Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.4k | standard_inchi stringlengths 0 3.82k | standard_inchi_key stringlengths 27 27 | SMILES_source stringlengths 1 2.4k | original_SMILES_canonical stringlengths 1 2.4k | SMILES_original stringlengths 1 2.4k | SMILES_canonical stringlengths 1 2.4k | structure_key stringlengths 5 2.41k | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 2.9M | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL112894 | N=C(N)NCCCCCCC(=O)N1CCN(C(=O)COc2ccc(OCC(=O)N3CCN(C(=O)CCCCCCNC(=N)N)CC3)cc2)CC1 | InChI=1S/C34H56N10O6/c35-33(36)39-15-7-3-1-5-9-29(45)41-17-21-43(22-18-41)31(47)25-49-27-11-13-28(14-12-27)50-26-32(48)44-23-19-42(20-24-44)30(46)10-6-2-4-8-16-40-34(37)38/h11-14H,1-10,15-26H2,(H4,35,36,39)(H4,37,38,40) | FCSUWMZFVPAADJ-UHFFFAOYSA-N | N=C(N)NCCCCCCC(=O)N1CCN(C(=O)COc2ccc(OCC(=O)N3CCN(C(=O)CCCCCCNC(=N)N)CC3)cc2)CC1 | N=C(N)NCCCCCCC(=O)N1CCN(C(=O)COc2ccc(OCC(=O)N3CCN(C(=O)CCCCCCNC(=N)N)CC3)cc2)CC1 | N=C(N)NCCCCCCC(=O)N1CCN(C(=O)COc2ccc(OCC(=O)N3CCN(C(=O)CCCCCCNC(=N)N)CC3)cc2)CC1 | N=C(N)NCCCCCCC(=O)N1CCN(C(=O)COc2ccc(OCC(=O)N3CCN(C(=O)CCCCCCNC(=N)N)CC3)cc2)CC1 | ["N=C(N)NCCCCCCC(=O)N1CCN(C(=O)COc2ccc(OCC(=O)N3CCN(C(=O)CCCCCCNC(=N)N)CC3)cc2)CC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,027 | 1 |
CHEMBL112502 | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1 | InChI=1S/C25H27N5O5S2/c1-25(2,3)17-7-9-19(10-8-17)37(31,32)30-22-21(20-6-5-11-33-20)23(29-16-28-22)34-12-13-35-24-26-14-18(36-4)15-27-24/h5-11,14-16H,12-13H2,1-4H3,(H,28,29,30) | BLWJVNAITNJJCT-UHFFFAOYSA-N | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1 | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1 | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1 | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1 | ["CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,157 | 1 |
CHEMBL113057 | C/N=C(\S)N/N=C(\C)c1cccnn1 | InChI=1S/C8H11N5S/c1-6(11-13-8(14)9-2)7-4-3-5-10-12-7/h3-5H,1-2H3,(H2,9,13,14)/b11-6+ | BCGFXKHWGHEHKS-IZZDOVSWSA-N | C/N=C(\S)N/N=C(\C)c1cccnn1 | C/N=C(\S)N/N=C(\C)c1cccnn1 | C/N=C(\S)N/N=C(\C)c1cccnn1 | C/N=C(\S)N/N=C(\C)c1cccnn1 | ["C/N=C(\\S)N/N=C(\\C)c1cccnn1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,192 | 1 |
CHEMBL112779 | CCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | InChI=1S/C18H18ClN3O3/c1-2-5-17(23)20-21-18(24)22-11-12-6-3-4-7-15(12)25-16-9-8-13(19)10-14(16)22/h3-4,6-10H,2,5,11H2,1H3,(H,20,23)(H,21,24) | KPSGVFVGURUIHU-UHFFFAOYSA-N | CCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | CCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | CCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | CCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | ["CCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,341 | 1 |
CHEMBL113342 | Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1 | InChI=1S/C21H26N2O/c1-17-9-8-12-19(15-17)23-20(24)22-16-21(13-6-3-7-14-21)18-10-4-2-5-11-18/h2,4-5,8-12,15H,3,6-7,13-14,16H2,1H3,(H2,22,23,24) | FJRGXYYGEKNROP-UHFFFAOYSA-N | Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1 | Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1 | Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1 | Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1 | ["Cc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,432 | 1 |
CHEMBL113163 | COc1ccc(/C=C/CC2C/C(=C\Br)OC2=O)cc1 | InChI=1S/C15H15BrO3/c1-18-13-7-5-11(6-8-13)3-2-4-12-9-14(10-16)19-15(12)17/h2-3,5-8,10,12H,4,9H2,1H3/b3-2+,14-10+ | XJOVMBQOUOZEKO-ZTAKNZKNSA-N | COc1ccc(/C=C/CC2C/C(=C\Br)OC2=O)cc1 | COc1ccc(/C=C/CC2C/C(=C\Br)OC2=O)cc1 | COc1ccc(/C=C/CC2C/C(=C\Br)OC2=O)cc1 | COc1ccc(/C=C/CC2C/C(=C\Br)OC2=O)cc1 | ["COc1ccc(/C=C/CC2C/C(=C\\Br)OC2=O)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,439 | 1 |
CHEMBL112849 | COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O | InChI=1S/C30H17F3N2O7/c1-40-25-11-6-17(14-23(25)35-27(36)20-9-4-18(29(38)39)12-21(20)28(35)37)26-34-22-13-16(5-10-24(22)41-26)15-2-7-19(8-3-15)42-30(31,32)33/h2-14H,1H3,(H,38,39) | LKVNSRMVOTVCMB-UHFFFAOYSA-N | COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O | COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O | COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O | COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O | ["COc1ccc(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,476 | 1 |
CHEMBL113524 | CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21 | InChI=1S/C26H32N2O3S/c1-4-28(25-12-8-10-19-9-6-7-11-22(19)25)18-20-13-15-24(27-20)23-17-21(32(29,30)5-2)14-16-26(23)31-3/h6-7,9,11,13-17,25,27H,4-5,8,10,12,18H2,1-3H3 | RBQRPADDWAFDFX-UHFFFAOYSA-N | CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21 | CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21 | CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21 | CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21 | ["CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,512 | 1 |
CHEMBL112943 | Cc1[nH]cnc1Cn1cccc(-c2cccc(Cl)c2)c1=O | InChI=1S/C16H14ClN3O/c1-11-15(19-10-18-11)9-20-7-3-6-14(16(20)21)12-4-2-5-13(17)8-12/h2-8,10H,9H2,1H3,(H,18,19) | CRIUDWQMYHIMIW-UHFFFAOYSA-N | Cc1[nH]cnc1Cn1cccc(-c2cccc(Cl)c2)c1=O | Cc1[nH]cnc1Cn1cccc(-c2cccc(Cl)c2)c1=O | Cc1[nH]cnc1Cn1cccc(-c2cccc(Cl)c2)c1=O | Cc1[nH]cnc1Cn1cccc(-c2cccc(Cl)c2)c1=O | ["Cc1[nH]cnc1Cn1cccc(-c2cccc(Cl)c2)c1=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,566 | 1 |
CHEMBL112961 | CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1 | InChI=1S/C23H24ClN3O/c1-27(2)21(14-19-6-4-3-5-7-19)17-28-22-15-20(23(24)26-16-22)9-8-18-10-12-25-13-11-18/h3-13,15-16,21H,14,17H2,1-2H3/b9-8+/t21-/m0/s1 | YWUIWVBNONLKHD-SHBDEGQCSA-N | CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1 | CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1 | CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1 | CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1 | ["CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,584 | 1 |
CHEMBL113108 | C[C@@H]1CC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO | InChI=1S/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21?,22+/m1/s1 | ZCAYUOKEIPMTMF-LHLLGHKSSA-N | C[C@@H]1CC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO | C[C@@H]1CC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO | C[C@@H]1CC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO | C[C@@H]1CC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO | ["C[C@@H]1CC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,646 | 1 |
CHEMBL113379 | CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 | InChI=1S/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(19-6-5-17-11-13-33-22(17)14-19)24(26(30)31)25(28)18-7-9-20(32-3)10-8-18/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1 | BHWBLIBWKKBWQB-SDUSCBPUSA-N | CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 | CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 | CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 | CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 | ["CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,711 | 1 |
CHEMBL3319092 | CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12 | InChI=1S/C22H19N3O2S2/c1-2-19(28-22-24-17-9-5-6-10-20(17)29-22)21(27)25-23-13-16-15-8-4-3-7-14(15)11-12-18(16)26/h3-13,19,26H,2H2,1H3,(H,25,27)/b23-13+ | HKVXAYFARAQUQF-YDZHTSKRSA-N | CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12 | CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12 | CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12 | CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12 | ["CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,726 | 1 |
CHEMBL113471 | COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | InChI=1S/C25H27BrN2O2/c1-30-24-21-10-6-5-9-20(21)23(26)15-22(24)25(29)27-13-11-19-12-14-28(17-19)16-18-7-3-2-4-8-18/h2-10,15,19H,11-14,16-17H2,1H3,(H,27,29)/t19-/m1/s1 | RJZYRNTXYJEPMD-LJQANCHMSA-N | COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | ["COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,795 | 1 |
CHEMBL113579 | O=C(O)[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O | InChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4+,5+/m1/s1 | ZHFMVVUVCALAMY-MBMOQRBOSA-N | O=C(O)[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O | O=C(O)[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O | O=C(O)[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O | O=C(O)[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O | ["O=C(O)[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,800 | 1 |
CHEMBL113730 | CC(C)CCOC(=O)OCC(CO)CCn1cnc2cnc(N)nc21 | InChI=1S/C16H25N5O4/c1-11(2)4-6-24-16(23)25-9-12(8-22)3-5-21-10-19-13-7-18-15(17)20-14(13)21/h7,10-12,22H,3-6,8-9H2,1-2H3,(H2,17,18,20) | MVFUHKJOMHBYMB-UHFFFAOYSA-N | CC(C)CCOC(=O)OCC(CO)CCn1cnc2cnc(N)nc21 | CC(C)CCOC(=O)OCC(CO)CCn1cnc2cnc(N)nc21 | CC(C)CCOC(=O)OCC(CO)CCn1cnc2cnc(N)nc21 | CC(C)CCOC(=O)OCC(CO)CCn1cnc2cnc(N)nc21 | ["CC(C)CCOC(=O)OCC(CO)CCn1cnc2cnc(N)nc21"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,858 | 1 |
CHEMBL113753 | CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 | InChI=1S/C20H26N2O4S/c1-2-10-27(25,26)22-9-7-17-11-16(5-6-20(23)24)12-19(13-17)14-18-4-3-8-21-15-18/h3-4,8,11-13,15,22H,2,5-7,9-10,14H2,1H3,(H,23,24) | NEWMAOXVMHXXRT-UHFFFAOYSA-N | CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 | CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 | CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 | CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 | ["CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,862 | 1 |
CHEMBL113484 | Cc1c(OC(=O)c2ccc(N)cc2)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | InChI=1S/C30H38N2O4/c1-19-27(36-28(35)21-10-12-22(31)13-11-21)25(33)14-16-32(19)15-8-9-20-17-23(29(2,3)4)26(34)24(18-20)30(5,6)7/h10-14,16-18,34H,8-9,15,31H2,1-7H3 | JCRZOXWYSFGGFJ-UHFFFAOYSA-N | Cc1c(OC(=O)c2ccc(N)cc2)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | Cc1c(OC(=O)c2ccc(N)cc2)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | Cc1c(OC(=O)c2ccc(N)cc2)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | Cc1c(OC(=O)c2ccc(N)cc2)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | ["Cc1c(OC(=O)c2ccc(N)cc2)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 100,977 | 1 |
CHEMBL112467 | CC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1 | InChI=1S/C16H18ClN3O/c1-2-14(18)11-21-15-9-13(16(17)20-10-15)4-3-12-5-7-19-8-6-12/h3-10,14H,2,11,18H2,1H3/b4-3+/t14-/m0/s1 | WJKDYXSCOUHSSC-XGACYXMMSA-N | CC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1 | CC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1 | CC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1 | CC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1 | ["CC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,025 | 1 |
CHEMBL113581 | Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O | InChI=1S/C14H16N2O3SSe/c1-10-12(18)15-14(20)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20) | CTPZRKVTHVQESD-UHFFFAOYSA-N | Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O | Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O | Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O | Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O | ["Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,045 | 1 |
CHEMBL112397 | CCC1=NC(c2ccccc2)c2ccccc2CN1 | InChI=1S/C17H18N2/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,18,19) | IXYUPUSBBCCQKY-UHFFFAOYSA-N | CCC1=NC(c2ccccc2)c2ccccc2CN1 | CCC1=NC(c2ccccc2)c2ccccc2CN1 | CCC1=NC(c2ccccc2)c2ccccc2CN1 | CCC1=NC(c2ccccc2)c2ccccc2CN1 | ["CCC1=NC(c2ccccc2)c2ccccc2CN1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,113 | 1 |
CHEMBL113810 | COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O | InChI=1S/C27H34ClN3O6/c1-27(2,3)30-25(35)20-14-17(28)15-31(20)26(36)23(33)19(13-16-9-6-5-7-10-16)29-24(34)18-11-8-12-21(37-4)22(18)32/h5-12,17,19-20,23,32-33H,13-15H2,1-4H3,(H,29,34)(H,30,35)/t17-,19-,20-,23-/m0/s1 | QCUVBKBFHLESBR-UDSSINMLSA-N | COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O | COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O | COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O | COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O | ["COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,123 | 1 |
CHEMBL111370 | CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC | InChI=1S/C15H34O6P2/c1-6-11-12-13-14-15(22(16,18-7-2)19-8-3)23(17,20-9-4)21-10-5/h15H,6-14H2,1-5H3 | AROMOXSCAOFSNH-UHFFFAOYSA-N | CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC | CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC | CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC | CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC | ["CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,167 | 1 |
CHEMBL113765 | O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1 | InChI=1S/C41H43N5O5/c47-38-35(45-41(50)51-28-31-18-8-3-9-19-31)22-12-13-23-46(27-30-16-6-2-7-17-30)40(49)37(24-29-14-4-1-5-15-29)44-39(48)36(43-38)25-32-26-42-34-21-11-10-20-33(32)34/h1-11,14-21,26,35-37,42H,12-13,22-25,27-28H2,(H,43,47)(H,44,48)(H,45,50)/t35-,36-,37-/m0/s1 | JVJBHFANFZGBQF-FSEITFBQSA-N | O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1 | O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1 | O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1 | O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1 | ["O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,227 | 1 |
CHEMBL112648 | CCCC(C[C@@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 | InChI=1S/C26H36O5/c1-2-10-20(19-11-6-5-7-12-19)17-21(27)15-16-23-22(24(28)18-25(23)29)13-8-3-4-9-14-26(30)31/h3,5-8,11-12,15-16,20-23,25,27,29H,2,4,9-10,13-14,17-18H2,1H3,(H,30,31)/b8-3-,16-15+/t20?,21-,22+,23?,25+/m0/s1 | IXSFPMUUKFLAKU-VSZQMOKDSA-N | CCCC(C[C@@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 | CCCC(C[C@@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 | CCCC(C[C@@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 | CCCC(C[C@@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 | ["CCCC(C[C@@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)c1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,276 | 1 |
CHEMBL113756 | CS(=O)(=O)c1ccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1 | InChI=1S/C17H12ClF3N2O2S/c1-26(24,25)13-7-5-10(6-8-13)14-15(11-3-2-4-12(18)9-11)23-16(22-14)17(19,20)21/h2-9H,1H3,(H,22,23) | LNFADQPVICPKTH-UHFFFAOYSA-N | CS(=O)(=O)c1ccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1 | CS(=O)(=O)c1ccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1 | CS(=O)(=O)c1ccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1 | CS(=O)(=O)c1ccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1 | ["CS(=O)(=O)c1ccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,304 | 1 |
CHEMBL114684 | NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1 | InChI=1S/C32H45N7O4/c33-25(21-23-11-6-10-22-9-2-3-12-24(22)23)31(43)39-20-8-14-27(39)30(42)37-26(13-7-17-36-32(34)35)28(40)15-16-29(41)38-18-4-1-5-19-38/h2-3,6,9-12,25-27H,1,4-5,7-8,13-21,33H2,(H,37,42)(H4,34,35,36)/t25?,26?,27-/m0/s1 | KZELCPCYXYRHMC-RCSZBHJWSA-N | NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1 | NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1 | NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1 | NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1 | ["NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,552 | 1 |
CHEMBL3317970 | Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1 | InChI=1S/C17H17ClFN5/c18-10-6-12-13(8-21-15(12)20-7-10)16-22-9-14(19)17(24-16)23-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,20,21)(H,22,23,24) | WAGXTWJTNHJROH-UHFFFAOYSA-N | Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1 | Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1 | Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1 | Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1 | ["Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,663 | 1 |
CHEMBL114704 | COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1 | InChI=1S/C31H31N5O6S/c1-31(2,3)21-12-14-24(15-13-21)43(37,38)36-29-28(42-23-9-7-8-22(18-23)39-4)30(34-20-33-29)41-17-16-40-27-19-32-25-10-5-6-11-26(25)35-27/h5-15,18-20H,16-17H2,1-4H3,(H,33,34,36) | CCIPROAWVACJRF-UHFFFAOYSA-N | COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1 | COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1 | COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1 | COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1 | ["COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,713 | 1 |
CHEMBL114692 | COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2 | InChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(32)18-7-9-21-22-23(18)27-20-8-6-17(33-3)16-19(20)24(22)28-31(21)15-14-30-11-4-5-12-30/h6-9,16,27H,4-5,10-15H2,1-3H3,(H,26,32) | DFQABMCHBLBSEO-UHFFFAOYSA-N | COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2 | COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2 | COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2 | COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2 | ["COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,717 | 1 |
CHEMBL114231 | Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12 | InChI=1S/C22H26N4O/c1-17-6-5-14-26-16-20(24-22(17)26)18-7-9-19(10-8-18)23-21(27)11-15-25-12-3-2-4-13-25/h5-10,14,16H,2-4,11-13,15H2,1H3,(H,23,27) | FBYNOFCXIWAFMM-UHFFFAOYSA-N | Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12 | Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12 | Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12 | Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12 | ["Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,771 | 1 |
CHEMBL114939 | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O | InChI=1S/C27H34N6O5/c28-27(29)30-15-7-13-20(26(37)38)31-23(34)21(17-18-9-3-1-4-10-18)32-24(35)22-14-8-16-33(22)25(36)19-11-5-2-6-12-19/h1-6,9-12,20-22H,7-8,13-17H2,(H,31,34)(H,32,35)(H,37,38)(H4,28,29,30)/t20-,21-,22-/m0/s1 | YFFIDNWSAVHIRP-FKBYEOEOSA-N | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O | ["N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,783 | 1 |
CHEMBL114790 | Cc1cccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cc2)c1 | InChI=1S/C21H21N3O/c1-14-3-2-4-18(11-14)16-7-5-15(6-8-16)12-21(25)22-20-13-19(23-24-20)17-9-10-17/h2-8,11,13,17H,9-10,12H2,1H3,(H2,22,23,24,25) | YUZFQJVRZIQCGL-UHFFFAOYSA-N | Cc1cccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cc2)c1 | Cc1cccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cc2)c1 | Cc1cccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cc2)c1 | Cc1cccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cc2)c1 | ["Cc1cccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cc2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,803 | 1 |
CHEMBL114712 | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl | InChI=1S/C22H17BrCl2N2O3/c23-16-8-4-7-15(11-16)13-27(21(28)17-9-10-19(24)26-20(17)25)18(22(29)30)12-14-5-2-1-3-6-14/h1-11,18H,12-13H2,(H,29,30)/t18-/m0/s1 | SJZOQMIIUGGYES-SFHVURJKSA-N | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl | ["O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,813 | 1 |
CHEMBL115026 | CSCSCC(CO)NC(=O)/C=C/c1c(C)nc(O)nc1O | InChI=1S/C13H19N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+ | LJFIHLCSTKGOGE-ONEGZZNKSA-N | CSCSCC(CO)NC(=O)/C=C/c1c(C)nc(O)nc1O | CSCSCC(CO)NC(=O)/C=C/c1c(C)nc(O)nc1O | CSCSCC(CO)NC(=O)/C=C/c1c(C)nc(O)nc1O | CSCSCC(CO)NC(=O)/C=C/c1c(C)nc(O)nc1O | ["CSCSCC(CO)NC(=O)/C=C/c1c(C)nc(O)nc1O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,853 | 1 |
CHEMBL114484 | Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1 | InChI=1S/C20H22ClN3O/c1-14-6-7-15(17(21)12-14)13-23-10-8-16(9-11-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-7,12,16H,8-11,13H2,1H3,(H,22,25) | KTQASNDGWLUTPN-UHFFFAOYSA-N | Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1 | Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1 | Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1 | Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1 | ["Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 101,995 | 1 |
CHEMBL115060 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCN3CCCCC3)cc2)c1-c1ccccc1 | InChI=1S/C30H31NO4/c32-24-13-16-26-27(21-24)35-30(33)29(22-9-3-1-4-10-22)28(26)23-11-14-25(15-12-23)34-20-8-7-19-31-17-5-2-6-18-31/h1,3-4,9-16,21,32H,2,5-8,17-20H2 | RMVCQXKXNXSVHL-UHFFFAOYSA-N | O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCN3CCCCC3)cc2)c1-c1ccccc1 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCN3CCCCC3)cc2)c1-c1ccccc1 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCN3CCCCC3)cc2)c1-c1ccccc1 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCN3CCCCC3)cc2)c1-c1ccccc1 | ["O=c1oc2cc(O)ccc2c(-c2ccc(OCCCCN3CCCCC3)cc2)c1-c1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,040 | 1 |
CHEMBL113831 | CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | InChI=1S/C24H36N6O/c1-23(2,3)15-25-16-24(31)8-11-29(12-9-24)10-4-5-19-14-26-22-7-6-20(13-21(19)22)30-17-27-28-18-30/h6-7,13-14,17-18,25-26,31H,4-5,8-12,15-16H2,1-3H3 | VKYQXKQEYOUENX-UHFFFAOYSA-N | CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | ["CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,182 | 1 |
CHEMBL113518 | O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12 | InChI=1S/C20H14N4O2/c25-19-18(17-11-6-12-26-17)21-22-20-23(13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)24(19)20/h1-12H,13H2 | LAKWSLSTUWRCOM-UHFFFAOYSA-N | O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12 | O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12 | O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12 | O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12 | ["O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,240 | 1 |
CHEMBL115013 | CCN(CC/N=C1\CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O | InChI=1S/C27H30Cl3N3O3/c1-4-32(15-27(2,3)35)10-9-31-22-12-17(16-5-7-20(29)21(30)11-16)13-24-25(22)26(34)19-14-18(28)6-8-23(19)33(24)36/h5-8,11,14,17,35-36H,4,9-10,12-13,15H2,1-3H3/b31-22+ | HLSOCNWUFYVZPH-DFKUXCBWSA-N | CCN(CC/N=C1\CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O | CCN(CC/N=C1\CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O | CCN(CC/N=C1\CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O | CCN(CC/N=C1\CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O | ["CCN(CC/N=C1\\CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,465 | 1 |
CHEMBL4300229 | COc1ccc(Nc2nc(C)nc3cc[nH]c23)c(OC)c1 | InChI=1S/C15H16N4O2/c1-9-17-12-6-7-16-14(12)15(18-9)19-11-5-4-10(20-2)8-13(11)21-3/h4-8,16H,1-3H3,(H,17,18,19) | JFUMWZRUONDRGR-UHFFFAOYSA-N | COc1ccc(Nc2nc(C)nc3cc[nH]c23)c(OC)c1 | COc1ccc(Nc2nc(C)nc3cc[nH]c23)c(OC)c1 | COc1ccc(Nc2nc(C)nc3cc[nH]c23)c(OC)c1 | COc1ccc(Nc2nc(C)nc3cc[nH]c23)c(OC)c1 | ["COc1ccc(Nc2nc(C)nc3cc[nH]c23)c(OC)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,508 | 1 |
CHEMBL116118 | CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12 | InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14-,15-,16+/m0/s1 | WSTYSIWMSQMTSY-YHUYYLMFSA-N | CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12 | CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12 | CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12 | CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12 | ["CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,618 | 1 |
CHEMBL116164 | COc1ccc([C@H]2N=CN[C@H]2c2ccc(OC)cc2F)c(F)c1 | InChI=1S/C17H16F2N2O2/c1-22-10-3-5-12(14(18)7-10)16-17(21-9-20-16)13-6-4-11(23-2)8-15(13)19/h3-9,16-17H,1-2H3,(H,20,21)/t16-,17+ | FWAUFXNIRMRXSP-CALCHBBNSA-N | COc1ccc([C@H]2N=CN[C@H]2c2ccc(OC)cc2F)c(F)c1 | COc1ccc([C@H]2N=CN[C@H]2c2ccc(OC)cc2F)c(F)c1 | COc1ccc([C@H]2N=CN[C@H]2c2ccc(OC)cc2F)c(F)c1 | COc1ccc([C@H]2N=CN[C@H]2c2ccc(OC)cc2F)c(F)c1 | ["COc1ccc([C@H]2N=CN[C@H]2c2ccc(OC)cc2F)c(F)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,738 | 1 |
CHEMBL116484 | CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 | InChI=1S/C30H26N4O2S2/c1-21(35)33-27-7-3-23(4-8-27)19-31-25-11-15-29(16-12-25)37-38-30-17-13-26(14-18-30)32-20-24-5-9-28(10-6-24)34-22(2)36/h3-20H,1-2H3,(H,33,35)(H,34,36) | POTDSBFJYXGIQR-UHFFFAOYSA-N | CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 | CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 | CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 | CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 | ["CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,854 | 1 |
CHEMBL116567 | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | InChI=1S/C30H53N11O10S2/c1-13(2)8-17-26(48)40-20(23(32)45)12-53-52-11-15(31)24(46)36-16(6-5-7-35-30(33)34)25(47)39-19(10-42)28(50)37-18(9-21(43)44)27(49)41-22(14(3)4)29(51)38-17/h13-20,22,42H,5-12,31H2,1-4H3,(H2,32,45)(H,36,46)(H,37,50)(H,38,51)(H,39,47)(H,40,48)(H,41,49)(H,43,44)(H4,33,34,35)/t15-,16-,17-,18-,19+,20-,... | IKCCBHPHWWMTHQ-CHRJYMETSA-N | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | ["CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,924 | 1 |
CHEMBL116488 | Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl | InChI=1S/C18H11Cl2N3/c19-14-6-5-12(7-15(14)20)17-10-22-18(23-17)16-8-11-3-1-2-4-13(11)9-21-16/h1-10H,(H,22,23) | FWGUHPYSEBGSIU-UHFFFAOYSA-N | Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl | Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl | Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl | Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl | ["Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 102,939 | 1 |
CHEMBL116604 | C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21 | InChI=1S/C14H14ClNO/c1-9-6-11-8-12(17)4-5-16(11)14-3-2-10(15)7-13(9)14/h2-5,7,9,11H,6,8H2,1H3/t9-,11?/m1/s1 | YCLJIQZCIRKRBL-BFHBGLAWSA-N | C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21 | C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21 | C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21 | C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21 | ["C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,119 | 1 |
CHEMBL4300248 | O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 | InChI=1S/C24H21N5O5S4/c30-17(31)13-37-24-27-26-23(38-24)36-12-15-11-35-21-18(20(32)29(21)19(15)22(33)34)25-16-6-8-28(9-7-16)10-14-4-2-1-3-5-14/h1-9,18,21H,10-13H2,(H2,30,31,33,34)/t18-,21-/m1/s1 | WQSLEPCQIQBHQH-WIYYLYMNSA-N | O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 | O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 | O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 | O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 | ["O=C(O)CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,126 | 1 |
CHEMBL115482 | Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C | InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)/t20-,21- | NNHMDUJPRLMUTO-MEMLXQNLSA-N | Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C | Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C | Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C | Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C | ["Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,246 | 1 |
CHEMBL115418 | CN(CCCn1nc2ccccn2c1=O)CCNc1cccc(Cl)c1 | InChI=1S/C18H22ClN5O/c1-22(13-9-20-16-7-4-6-15(19)14-16)10-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3 | QHNMMROQMFUTFO-UHFFFAOYSA-N | CN(CCCn1nc2ccccn2c1=O)CCNc1cccc(Cl)c1 | CN(CCCn1nc2ccccn2c1=O)CCNc1cccc(Cl)c1 | CN(CCCn1nc2ccccn2c1=O)CCNc1cccc(Cl)c1 | CN(CCCn1nc2ccccn2c1=O)CCNc1cccc(Cl)c1 | ["CN(CCCn1nc2ccccn2c1=O)CCNc1cccc(Cl)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,264 | 1 |
CHEMBL115354 | NCC(O)CP(=O)(O)Cc1ccccc1 | InChI=1S/C10H16NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2,(H,13,14) | XLEZOJURISRRBU-UHFFFAOYSA-N | NCC(O)CP(=O)(O)Cc1ccccc1 | NCC(O)CP(=O)(O)Cc1ccccc1 | NCC(O)CP(=O)(O)Cc1ccccc1 | NCC(O)CP(=O)(O)Cc1ccccc1 | ["NCC(O)CP(=O)(O)Cc1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,297 | 1 |
CHEMBL115589 | CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+] | InChI=1S/C34H67NO3S.Na/c1-3-5-6-7-8-9-12-16-21-26-31-39-32-27-22-17-14-18-23-28-33(36)35(4-2)30-25-20-15-11-10-13-19-24-29-34(37)38;/h3-32H2,1-2H3,(H,37,38);/q;+1/p-1 | HVWJXCKPTJUTHV-UHFFFAOYSA-M | CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+] | CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+] | CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+] | CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+] | ["CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+]"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,431 | 1 |
CHEMBL115526 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | InChI=1S/C24H22F3N3O3S/c1-13-10-30-12-17(24(32)33)22(31)16-9-19(27)21(23(34-13)20(16)30)29-6-4-28(5-7-29)11-14-2-3-15(25)8-18(14)26/h2-3,8-9,12-13H,4-7,10-11H2,1H3,(H,32,33) | NZPXGIMRBBDGSG-UHFFFAOYSA-N | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | ["CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,454 | 1 |
CHEMBL115746 | CCN1CCCCC1C1C2CC3CC(C2)CC1C3 | InChI=1S/C17H29N/c1-2-18-6-4-3-5-16(18)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17H,2-11H2,1H3 | XLAGMECHVFKECM-UHFFFAOYSA-N | CCN1CCCCC1C1C2CC3CC(C2)CC1C3 | CCN1CCCCC1C1C2CC3CC(C2)CC1C3 | CCN1CCCCC1C1C2CC3CC(C2)CC1C3 | CCN1CCCCC1C1C2CC3CC(C2)CC1C3 | ["CCN1CCCCC1C1C2CC3CC(C2)CC1C3"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,498 | 1 |
CHEMBL4300271 | NCCCNCCCCNCCCN1C(=O)c2cccc3cccc1c23 | InChI=1S/C21H30N4O/c22-11-5-14-23-12-1-2-13-24-15-6-16-25-19-10-4-8-17-7-3-9-18(20(17)19)21(25)26/h3-4,7-10,23-24H,1-2,5-6,11-16,22H2 | PAVBIDUMVFRILD-UHFFFAOYSA-N | NCCCNCCCCNCCCN1C(=O)c2cccc3cccc1c23 | NCCCNCCCCNCCCN1C(=O)c2cccc3cccc1c23 | NCCCNCCCCNCCCN1C(=O)c2cccc3cccc1c23 | NCCCNCCCCNCCCN1C(=O)c2cccc3cccc1c23 | ["NCCCNCCCCNCCCN1C(=O)c2cccc3cccc1c23"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,508 | 1 |
CHEMBL117975 | NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | InChI=1S/C30H47N11O7/c31-18(10-12-23(32)42)29(48)41-15-5-9-22(41)28(47)39-20(11-13-24(33)43)27(46)38-19(8-4-14-37-30(35)36)26(45)40-21(25(34)44)16-17-6-2-1-3-7-17/h1-3,6-7,18-22H,4-5,8-16,31H2,(H2,32,42)(H2,33,43)(H2,34,44)(H,38,46)(H,39,47)(H,40,45)(H4,35,36,37)/t18-,19-,20-,21-,22+/m0/s1 | NIPZTEUMXAUJAG-KNOXWWKRSA-N | NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | ["NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,627 | 1 |
CHEMBL115937 | O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1 | InChI=1S/C21H20N2O3/c24-19(25)18-6-2-1-5-17(18)16-9-7-15(8-10-16)13-23-14-22-21(20(23)26)11-3-4-12-21/h1-2,5-10,14H,3-4,11-13H2,(H,24,25) | UNTVEUKERKKKGW-UHFFFAOYSA-N | O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1 | O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1 | O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1 | O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1 | ["O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,737 | 1 |
CHEMBL115944 | C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1 | InChI=1S/C22H32N2O/c1-21-10-7-15(25)13-14(21)3-4-16-17-5-6-19(20-9-12-23-24-20)22(17,2)11-8-18(16)21/h3,9,12,15-19,25H,4-8,10-11,13H2,1-2H3,(H,23,24)/t15?,16?,17?,18?,19?,21-,22-/m0/s1 | XUSSDKMAUSOQSK-XEYOUOGVSA-N | C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1 | C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1 | C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1 | C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1 | ["C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,745 | 1 |
CHEMBL453950 | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl | InChI=1S/C32H70N2O8P2.ClH/c1-33(2,3)27-31-41-43(35,36)39-29-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-30-40-44(37,38)42-32-28-34(4,5)6;/h7-32H2,1-6H3;1H | UPXDNOXBFGEEND-UHFFFAOYSA-N | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl | ["C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,754 | 1 |
CHEMBL115793 | CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 | InChI=1S/C12H18N2/c1-3-10-7-12(14(2)9-10)11-5-4-6-13-8-11/h4-6,8,10,12H,3,7,9H2,1-2H3/t10-,12-/m0/s1 | JJMGBWAIOPKTCD-JQWIXIFHSA-N | CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 | CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 | CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 | CC[C@H]1C[C@@H](c2cccnc2)N(C)C1 | ["CC[C@H]1C[C@@H](c2cccnc2)N(C)C1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,767 | 1 |
CHEMBL116072 | CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO | InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22+,23+/m1/s1 | YGIFNSQNNAKTMR-OIBXWCBGSA-N | CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO | CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO | CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO | CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO | ["CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,945 | 1 |
CHEMBL116073 | O=C(O)CCCCOc1ccccc1Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 | InChI=1S/C27H25NO4/c29-25(30)17-9-10-18-31-23-16-8-7-15-22(23)19-24-28-26(20-11-3-1-4-12-20)27(32-24)21-13-5-2-6-14-21/h1-8,11-16H,9-10,17-19H2,(H,29,30) | UJHBSIOWFUIMMY-UHFFFAOYSA-N | O=C(O)CCCCOc1ccccc1Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 | O=C(O)CCCCOc1ccccc1Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 | O=C(O)CCCCOc1ccccc1Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 | O=C(O)CCCCOc1ccccc1Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 | ["O=C(O)CCCCOc1ccccc1Cc1nc(-c2ccccc2)c(-c2ccccc2)o1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 103,946 | 1 |
CHEMBL117293 | CN1Cc2sc3ccccc3c2C[C@@H]1C(=O)NC1CCCCC1 | InChI=1S/C19H24N2OS/c1-21-12-18-15(14-9-5-6-10-17(14)23-18)11-16(21)19(22)20-13-7-3-2-4-8-13/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3,(H,20,22)/t16-/m1/s1 | YBIXISPTNYYIAJ-MRXNPFEDSA-N | CN1Cc2sc3ccccc3c2C[C@@H]1C(=O)NC1CCCCC1 | CN1Cc2sc3ccccc3c2C[C@@H]1C(=O)NC1CCCCC1 | CN1Cc2sc3ccccc3c2C[C@@H]1C(=O)NC1CCCCC1 | CN1Cc2sc3ccccc3c2C[C@@H]1C(=O)NC1CCCCC1 | ["CN1Cc2sc3ccccc3c2C[C@@H]1C(=O)NC1CCCCC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,057 | 1 |
CHEMBL117473 | CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 | InChI=1S/C25H27N7O4S/c1-30-7-9-31(10-8-30)24(34)18-6-5-17(37-18)22-20-21(27-28-22)15-3-2-4-16(19(15)23(20)33)26-25(35)29-32-11-13-36-14-12-32/h2-6H,7-14H2,1H3,(H,27,28)(H2,26,29,35) | CIRPFGYESAMUIP-UHFFFAOYSA-N | CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 | CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 | CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 | CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 | ["CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,140 | 1 |
CHEMBL117476 | CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1 | InChI=1S/C18H22ClN5O/c1-22(16-7-4-6-15(19)14-16)13-10-20-9-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3 | JHRGBWKUHXNWKQ-UHFFFAOYSA-N | CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1 | CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1 | CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1 | CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1 | ["CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,219 | 1 |
CHEMBL117641 | Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1 | InChI=1S/C14H18O4/c1-11-9-12(10-14(15)18-11)3-2-6-17-13-4-7-16-8-5-13/h2-3,9-10,13H,4-8H2,1H3/b3-2+ | JILIYCSJRACMOS-NSCUHMNNSA-N | Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1 | Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1 | Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1 | Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1 | ["Cc1cc(/C=C/COC2CCOCC2)cc(=O)o1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,301 | 1 |
CHEMBL117657 | CC(C)(Oc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(=O)O | InChI=1S/C27H25NO4/c1-27(2,26(29)30)32-22-15-9-10-19(18-22)16-17-23-28-24(20-11-5-3-6-12-20)25(31-23)21-13-7-4-8-14-21/h3-15,18H,16-17H2,1-2H3,(H,29,30) | WDRQADMQYLOVBZ-UHFFFAOYSA-N | CC(C)(Oc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(=O)O | CC(C)(Oc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(=O)O | CC(C)(Oc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(=O)O | CC(C)(Oc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(=O)O | ["CC(C)(Oc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(=O)O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,401 | 1 |
CHEMBL3318625 | Cc1cnn(C(=O)CCCCCc2ccccc2)c1 | InChI=1S/C16H20N2O/c1-14-12-17-18(13-14)16(19)11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3 | XHZYWKXQHIPRIZ-UHFFFAOYSA-N | Cc1cnn(C(=O)CCCCCc2ccccc2)c1 | Cc1cnn(C(=O)CCCCCc2ccccc2)c1 | Cc1cnn(C(=O)CCCCCc2ccccc2)c1 | Cc1cnn(C(=O)CCCCCc2ccccc2)c1 | ["Cc1cnn(C(=O)CCCCCc2ccccc2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,408 | 1 |
CHEMBL4300227 | C[N+](C)(CCCNCc1ccc(-c2ccc(Cl)cc2Br)o1)Cc1ccccc1 | InChI=1S/C23H27BrClN2O/c1-27(2,17-18-7-4-3-5-8-18)14-6-13-26-16-20-10-12-23(28-20)21-11-9-19(25)15-22(21)24/h3-5,7-12,15,26H,6,13-14,16-17H2,1-2H3/q+1 | ADOSAUJZZHZBRK-UHFFFAOYSA-N | C[N+](C)(CCCNCc1ccc(-c2ccc(Cl)cc2Br)o1)Cc1ccccc1 | C[N+](C)(CCCNCc1ccc(-c2ccc(Cl)cc2Br)o1)Cc1ccccc1 | C[N+](C)(CCCNCc1ccc(-c2ccc(Cl)cc2Br)o1)Cc1ccccc1 | C[N+](C)(CCCNCc1ccc(-c2ccc(Cl)cc2Br)o1)Cc1ccccc1 | ["C[N+](C)(CCCNCc1ccc(-c2ccc(Cl)cc2Br)o1)Cc1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,452 | 1 |
CHEMBL117587 | Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12 | InChI=1S/C22H18N2O2/c23-18-7-4-8-20-22(18)19(25)13-21(26-20)16-9-11-17(12-10-16)24-14-15-5-2-1-3-6-15/h1-13,24H,14,23H2 | VVQSOIKVGAAYAQ-UHFFFAOYSA-N | Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12 | Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12 | Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12 | Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12 | ["Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,501 | 1 |
CHEMBL117739 | C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO | InChI=1S/C17H21N5O2/c1-13(9-14-5-3-2-4-6-14)21-16-15-17(19-10-18-16)22(11-20-15)12-24-8-7-23/h2-6,10-11,13,23H,7-9,12H2,1H3,(H,18,19,21)/t13-/m1/s1 | NTQPYDIERHRGIP-CYBMUJFWSA-N | C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO | C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO | C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO | C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO | ["C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,561 | 1 |
CHEMBL117668 | COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 | InChI=1S/C18H18N2O4S/c1-22-6-7-23-11-12-2-4-13(5-3-12)24-15-9-20-10-17-14(15)8-16(25-17)18(19)21/h2-5,8-10H,6-7,11H2,1H3,(H2,19,21) | BSGWENRJMHCCLG-UHFFFAOYSA-N | COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 | COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 | COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 | COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 | ["COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,574 | 1 |
CHEMBL117434 | NCC(CS)CCS(=O)(=O)[O-].[Na+] | InChI=1S/C5H13NO3S2.Na/c6-3-5(4-10)1-2-11(7,8)9;/h5,10H,1-4,6H2,(H,7,8,9);/q;+1/p-1 | GKXPREGQPCDOGR-UHFFFAOYSA-M | NCC(CS)CCS(=O)(=O)[O-].[Na+] | NCC(CS)CCS(=O)(=O)[O-].[Na+] | NCC(CS)CCS(=O)(=O)[O-].[Na+] | NCC(CS)CCS(=O)(=O)[O-].[Na+] | ["NCC(CS)CCS(=O)(=O)[O-].[Na+]"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,599 | 1 |
CHEMBL3317536 | Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 | InChI=1S/C32H23F5N4O/c1-20-30(29-19-28(21-10-12-23(33)13-11-21)39-40(29)26-16-14-24(34)15-17-26)31(41(38-20)25-7-3-2-4-8-25)42-27-9-5-6-22(18-27)32(35,36)37/h2-18,29H,19H2,1H3 | GFMZMQLQLYPKOD-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 | Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 | Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 | Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 | ["Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,621 | 1 |
CHEMBL118090 | C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O | InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)/t16-/m1/s1 | RVVTUJLHUHZYOD-MRXNPFEDSA-N | C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O | C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O | C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O | C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O | ["C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,703 | 1 |
CHEMBL118010 | FC(F)(F)c1cccc(Oc2cccnc2)c1 | InChI=1S/C12H8F3NO/c13-12(14,15)9-3-1-4-10(7-9)17-11-5-2-6-16-8-11/h1-8H | BOUSPQDKXSTBSY-UHFFFAOYSA-N | FC(F)(F)c1cccc(Oc2cccnc2)c1 | FC(F)(F)c1cccc(Oc2cccnc2)c1 | FC(F)(F)c1cccc(Oc2cccnc2)c1 | FC(F)(F)c1cccc(Oc2cccnc2)c1 | ["FC(F)(F)c1cccc(Oc2cccnc2)c1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,714 | 1 |
CHEMBL117920 | O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 | InChI=1S/C25H29N3O3/c29-23(14-4-10-19-8-2-1-3-9-19)27-16-7-13-22(27)25(31)28-17-6-12-21(28)24(30)20-11-5-15-26-18-20/h1-3,5,8-9,11,15,18,21-22H,4,6-7,10,12-14,16-17H2/t21-,22-/m0/s1 | VDLBNHQMANSADJ-VXKWHMMOSA-N | O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 | O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 | O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 | O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 | ["O=C(c1cccnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,715 | 1 |
CHEMBL116836 | CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2 | InChI=1S/C25H30FNO3S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)27-24(30)19-14-31-21-10-9-17(26)13-18(19)21/h3,5,9-10,13-16,20,23H,4,6-8,11-12H2,1-2H3,(H,27,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1 | BELXZBLLLPZNRW-MFJOXFORSA-N | CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2 | CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2 | CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2 | CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2 | ["CC1(C)[C@H]2C[C@H](C/C=C\\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,867 | 1 |
CHEMBL116675 | OCC(F)(F)F | InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 | RHQDFWAXVIIEBN-UHFFFAOYSA-N | OCC(F)(F)F | OCC(F)(F)F | OCC(F)(F)F | OCC(F)(F)F | ["OCC(F)(F)F"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,886 | 1 |
CHEMBL117867 | CC(C/N=C1\CC(c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C | InChI=1S/C25H25ClF3N3O2/c1-14(31(2)3)13-30-20-10-16(15-5-4-6-17(9-15)25(27,28)29)11-22-23(20)24(33)19-12-18(26)7-8-21(19)32(22)34/h4-9,12,14,16,34H,10-11,13H2,1-3H3/b30-20+ | CCANBUNTBQGCPA-TWKHWXDSSA-N | CC(C/N=C1\CC(c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C | CC(C/N=C1\CC(c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C | CC(C/N=C1\CC(c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C | CC(C/N=C1\CC(c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C | ["CC(C/N=C1\\CC(c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,910 | 1 |
CHEMBL116921 | COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1 | InChI=1S/C19H16ClNO4/c1-25-16(22)10-14-13-8-7-12(20)9-15(13)21-19(24)17(14)18(23)11-5-3-2-4-6-11/h2-9,14,17H,10H2,1H3,(H,21,24) | SGUMDAUVFBPSNU-UHFFFAOYSA-N | COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1 | COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1 | COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1 | COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1 | ["COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,942 | 1 |
CHEMBL118027 | O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1 | InChI=1S/C26H29N7O5S/c34-24-20-16(2-1-3-17(20)28-26(36)31-33-10-14-38-15-11-33)22-21(24)23(30-29-22)18-4-5-19(39-18)25(35)27-6-7-32-8-12-37-13-9-32/h1-5H,6-15H2,(H,27,35)(H,29,30)(H2,28,31,36) | CQYIIUAWJXWMGE-UHFFFAOYSA-N | O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1 | O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1 | O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1 | O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1 | ["O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,969 | 1 |
CHEMBL117950 | CC(C)(C)ONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1 | InChI=1S/C15H17Cl2N3O2S/c1-15(2,3)22-20-14(21)19-12-8-23-13(18-12)7-9-10(16)5-4-6-11(9)17/h4-6,8H,7H2,1-3H3,(H2,19,20,21) | VQNYFORDDPCSSR-UHFFFAOYSA-N | CC(C)(C)ONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1 | CC(C)(C)ONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1 | CC(C)(C)ONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1 | CC(C)(C)ONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1 | ["CC(C)(C)ONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 104,981 | 1 |
CHEMBL118072 | CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,5... | DOUBWNUTSZWILP-UNHORJANSA-N | CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | ["CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,257 | 1 |
CHEMBL118074 | CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 | InChI=1S/C15H11ClN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19) | CMEFLKIFRPLMJK-UHFFFAOYSA-N | CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 | CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 | CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 | CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 | ["CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,259 | 1 |
CHEMBL3318769 | C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O | InChI=1S/C31H31Cl2FN2O5S/c1-31(17-28(37)38)16-24(21-5-4-6-23(33)15-21)29(20-11-13-22(32)14-12-20)36(30(31)39)27(19-9-10-19)18-42(40,41)35-26-8-3-2-7-25(26)34/h2-8,11-15,19,24,27,29,35H,9-10,16-18H2,1H3,(H,37,38)/t24-,27-,29-,31-/m1/s1 | DVURLPFIKHWWLX-KWERBVPJSA-N | C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O | C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O | C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O | C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O | ["C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccc2F)C2CC2)C1=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,268 | 1 |
CHEMBL116724 | CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1 | InChI=1S/C18H25NO3/c1-2-3-10-16(14-20)19-17(21)22-18(11-7-12-18)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,2-3,7,10-13H2,1H3,(H,19,21)/t16-/m0/s1 | DWJZGOVYSZIKRC-INIZCTEOSA-N | CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1 | CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1 | CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1 | CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1 | ["CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,348 | 1 |
CHEMBL119469 | Cc1cc(/C=C\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)on1 | InChI=1S/C20H25NO2/c1-13-9-15(23-21-13)8-7-14-10-16(19(2,3)4)18-17(11-14)20(5,6)12-22-18/h7-11H,12H2,1-6H3/b8-7- | CDWLFSMYIDXCOT-FPLPWBNLSA-N | Cc1cc(/C=C\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)on1 | Cc1cc(/C=C\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)on1 | Cc1cc(/C=C\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)on1 | Cc1cc(/C=C\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)on1 | ["Cc1cc(/C=C\\c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)on1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,351 | 1 |
CHEMBL119392 | NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O | InChI=1S/C18H24ClFNO4P/c19-15-9-13(6-7-16(15)20)8-14(18(22)23)11-26(24,25)17(21)10-12-4-2-1-3-5-12/h6-9,12,17H,1-5,10-11,21H2,(H,22,23)(H,24,25)/b14-8- | XIKRXMZIKQWASH-ZSOIEALJSA-N | NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O | NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O | NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O | NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O | ["NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,363 | 1 |
CHEMBL119477 | COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1 | InChI=1S/C16H18INO2S/c1-20-16(19)15-12-7-10-2-4-13(15)18(10)8-9(12)6-11-3-5-14(17)21-11/h3,5-6,10,12-13,15H,2,4,7-8H2,1H3/b9-6+ | YQMIBUHKEVGVSE-RMKNXTFCSA-N | COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1 | COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1 | COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1 | COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1 | ["COC(=O)C1C2CC3CCC1N3C/C2=C\\c1ccc(I)s1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,441 | 1 |
CHEMBL3317918 | COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC | InChI=1S/C21H18F2N2O4/c1-27-17-8-14(9-18(28-2)20(17)29-3)21(26)25-19-5-4-12(11-24-19)13-6-15(22)10-16(23)7-13/h4-11H,1-3H3,(H,24,25,26) | VABBGJQABQRWKU-UHFFFAOYSA-N | COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC | COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC | COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC | COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC | ["COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,472 | 1 |
CHEMBL118188 | O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1 | InChI=1S/C23H24FN3O3/c24-20-11-9-18(10-12-20)16-21(27-14-13-25-17-27)23(19-6-2-1-3-7-19)26-30-15-5-4-8-22(28)29/h1-3,6-7,9-14,17,21H,4-5,8,15-16H2,(H,28,29)/b26-23+ | AFEOYNXQWALUNY-WNAAXNPUSA-N | O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1 | O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1 | O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1 | O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1 | ["O=C(O)CCCCO/N=C(\\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,618 | 1 |
CHEMBL117263 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1 | InChI=1S/C28H27NO4/c30-22-11-14-24-25(19-22)33-28(31)27(20-7-3-1-4-8-20)26(24)21-9-12-23(13-10-21)32-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,30H,2,5-6,15-18H2 | ZKROPOZVVXSGFR-UHFFFAOYSA-N | O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1 | O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1 | ["O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,889 | 1 |
CHEMBL118475 | c1ccc2c(c1)CNC2 | InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2 | GWVMLCQWXVFZCN-UHFFFAOYSA-N | c1ccc2c(c1)CNC2 | c1ccc2c(c1)CNC2 | c1ccc2c(c1)CNC2 | c1ccc2c(c1)CNC2 | ["c1ccc2c(c1)CNC2"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 105,919 | 1 |
CHEMBL118655 | COc1cnc2c3c(nccc13)-c1ncccc1C2=O | InChI=1S/C15H9N3O2/c1-20-10-7-18-14-11-8(10)4-6-17-13(11)12-9(15(14)19)3-2-5-16-12/h2-7H,1H3 | JOBZJDOSNDFONB-UHFFFAOYSA-N | COc1cnc2c3c(nccc13)-c1ncccc1C2=O | COc1cnc2c3c(nccc13)-c1ncccc1C2=O | COc1cnc2c3c(nccc13)-c1ncccc1C2=O | COc1cnc2c3c(nccc13)-c1ncccc1C2=O | ["COc1cnc2c3c(nccc13)-c1ncccc1C2=O"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 106,071 | 1 |
CHEMBL118744 | COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1 | InChI=1S/C19H23N3O9S2/c1-30-14-3-7-16(8-4-14)32(26,27)21-11-13(23)12-22(19(21)18(24)20-25)33(28,29)17-9-5-15(31-2)6-10-17/h3-10,13,19,23,25H,11-12H2,1-2H3,(H,20,24) | CMBPIMDJJHAVBX-UHFFFAOYSA-N | COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1 | ["COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 106,073 | 1 |
CHEMBL118665 | c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1 | InChI=1S/C28H28N2/c1-3-9-21(10-4-1)17-18-29-23-15-16-26(29)28-24-13-7-8-14-25(24)30(27(28)19-23)20-22-11-5-2-6-12-22/h1-14,23,26H,15-20H2 | CIMSZEBDSUDLPA-UHFFFAOYSA-N | c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1 | c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1 | c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1 | c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1 | ["c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 106,082 | 1 |
CHEMBL3317729 | O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1 | InChI=1S/C19H11Cl2NO2S2/c20-13-5-3-12(4-6-13)17-16-2-1-11-22-18(16)25-19(17)26(23,24)15-9-7-14(21)8-10-15/h1-11H | HRULVFZMZKQTBK-UHFFFAOYSA-N | O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1 | O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1 | O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1 | O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1 | ["O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 106,186 | 1 |
CHEMBL118931 | COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1 | InChI=1S/C29H37N3O3S/c1-35-25-14-15-27-24(21-25)13-16-29(28(27)20-23-10-9-17-30-22-23)31-18-7-2-3-8-19-32-36(33,34)26-11-5-4-6-12-26/h4-6,9-12,14-15,17,21-22,28-29,31-32H,2-3,7-8,13,16,18-20H2,1H3 | BBBHXYBEATZCHO-UHFFFAOYSA-N | COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1 | COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1 | COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1 | COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1 | ["COc1ccc2c(c1)CCC(NCCCCCCNS(=O)(=O)c1ccccc1)C2Cc1cccnc1"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 106,355 | 1 |
CHEMBL118862 | CCCc1c(C)nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 | InChI=1S/C22H21FN4O2S/c1-4-5-19-14(2)24-25-22-20(15-6-10-17(23)11-7-15)21(26-27(19)22)16-8-12-18(13-9-16)30(3,28)29/h6-13H,4-5H2,1-3H3 | FEKUELUQITZNDF-UHFFFAOYSA-N | CCCc1c(C)nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 | CCCc1c(C)nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 | CCCc1c(C)nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 | CCCc1c(C)nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 | ["CCCc1c(C)nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12"] | valid | 0 | chembl_37 | chembl_37/chembl_37_chemreps.parquet | 106,374 | 1 |
End of preview. Expand in Data Studio
ChEMBL 37 full bioactivity database
ChEMBL 37 molecular structures and relational bioactivity records, linked to assays, targets, measurement types, units, and original documents.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-chembl_37", "default")
Where the data comes from
- Original data: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/
- Original study: Zdrazil et al. The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
default |
full | 2,897,804 | none |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- many sources: Compiled from several labs or papers, whose protocols differ. Independent IC50 values for the same compound and target typically differ by a factor of about 5 (Kalliokoski et al. 2013).
- <0.1% unreadable: 15 rows of 2,897,819 have a SMILES that RDKit cannot read; they are left out of the processed table.
- 22.7% undefined stereo: 22.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 7 stereoisomer sets in a sample: Groups of stereoisomers among 20,000 sampled structures. The dataset is too large to compare all their values.
- 5.8% PAINS alerts: 5.8% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- ChEMBL combines bioactivity measurements from many studies. Each measurement has its own endpoint, units, and qualifiers.
- Source annotations include data_validity_comment, potential_duplicate, standard_relation, standard_value, assay confidence, and target type.
- ChEMBL compounds also appear in literature collections, TDC, MoleculeNet, and QMugs.
- This release uses ChEMBL 37 source files.
- The assay inventory contains 2,976 assay/type tasks selected from confidence-9 binding assays with single-protein targets, equality nM values, pChEMBL labels, and at least 50 measurements.
License
CC-BY-SA-3.0
Citation
Cite the original study and data source:
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