smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1 ZINC000023253764 556035178 /nfs/dbraw/zinc/03/51/78/556035178.db2.gz YTDJBDSXAQZSFV-NRFANRHFSA-N 1 1 464.679 4.917 40 30 JJEBMO C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1 ZINC000057774515 195360287 /nfs/dbraw/zinc/36/02/87/195360287.db2.gz FCOYZLUVGFHLNI-GOSISDBHSA-N 1 1 455.480 4.642 40 30 JJEBMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009159389 519050301 /nfs/dbraw/zinc/05/03/01/519050301.db2.gz FAGWXHRYXJSUFW-STXQHDJLSA-N 1 1 450.579 4.567 40 30 JJEBMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009159389 519050309 /nfs/dbraw/zinc/05/03/09/519050309.db2.gz FAGWXHRYXJSUFW-STXQHDJLSA-N 1 1 450.579 4.567 40 30 JJEBMO CC(=CC(=O)NC1=CC=C(NC(=O)C=C(C)[NH2+]Nc2ccccc2)CC1)NNc1ccccc1 ZINC000016957805 556189209 /nfs/dbraw/zinc/18/92/09/556189209.db2.gz UCKBTAFGWWDQLK-CZYCKNNWSA-N 1 1 458.566 4.537 40 30 JJEBMO C#CCOc1cccc(C[N@@H+]2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1 ZINC000057774511 195360295 /nfs/dbraw/zinc/36/02/95/195360295.db2.gz BGZXHOAAHIDILK-GOSISDBHSA-N 1 1 455.480 4.642 40 30 JJEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@@H]12 ZINC000035485181 518660306 /nfs/dbraw/zinc/66/03/06/518660306.db2.gz AYWGUJVWIMXXNN-CMGUKUCRSA-N 1 1 463.618 4.826 40 30 JJEBMO COc1ccc(-c2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1 ZINC000022713770 555946862 /nfs/dbraw/zinc/94/68/62/555946862.db2.gz XZCSZZDHQWKWMR-UHFFFAOYSA-N 1 1 477.568 4.641 40 30 JJEBMO CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1 ZINC000023253712 556035131 /nfs/dbraw/zinc/03/51/31/556035131.db2.gz ZCYTVRQTKUZOTD-FQEVSTJZSA-N 1 1 450.652 4.527 40 30 JJEBMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccccc1C#N ZINC000108929033 569859888 /nfs/dbraw/zinc/85/98/88/569859888.db2.gz VUQPJGOGRCYAGM-UHFFFAOYSA-N 1 1 457.599 4.639 40 30 JJEBMO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1 ZINC000023253762 556035253 /nfs/dbraw/zinc/03/52/53/556035253.db2.gz YTDJBDSXAQZSFV-OAQYLSRUSA-N 1 1 464.679 4.917 40 30 JJEBMO CC(=CC(=O)NC1=CC=C(NC(=O)C=C(C)[NH2+]Nc2ccccc2)CC1)NNc1ccccc1 ZINC000005810452 554494468 /nfs/dbraw/zinc/49/44/68/554494468.db2.gz UCKBTAFGWWDQLK-NAZWXXJZSA-N 1 1 458.566 4.537 40 30 JJEBMO COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC ZINC000113108578 569861391 /nfs/dbraw/zinc/86/13/91/569861391.db2.gz CQXGCEUXNGCJOM-NDEPHWFRSA-N 1 1 484.637 4.862 40 30 JJEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)sc2C1 ZINC000408582438 570206952 /nfs/dbraw/zinc/20/69/52/570206952.db2.gz OCVPYXPPIUMFKW-UHFFFAOYSA-N 1 1 489.548 4.814 40 30 JJEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)sc2C1 ZINC000408582438 570206953 /nfs/dbraw/zinc/20/69/53/570206953.db2.gz OCVPYXPPIUMFKW-UHFFFAOYSA-N 1 1 489.548 4.814 40 30 JJEBMO C#CCOc1cccc(C[N@@H+]2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1 ZINC000057774512 195360156 /nfs/dbraw/zinc/36/01/56/195360156.db2.gz BGZXHOAAHIDILK-SFHVURJKSA-N 1 1 455.480 4.642 40 30 JJEBMO C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1 ZINC000057774518 195360339 /nfs/dbraw/zinc/36/03/39/195360339.db2.gz FCOYZLUVGFHLNI-SFHVURJKSA-N 1 1 455.480 4.642 40 30 JJEBMO COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC ZINC000080809733 569707872 /nfs/dbraw/zinc/70/78/72/569707872.db2.gz CQXGCEUXNGCJOM-MUUNZHRXSA-N 1 1 484.637 4.862 40 30 JJEBMO CCC(=C(O)NC(NCCc1c[nH]c2ccc(OC)cc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000014729803 555838846 /nfs/dbraw/zinc/83/88/46/555838846.db2.gz UMCFVAUTJHPMCQ-QHCPKHFHSA-N 1 1 484.604 4.904 40 30 JJEBMO Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n1 ZINC000408583474 570207275 /nfs/dbraw/zinc/20/72/75/570207275.db2.gz UWAUOPYNTUGHSB-UHFFFAOYSA-N 1 1 470.023 4.757 40 30 JJEBMO Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n1 ZINC000408583474 570207276 /nfs/dbraw/zinc/20/72/76/570207276.db2.gz UWAUOPYNTUGHSB-UHFFFAOYSA-N 1 1 470.023 4.757 40 30 JJEBMO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409063182 570115355 /nfs/dbraw/zinc/11/53/55/570115355.db2.gz IFWLAZNKELKPKV-YZSQISJMSA-N 1 1 461.522 4.905 40 30 JJEBMO CC(=CC(=O)NC1=CC=C(NC(=O)C=C(C)[NH2+]Nc2ccccc2)CC1)NNc1ccccc1 ZINC000017211865 556241781 /nfs/dbraw/zinc/24/17/81/556241781.db2.gz UCKBTAFGWWDQLK-GOLAWLNDSA-N 1 1 458.566 4.537 40 30 JJEBMO COc1cc(/C=N\c2sc3c(c2C#N)CC[N@@H+](C)C3)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409216246 570172617 /nfs/dbraw/zinc/17/26/17/570172617.db2.gz GOBNRMLWIQDKAV-ZMFRSBBQSA-N 1 1 462.531 4.854 40 30 JJEBMO COc1cc(/C=N\c2sc3c(c2C#N)CC[N@H+](C)C3)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409216246 570172618 /nfs/dbraw/zinc/17/26/18/570172618.db2.gz GOBNRMLWIQDKAV-ZMFRSBBQSA-N 1 1 462.531 4.854 40 30 JJEBMO [NH2+]=C(NOC(=O)c1ccc(C(F)(F)F)cc1)c1cccc(Cn2cnc(Cl)c2Cl)c1 ZINC000004285941 194387051 /nfs/dbraw/zinc/38/70/51/194387051.db2.gz YHLCNYRMKDBTGS-UHFFFAOYSA-N 1 1 457.239 4.734 40 30 JJEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@H]12 ZINC000035485184 518660639 /nfs/dbraw/zinc/66/06/39/518660639.db2.gz AYWGUJVWIMXXNN-BDTCSUMSSA-N 1 1 463.618 4.826 40 30 JJEBMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000002345516 554158609 /nfs/dbraw/zinc/15/86/09/554158609.db2.gz FAGWXHRYXJSUFW-FXVJXKIMSA-N 1 1 450.579 4.567 40 30 JJEBMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000002345516 554158611 /nfs/dbraw/zinc/15/86/11/554158611.db2.gz FAGWXHRYXJSUFW-FXVJXKIMSA-N 1 1 450.579 4.567 40 30 JJEBMO CCC(=C(O)NC(NCCc1c[nH]c2ccc(OC)cc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000014729802 555838855 /nfs/dbraw/zinc/83/88/55/555838855.db2.gz UMCFVAUTJHPMCQ-HSZRJFAPSA-N 1 1 484.604 4.904 40 30 JJEBMO CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1 ZINC000023253710 556035243 /nfs/dbraw/zinc/03/52/43/556035243.db2.gz ZCYTVRQTKUZOTD-HXUWFJFHSA-N 1 1 450.652 4.527 40 30 JJEBMO C=CCOc1c(Br)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1OCC ZINC000108104983 569858659 /nfs/dbraw/zinc/85/86/59/569858659.db2.gz LRORVIRRMPMYHZ-UHFFFAOYSA-N 1 1 475.452 4.906 40 30 JJEBMO CCOc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409212321 570170439 /nfs/dbraw/zinc/17/04/39/570170439.db2.gz OWKBLFYAOBGZEL-RPPGKUMJSA-N 1 1 463.519 4.852 40 30 JJEBMO CCOc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409212321 570170440 /nfs/dbraw/zinc/17/04/40/570170440.db2.gz OWKBLFYAOBGZEL-RPPGKUMJSA-N 1 1 463.519 4.852 40 30 JJEBMO C=CCOc1c(Br)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000033409192 569625978 /nfs/dbraw/zinc/62/59/78/569625978.db2.gz MYVFEUVFOVAENH-UHFFFAOYSA-N 1 1 461.425 4.516 40 30 JJEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000102998688 569831264 /nfs/dbraw/zinc/83/12/64/569831264.db2.gz MZAYMHMGOUESCQ-JXHHNEAKSA-N 1 1 481.633 4.642 40 30 JJEBMO C[NH+](C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)cc1 ZINC000254128362 570105475 /nfs/dbraw/zinc/10/54/75/570105475.db2.gz MLSAQOINCGAULQ-UHFFFAOYSA-N 1 1 453.546 4.871 40 30 in-vitro JJEBMO