smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCCN2CCOCC2)cc1 ZINC000012490854 291783297 /nfs/dbraw/zinc/78/32/97/291783297.db2.gz KJYDLZBZUBWPDV-ATACATFBSA-N 1 0 514.755 3.407 40 10 biogenic,in-vitro KGCBRO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1ccccc1Cl ZINC000072320709 553647862 /nfs/dbraw/zinc/64/78/62/553647862.db2.gz OFWIUEALODFNLM-UPVQGACJSA-N 1 0 554.135 3.183 40 10 KGCBRO CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000085902233 553691156 /nfs/dbraw/zinc/69/11/56/553691156.db2.gz USZYSDMBJDPRIF-DDFGXMSMSA-N 1 0 811.878 3.158 40 10 biogenic KGCBRO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000097957679 553847495 /nfs/dbraw/zinc/84/74/95/553847495.db2.gz XLYDFQUMTHDKSH-KYCFSCSMSA-N 1 0 547.706 3.397 40 10 KGCBRO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C[C@H]1CCCO1 ZINC000097957680 553847431 /nfs/dbraw/zinc/84/74/31/553847431.db2.gz XLYDFQUMTHDKSH-RZMOPNSYSA-N 1 0 547.706 3.397 40 10 KGCBRO COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)cc1 ZINC000097986855 554026380 /nfs/dbraw/zinc/02/63/80/554026380.db2.gz KTULWUBLDCSIBM-UHFFFAOYSA-N 1 0 579.705 3.362 40 10 KGCBRO COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)OCC[NH+](C)C)cc3)C2=O)cc1OC ZINC000101005376 554553753 /nfs/dbraw/zinc/55/37/53/554553753.db2.gz ADWRSFCRDCWOCQ-STZFKDTASA-N 1 0 529.640 3.262 40 10 KGCBRO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3Cc3ccc(O)c(O)c3)C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000103535177 555435173 /nfs/dbraw/zinc/43/51/73/555435173.db2.gz VUAIQSVTXOLYCX-NIHHQJGFSA-N 1 0 576.005 3.404 40 10 KGCBRO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@@H]3C2=O)cc1 ZINC000103535183 555435057 /nfs/dbraw/zinc/43/50/57/555435057.db2.gz VUAIQSVTXOLYCX-LSNCYGTASA-N 1 0 576.005 3.404 40 10 KGCBRO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3Cc3ccc(O)c(O)c3)C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000103536224 555435884 /nfs/dbraw/zinc/43/58/84/555435884.db2.gz AJFGSRGPRBRSGY-URIWZEQMSA-N 1 0 561.978 3.096 40 10 KGCBRO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 ZINC000103536234 555435916 /nfs/dbraw/zinc/43/59/16/555435916.db2.gz AJFGSRGPRBRSGY-ZMPZWXBOSA-N 1 0 561.978 3.096 40 10 KGCBRO CCOC(=O)C1=C(C2(OCC[NH3+])C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000150169771 571456931 /nfs/dbraw/zinc/45/69/31/571456931.db2.gz LVFDSDXEDKAEMH-NRFANRHFSA-N 1 0 538.984 3.084 40 10 KGCBRO CCOC(=O)C1=C(C2(OCC[NH3+])C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000150170006 571456923 /nfs/dbraw/zinc/45/69/23/571456923.db2.gz LVFDSDXEDKAEMH-OAQYLSRUSA-N 1 0 538.984 3.084 40 10 KGCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1 ZINC000222638274 571378887 /nfs/dbraw/zinc/37/88/87/571378887.db2.gz HDHXCVLNSRPAKW-UHFFFAOYSA-N 1 0 541.486 3.328 40 10 KGCBRO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC ZINC000224485976 571557545 /nfs/dbraw/zinc/55/75/45/571557545.db2.gz OVLNRXFWQZHCIL-MOHJPFBDSA-N 1 0 504.587 3.136 40 10 KGCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)cc2)CC1 ZINC000225752139 572061148 /nfs/dbraw/zinc/06/11/48/572061148.db2.gz IGXBZJBLYPCDJN-UHFFFAOYSA-N 1 0 508.669 3.342 40 10 KGCBRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1O)CC2=O)NCC[NH+]1CCCC1 ZINC000253399239 572284743 /nfs/dbraw/zinc/28/47/43/572284743.db2.gz IQCWDWUWGNMBOD-AFXSQNOISA-N 1 0 546.712 3.410 40 10 KGCBRO CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C ZINC000408526275 572157090 /nfs/dbraw/zinc/15/70/90/572157090.db2.gz AOZLXWARIRPWKN-CYVLTUHYSA-N 1 0 538.450 3.110 40 10 KGCBRO COc1cc(N2N=C(C)C(=CNc3cc4c(cc3N3CC[NH+](C)CC3)n(C)c(=O)n4C)C2=O)ccc1Cl ZINC000408529931 572169759 /nfs/dbraw/zinc/16/97/59/572169759.db2.gz IHBPJLIWHQMKCR-SDXDJHTJSA-N 1 0 524.025 3.009 40 10 KGCBRO CC1=NN(c2ccc(Br)cc2C)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C ZINC000408530065 572170606 /nfs/dbraw/zinc/17/06/06/572170606.db2.gz KYZFBGCRKILEIJ-CYVLTUHYSA-N 1 0 552.477 3.418 40 10 KGCBRO CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000584577904 1059538337 /nfs/dbraw/zinc/53/83/37/1059538337.db2.gz USZYSDMBJDPRIF-CTRZETMHSA-N 1 0 811.878 3.158 40 10 KGCBRO CC[C@]1(O)C[C@@H](O[C@H]2C[C@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000584577905 1059084216 /nfs/dbraw/zinc/08/42/16/1059084216.db2.gz USZYSDMBJDPRIF-GITOSECUSA-N 1 0 811.878 3.158 40 10 KGCBRO CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000584577906 1059084620 /nfs/dbraw/zinc/08/46/20/1059084620.db2.gz USZYSDMBJDPRIF-JPKGGLIFSA-N 1 0 811.878 3.158 40 10 KGCBRO CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000584577907 1059084757 /nfs/dbraw/zinc/08/47/57/1059084757.db2.gz USZYSDMBJDPRIF-NAQZFQHBSA-N 1 0 811.878 3.158 40 10 KGCBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1O)CC2=O)NCC[NH+]1CCCC1 ZINC000958317734 1060004105 /nfs/dbraw/zinc/00/41/05/1060004105.db2.gz IQCWDWUWGNMBOD-UIOOFZCWSA-N 1 0 546.712 3.410 40 10 KGCBRO COc1cccc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4ccccc4O)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548888906 1060046080 /nfs/dbraw/zinc/04/60/80/1060046080.db2.gz BXYRYHLMUOAGPW-VPUSJEBWSA-N 1 0 607.729 3.125 40 10 KGCBRO O=C1NC2(CC[NH+](Cc3ccccc3O)CC2)CCOc2cc(-c3ccc(F)cc3F)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889599 1060047017 /nfs/dbraw/zinc/04/70/17/1060047017.db2.gz HUYOWALSSKWWGT-BVAGGSTKSA-N 1 0 613.683 3.395 40 10 KGCBRO O=C1NC2(CC[NH+](Cc3ccccc3O)CC2)CCOc2cc(-c3ccccc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889751 1060047536 /nfs/dbraw/zinc/04/75/36/1060047536.db2.gz KCYSTWCOYMRRNB-FTJBHMTQSA-N 1 0 577.703 3.117 40 10 KGCBRO