NKFKGCMQSA-N | AAFGQGUAUKKREU | CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21 | null | geom_drugs | 37 | null | false | 0.1264 | true |
AAFITTGNWDYGJF-UHFFFAOYSA-N | AAFITTGNWDYGJF | CC(C)(C)CC(=O)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1 | null | geom_drugs | 32 | null | false | 0.1263 | true |
AAFJMTJWSYZCLD-UHFFFAOYSA-N | AAFJMTJWSYZCLD | CCCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1 | null | geom_drugs | 21 | null | false | 0.15 | true |
AAFJXTWDIAOYFI-UHFFFAOYSA-N | AAFJXTWDIAOYFI | CN(c1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1 | null | geom_drugs | 23 | null | false | 0.1235 | true |
AAFJXZWCNVJTMK-GUCUJZIJSA-N | AAFJXZWCNVJTMK | O[C@H]([C@H](O)[C@@H]1CO1)[C@H]1CO1 | null | geom_drugs | 10 | null | false | 0.1304 | true |
AAFLPVJDDXCZOG-UHFFFAOYSA-N | AAFLPVJDDXCZOG | N#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1 | null | geom_drugs | 23 | null | false | 0.1618 | true |
AAFMEUUZRXLGAY-UHFFFAOYSA-N | AAFMEUUZRXLGAY | O=C(O)C#Cc1cccc2ccccc12 | null | geom_drugs | 15 | null | false | 0.1509 | true |
AAFMLKQWFWNBFF-UHFFFAOYSA-N | AAFMLKQWFWNBFF | CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(C2CCCCC2)c1=O | null | geom_drugs | 30 | null | false | 0.1209 | true |
AAFMULPTSGQUEJ-UHFFFAOYSA-N | AAFMULPTSGQUEJ | COC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)c2ccccc12 | null | geom_drugs | 25 | null | false | 0.1045 | true |
AAFOVPUUTGEHOG-UHFFFAOYSA-N | AAFOVPUUTGEHOG | CCc1ccc(NC(=O)Cn2nnc(-c3ccc(C)cc3-n3cnnn3)n2)cc1 | null | geom_drugs | 29 | null | false | 0.1392 | true |
AAFOXJMQRPXLRQ-UHFFFAOYSA-O | AAFOXJMQRPXLRQ | CC1CC[NH+](C(c2cccs2)c2nnnn2Cc2ccccc2)CC1 | null | geom_drugs | 25 | null | false | 0.0952 | true |
AAFPEBOTHTYVHR-UHFFFAOYSA-N | AAFPEBOTHTYVHR | COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1 | null | geom_drugs | 30 | null | false | 0.1294 | true |
AAFPLTRZFLGACO-UHFFFAOYSA-N | AAFPLTRZFLGACO | CC1CCC12CC(=O)C2 | null | qm9 | 9 | null | false | 0.1724 | true |
AAFQCOVHSHLUOB-UHFFFAOYSA-N | AAFQCOVHSHLUOB | CC1C2CC(C)(C)C12 | null | qm9 | 8 | null | false | 0.16 | true |
AAFRCQDHFOJMHZ-UHFFFAOYSA-N | AAFRCQDHFOJMHZ | O=CC1OC2CC2O1 | null | qm9 | 8 | null | false | 0.1538 | true |
AAFRQIKTQYLVMC-UHFFFAOYSA-N | AAFRQIKTQYLVMC | COCCNC(=O)C(c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 | null | geom_drugs | 37 | null | false | 0.1538 | true |
AAFSCBARLTYFOK-UHFFFAOYSA-N | AAFSCBARLTYFOK | CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4CC)CC3)s2)cc1 | null | geom_drugs | 41 | null | false | 0.1238 | true |
AAFSPNPZAGNJGF-UHFFFAOYSA-O | AAFSPNPZAGNJGF | [NH2+]=C1NC2[C-](C=O)C12O | null | qm9 | 9 | null | false | 0.1212 | true |
AAFUEGLNUSDCRU-UHFFFAOYSA-N | AAFUEGLNUSDCRU | CC(CC#CCN1CCOCC1)OCCC#N | null | geom_drugs | 17 | null | false | 0.0822 | true |
AAFWBBJBFBIFPB-UHFFFAOYSA-N | AAFWBBJBFBIFPB | O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1 | null | geom_drugs | 25 | null | false | 0.1452 | true |
AAFWFVZHWDWSPW-UHFFFAOYSA-O | AAFWFVZHWDWSPW | O=C(CN1CC[NH+](c2ncccn2)CC1)N(Cc1ccccc1)c1ccc(F)cc1 | null | geom_drugs | 30 | null | false | 0.1233 | true |
AAFWGXZKDLGSEQ-UHFFFAOYSA-N | AAFWGXZKDLGSEQ | Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCC2=CCCCC2)CC1 | null | geom_drugs | 31 | null | false | 0.1354 | true |
AAFZDYDDZPHGMB-UHFFFAOYSA-N | AAFZDYDDZPHGMB | CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1 | null | geom_drugs | 29 | null | false | 0.1098 | true |
AAFZRILVYMNKMI-UHFFFAOYSA-N | AAFZRILVYMNKMI | CCC#CC1CC=CC1 | null | qm9 | 9 | null | false | 0.2 | true |
AAGFIORJXVOUBC-UHFFFAOYSA-N | AAGFIORJXVOUBC | CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1 | null | geom_drugs | 34 | null | false | 0.1463 | true |
AAGFPTSOPGCENQ-JLNYLFASSA-N | (-)-Sophocarpine | O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 | null | geom_drugs | 18 | null | false | 0.1364 | true |
AAGGCGZIYMJGNC-UHFFFAOYSA-N | AAGGCGZIYMJGNC | CCCNC(=O)COc1ccccc1[N+](=O)[O-] | null | geom_drugs | 17 | null | false | 0.1613 | true |
AAGGUCRASUJPPN-UHFFFAOYSA-N | AAGGUCRASUJPPN | COc1ccc(C(=O)Cn2nnc(-c3cccs3)n2)cc1 | null | geom_drugs | 21 | null | false | 0.1169 | true |
AAGHSXAQLNUOMI-UHFFFAOYSA-N | AAGHSXAQLNUOMI | CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1 | null | geom_drugs | 33 | null | false | 0.1183 | true |
AAGJFCHUSGHWCI-UHFFFAOYSA-N | AAGJFCHUSGHWCI | CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC | null | geom_drugs | 27 | null | false | 0.1184 | true |
AAGKECVCOPVRLG-UHFFFAOYSA-N | AAGKECVCOPVRLG | O=C(O)C1C2CCC(C2)C1C(=O)NCc1ccco1 | null | geom_drugs | 19 | norbornane/bornane | true | 0.1587 | false |
AAGOFWGYGQHVKE-UHFFFAOYSA-N | AAGOFWGYGQHVKE | CCC12CC(C)(C1)O2 | null | qm9 | 8 | null | false | 0.1471 | true |
AAGOPISPIULART-UHFFFAOYSA-N | AAGOPISPIULART | COc1ccc(Oc2c(O)c3ccccc3n(C)c2=O)cc1 | null | geom_drugs | 22 | null | false | 0.1286 | true |
AAGQCWUVQOBGCP-UHFFFAOYSA-N | AAGQCWUVQOBGCP | O=CC1OCC=CCO1 | null | qm9 | 9 | null | false | 0.1071 | true |
AAGQCZZVRMYKAD-UHFFFAOYSA-N | AAGQCZZVRMYKAD | Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC(C)(C)C)c2ccncc2)cc1 | null | geom_drugs | 31 | null | false | 0.1184 | true |
AAGRIPWFMMMNKM-UHFFFAOYSA-N | AAGRIPWFMMMNKM | CC1CC2OC2(C)C1O | null | qm9 | 9 | null | false | 0.1724 | true |
AAGRVCZPZVHAGG-UHFFFAOYSA-N | AAGRVCZPZVHAGG | Cc1cc(Br)cc(C)c1NC(=O)c1ccccc1[N+](=O)[O-] | null | geom_drugs | 21 | null | false | 0.1077 | true |
AAGUABOFXVVCMW-UHFFFAOYSA-N | AAGUABOFXVVCMW | O=c1[nH]cc2n1C=CC2 | null | qm9 | 9 | null | false | 0.1212 | true |
AAGUMKOIXWDPIV-UHFFFAOYSA-N | AAGUMKOIXWDPIV | CCC(C(=O)NCCc1ccccc1)c1ccccc1 | null | geom_drugs | 20 | null | false | 0.2407 | true |
AAGUUHOFEAVCIV-UHFFFAOYSA-N | AAGUUHOFEAVCIV | COC(=O)c1cc(F)c(-n2cncn2)c(F)c1 | null | geom_drugs | 17 | null | false | 0.1311 | true |
AAGUZPFFDISWAU-UHFFFAOYSA-N | AAGUZPFFDISWAU | Cc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1 | null | geom_drugs | 19 | null | false | 0.2063 | true |
AAGVFFLRJGJZDK-UHFFFAOYSA-N | AAGVFFLRJGJZDK | CCC(=O)Nc1ccc(-c2csc(C)n2)cc1 | null | geom_drugs | 17 | null | false | 0.1475 | true |
AAGVJIXSJDVUFP-UHFFFAOYSA-N | AAGVJIXSJDVUFP | CCCCCCN=C(C)c1c(O)n(CCCC)c(=O)[nH]c1=O | null | geom_drugs | 22 | null | false | 0.1081 | true |
AAGXIKDFBVLKKF-UHFFFAOYSA-N | AAGXIKDFBVLKKF | CCOC(=O)C(NC(=O)Nc1ccc(F)cc1)(OCC)C(F)(F)F | null | geom_drugs | 24 | null | false | 0.1194 | true |
AAGXTXFBDCMMIQ-UHFFFAOYSA-N | AAGXTXFBDCMMIQ | COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1 | null | geom_drugs | 20 | null | false | 0.1343 | true |
AAGYAFASCRVPTC-UHFFFAOYSA-N | AAGYAFASCRVPTC | NC(=O)Cn1ccnn1 | null | qm9 | 9 | null | false | 0.1154 | true |
AAGYZRPYYGBFNV-UHFFFAOYSA-N | AAGYZRPYYGBFNV | CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCC#N)c(OC)c1 | null | geom_drugs | 30 | null | false | 0.1084 | true |
AAGZIOZAWNKZKZ-UHFFFAOYSA-N | AAGZIOZAWNKZKZ | C1OC2C3CC1C2CO3 | null | qm9 | 9 | null | false | 0.1786 | true |
AAHBQAFTBVEAOZ-UHFFFAOYSA-N | AAHBQAFTBVEAOZ | CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1 | null | geom_drugs | 25 | null | false | 0.1125 | true |
AAHCONIDGZPHOL-UHFFFAOYSA-N | AAHCONIDGZPHOL | Nc1ccccc1C(=O)N1CCCC1 | null | geom_drugs | 14 | null | false | 0.1296 | true |
AAHFAABFNIYXPY-UHFFFAOYSA-N | AAHFAABFNIYXPY | O=CC1(O)CCCC1 | null | qm9 | 8 | null | false | 0.1818 | true |
AAHFARJJLUKPRW-UHFFFAOYSA-N | AAHFARJJLUKPRW | CCC12NC1C1(C)NC12 | null | qm9 | 9 | null | false | 0.1389 | true |
AAHFJECJWJEXPW-UHFFFAOYSA-N | AAHFJECJWJEXPW | CCn1c(O)c(C=NCc2cccs2)c(=O)[nH]c1=O | null | geom_drugs | 19 | null | false | 0.1429 | true |
AAHFOHXOUHATAP-UHFFFAOYSA-N | AAHFOHXOUHATAP | O=CCc1ncon1 | null | qm9 | 8 | null | false | 0.1167 | true |
AAHGCCGJWBYLKR-UHFFFAOYSA-N | AAHGCCGJWBYLKR | Cc1cc(C(F)F)n2ncc(C(=O)N3CCCCC3)c2n1 | null | geom_drugs | 21 | null | false | 0.1333 | true |
AAHHGSGKVBCAHW-UHFFFAOYSA-N | AAHHGSGKVBCAHW | CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc2)CC1 | null | geom_drugs | 28 | null | false | 0.129 | true |
AAHHGXPUYAOSCF-UHFFFAOYSA-N | AAHHGXPUYAOSCF | COC1C2CN(C=O)C21 | null | qm9 | 9 | null | false | 0.0952 | true |
AAHHLCOFCISNAT-UHFFFAOYSA-N | AAHHLCOFCISNAT | COC(=O)CCCCC(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O | null | geom_drugs | 24 | null | false | 0.1321 | true |
AAHHTLQERBOQHF-UHFFFAOYSA-N | AAHHTLQERBOQHF | Cc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)o1 | null | geom_drugs | 21 | null | false | 0.141 | true |
AAHIDVNBEWLYGA-UHFFFAOYSA-N | AAHIDVNBEWLYGA | Cc1oc(-c2cc(F)ccc2F)nc1CN1CCCN(C(=O)c2ccco2)CC1 | null | geom_drugs | 29 | null | false | 0.1556 | true |
AAHIQHMZMVVGBW-GOTSBHOMSA-N | AAHIQHMZMVVGBW | CC(C)[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O | null | geom_drugs | 32 | null | false | 0.1525 | true |
AAHJAOBSVHQJDF-UHFFFAOYSA-N | AAHJAOBSVHQJDF | CCOc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1 | null | geom_drugs | 22 | null | false | 0.1364 | true |
AAHJATVXPWOZCP-UHFFFAOYSA-N | AAHJATVXPWOZCP | O=C(NCC1CCCO1)c1cc2ccccc2[nH]1 | null | geom_drugs | 18 | null | false | 0.1333 | true |
AAHLTMZZIVBVIV-UHFFFAOYSA-N | AAHLTMZZIVBVIV | CC1C2CC3OC2C31C | null | qm9 | 9 | null | false | 0.1351 | true |
AAHNUVPXJPBMQI-NTUHNPAUSA-N | AAHNUVPXJPBMQI | C/C(=N\NC(=S)NC(C)C)c1ccc(Cl)s1 | null | geom_drugs | 16 | null | false | 0.1111 | true |
AAHPEOJUDRVGDE-UHFFFAOYSA-N | AAHPEOJUDRVGDE | Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CC4CCCO4)c3nc12 | null | geom_drugs | 32 | null | false | 0.1287 | true |
AAHPIJMQJAZYTM-UHFFFAOYSA-N | AAHPIJMQJAZYTM | O=C(O)c1sc2cc(Cl)ccc2c1Cl | null | geom_drugs | 14 | null | false | 0.125 | true |
AAHQEVWTRLMJPC-UHFFFAOYSA-N | AAHQEVWTRLMJPC | CCc1nn(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12 | null | geom_drugs | 32 | null | false | 0.1548 | true |
AAHQMHNZGAFCBV-UHFFFAOYSA-N | AAHQMHNZGAFCBV | CCCCOC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C | null | geom_drugs | 20 | null | false | 0.1017 | true |
AAHQVQAGWKJKHF-UHFFFAOYSA-N | AAHQVQAGWKJKHF | CC12CN3CC(=O)N4CC5(C)CN(CC(C)(C4)C5=O)C(=O)CN(C1)CC(C)(C3)C2=O | null | geom_drugs | 30 | null | false | 0.1282 | true |
AAHSGYHUKKOBQA-UHFFFAOYSA-N | AAHSGYHUKKOBQA | CCC(C)n1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O | null | geom_drugs | 26 | null | false | 0.1392 | true |
AAHUMVOTCJGEFN-UHFFFAOYSA-N | AAHUMVOTCJGEFN | Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C | null | geom_drugs | 26 | null | false | 0.1379 | true |
AAHUNZSEYTVZGC-UHFFFAOYSA-N | AAHUNZSEYTVZGC | CC12CC(C=O)(N1)C2=O | null | qm9 | 9 | null | false | 0.1351 | true |
AAHWTMBAENYAAT-UHFFFAOYSA-N | AAHWTMBAENYAAT | CN1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1 | null | geom_drugs | 24 | null | false | 0.2857 | true |
AAHXLOOJBWXTBU-UHFFFAOYSA-N | AAHXLOOJBWXTBU | COC(=O)c1ccccc1OC(=O)c1ccc(Br)o1 | null | geom_drugs | 19 | null | false | 0.1724 | true |
AAHXMRLPHLRKHH-UHFFFAOYSA-N | AAHXMRLPHLRKHH | CCN1C2C3C1C1C2N31 | null | qm9 | 9 | null | false | 0.1212 | true |
AAHZIIKQJCMENQ-UHFFFAOYSA-N | AAHZIIKQJCMENQ | CCCn1c(N)c(C(=O)COC(=O)c2c(C)noc2C)c(=O)n(C)c1=O | null | geom_drugs | 26 | null | false | 0.1071 | true |
AAIALWWZXMYMBZ-OVCLIPMQSA-N | AAIALWWZXMYMBZ | S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1Cl | null | geom_drugs | 20 | null | false | 0.0886 | true |
AAIATYVYSQHVIC-UHFFFAOYSA-N | AAIATYVYSQHVIC | CC12NC3C(=O)C1C32O | null | qm9 | 9 | null | false | 0.1622 | true |
AAIBHJAHAXUPAB-UHFFFAOYSA-N | AAIBHJAHAXUPAB | CCNc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc2ccccc12 | null | geom_drugs | 27 | null | false | 0.1711 | true |
AAIBQKMQSOLWGG-UHFFFAOYSA-N | AAIBQKMQSOLWGG | CSc1ccc(CNc2nnnn2C)cc1 | null | geom_drugs | 16 | null | false | 0.1538 | true |
AAIDGWYKIPWICL-UHFFFAOYSA-N | AAIDGWYKIPWICL | CC#CCC#CC(N)=O | null | qm9 | 9 | null | false | 0.1 | true |
AAIFGBMIUDGWIE-PTNGSMBKSA-N | AAIFGBMIUDGWIE | N#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1 | null | geom_drugs | 25 | null | false | 0.0988 | true |
AAIFTYZQORXNOX-UHFFFAOYSA-N | AAIFTYZQORXNOX | Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 | null | geom_drugs | 33 | null | false | 0.1375 | true |
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