smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCC[C@H]2C[NH+]2CCOCC2)nc(-c2ccncc2)n1 ZINC000160405963 463336207 /nfs/dbraw/zinc/33/62/07/463336207.db2.gz VCOXSMFRGBUIHS-KRWDZBQOSA-N 1 1 339.443 2.148 40 70 EEIBMO CNC(=O)[C@@H](C)C[N@@H+](C)Cc1nc2cc(Br)ccc2[nH]1 ZINC000159988358 323333856 /nfs/dbraw/zinc/33/38/56/323333856.db2.gz YTXJMEKXHHZKGQ-VIFPVBQESA-N 1 1 339.237 2.139 40 70 EEIBMO CNC(=O)[C@@H](C)C[N@H+](C)Cc1nc2ccc(Br)cc2[nH]1 ZINC000159988358 323333863 /nfs/dbraw/zinc/33/38/63/323333863.db2.gz YTXJMEKXHHZKGQ-VIFPVBQESA-N 1 1 339.237 2.139 40 70 EEIBMO CNC(=O)[C@@H](C)C[N@@H+](C)Cc1nc2ccc(Br)cc2[nH]1 ZINC000159988358 323333866 /nfs/dbraw/zinc/33/38/66/323333866.db2.gz YTXJMEKXHHZKGQ-VIFPVBQESA-N 1 1 339.237 2.139 40 70 EEIBMO CC[C@H]([NH2+]Cc1ccc(N2CCN(CC)CC2)nc1)c1cnn(C)c1 ZINC000159465133 323333843 /nfs/dbraw/zinc/33/38/43/323333843.db2.gz LQJQPDISYGNTJX-SFHVURJKSA-N 1 1 342.491 2.198 40 70 EEIBMO CC[C@@H]([NH2+]Cc1ccc(N2CCN(CC)CC2)nc1)c1cnn(C)c1 ZINC000159465262 323333881 /nfs/dbraw/zinc/33/38/81/323333881.db2.gz LQJQPDISYGNTJX-GOSISDBHSA-N 1 1 342.491 2.198 40 70 EEIBMO COc1ccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)cc1OC ZINC000216849981 241215295 /nfs/dbraw/zinc/21/52/95/241215295.db2.gz WOGYSCDJVIBIQH-UHFFFAOYSA-N 1 1 343.431 2.298 40 70 EEIBMO COc1ccc(C(=O)C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000217562225 536685022 /nfs/dbraw/zinc/68/50/22/536685022.db2.gz IIKBYURVRVKHGI-GOEBONIOSA-N 1 1 338.407 2.159 40 70 EEIBMO COc1ccc(C(=O)C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000217562225 536685028 /nfs/dbraw/zinc/68/50/28/536685028.db2.gz IIKBYURVRVKHGI-GOEBONIOSA-N 1 1 338.407 2.159 40 70 EEIBMO Cc1cc(N2CCC[C@@H]2C[NH+]2CCOCC2)nc(-c2ccncc2)n1 ZINC000160405842 463335430 /nfs/dbraw/zinc/33/54/30/463335430.db2.gz VCOXSMFRGBUIHS-QGZVFWFLSA-N 1 1 339.443 2.148 40 70 EEIBMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)Nc1ccc(-c2ncn(C)n2)cc1 ZINC000161285251 206339118 /nfs/dbraw/zinc/33/91/18/206339118.db2.gz VLVYIUBTNVWIPE-XJKSGUPXSA-N 1 1 340.431 2.183 40 70 EEIBMO CNC(=O)[C@H](C)C[N@@H+](C)Cc1nc2cc(Br)ccc2[nH]1 ZINC000159988476 323333808 /nfs/dbraw/zinc/33/38/08/323333808.db2.gz YTXJMEKXHHZKGQ-SECBINFHSA-N 1 1 339.237 2.139 40 70 EEIBMO CNC(=O)[C@H](C)C[N@H+](C)Cc1nc2ccc(Br)cc2[nH]1 ZINC000159988476 323333815 /nfs/dbraw/zinc/33/38/15/323333815.db2.gz YTXJMEKXHHZKGQ-SECBINFHSA-N 1 1 339.237 2.139 40 70 EEIBMO CNC(=O)[C@H](C)C[N@@H+](C)Cc1nc2ccc(Br)cc2[nH]1 ZINC000159988476 323333818 /nfs/dbraw/zinc/33/38/18/323333818.db2.gz YTXJMEKXHHZKGQ-SECBINFHSA-N 1 1 339.237 2.139 40 70 EEIBMO COC(=O)c1ccccc1Nc1cc(N2CC[NH+](C)CC2)nc(C)n1 ZINC000216850136 241215699 /nfs/dbraw/zinc/21/56/99/241215699.db2.gz DQLXJZQTXKFLRN-UHFFFAOYSA-N 1 1 341.415 2.067 40 70 EEIBMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)Nc1ccc(-c2ncn(C)n2)cc1 ZINC000161285132 463416903 /nfs/dbraw/zinc/41/69/03/463416903.db2.gz VLVYIUBTNVWIPE-CZUORRHYSA-N 1 1 340.431 2.183 40 70 EEIBMO CN1CC[NH+](CCCNC(=O)CCSCc2ccccc2)CC1 ZINC000217013890 241229020 /nfs/dbraw/zinc/22/90/20/241229020.db2.gz KKMJQAWRJHCIBW-UHFFFAOYSA-N 1 1 335.517 2.064 40 70 EEIBMO CCN(C(=O)NC1CCOCC1)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000159445430 463287581 /nfs/dbraw/zinc/28/75/81/463287581.db2.gz LWPCSMOZZUWSBW-GOSISDBHSA-N 1 1 331.460 2.471 40 70 EEIBMO NC(=O)CC1CC[NH+](Cc2cc(O)ccc2Br)CC1 ZINC000159818499 225282543 /nfs/dbraw/zinc/28/25/43/225282543.db2.gz JXQYOZCIEOFMIC-UHFFFAOYSA-N 1 1 327.222 2.242 40 70 EEIBMO CCc1ncnc(N2CC[NH+](C[C@H](O)c3ccccc3)CC2)c1F ZINC000159402278 463284420 /nfs/dbraw/zinc/28/44/20/463284420.db2.gz OOFALEPBTDNJJR-INIZCTEOSA-N 1 1 330.407 2.034 40 70 EEIBMO C[N@@H+](CC1CCN(C(=O)C(C)(C)C)CC1)CC(C)(C)S(C)(=O)=O ZINC000161298838 463417092 /nfs/dbraw/zinc/41/70/92/463417092.db2.gz JUIWSXXEBPWRES-UHFFFAOYSA-N 1 1 346.537 2.026 40 70 EEIBMO C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1[NH2+]CCc1ccc2c(c1)OCO2 ZINC000161140111 463403369 /nfs/dbraw/zinc/40/33/69/463403369.db2.gz MMEZOPIAQKQLAW-NJAFHUGGSA-N 1 1 346.471 2.437 40 70 EEIBMO CCOC(=O)c1ccc(Nc2cc(N3CC[NH+](C)CC3)ncn2)cc1 ZINC000216847873 241216312 /nfs/dbraw/zinc/21/63/12/241216312.db2.gz AREDRZSKLUHVQY-UHFFFAOYSA-N 1 1 341.415 2.149 40 70 EEIBMO CCc1ncnc(N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)c1F ZINC000159402431 529761803 /nfs/dbraw/zinc/76/18/03/529761803.db2.gz OOFALEPBTDNJJR-MRXNPFEDSA-N 1 1 330.407 2.034 40 70 EEIBMO COc1cccc(OCc2nc(C)cc(N3CC[NH+](C)CC3)n2)c1 ZINC000216845803 241215619 /nfs/dbraw/zinc/21/56/19/241215619.db2.gz KXTXWDYVVFCKNV-UHFFFAOYSA-N 1 1 328.416 2.124 40 70 EEIBMO COc1ccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c(OC)c1 ZINC000216849903 241215882 /nfs/dbraw/zinc/21/58/82/241215882.db2.gz PMBLGWZQKOLCTL-UHFFFAOYSA-N 1 1 343.431 2.298 40 70 EEIBMO Cc1ccc(C(=O)NCCC[NH+]2CCOCC2)c(Br)c1 ZINC000161076388 463397730 /nfs/dbraw/zinc/39/77/30/463397730.db2.gz YUYFQTZSRHYFFL-UHFFFAOYSA-N 1 1 341.249 2.210 40 70 EEIBMO CCN(C(=O)NC1CCOCC1)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000159445550 463287425 /nfs/dbraw/zinc/28/74/25/463287425.db2.gz LWPCSMOZZUWSBW-SFHVURJKSA-N 1 1 331.460 2.471 40 70 EEIBMO CN(C)C(=O)OCCN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000159550287 463291679 /nfs/dbraw/zinc/29/16/79/463291679.db2.gz HMLZMEYNXVYWCJ-AWEZNQCLSA-N 1 1 329.404 2.307 40 70 EEIBMO COC(C[N@@H+]1CCCN(C(=O)c2ccc(Cl)cc2)CC1)OC ZINC000160683303 463362844 /nfs/dbraw/zinc/36/28/44/463362844.db2.gz WQUFHXXVKZBGNK-UHFFFAOYSA-N 1 1 326.824 2.107 40 70 EEIBMO COC(C[N@H+]1CCCN(C(=O)c2ccc(Cl)cc2)CC1)OC ZINC000160683303 463362849 /nfs/dbraw/zinc/36/28/49/463362849.db2.gz WQUFHXXVKZBGNK-UHFFFAOYSA-N 1 1 326.824 2.107 40 70 EEIBMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2nc(-c3ccco3)no2)C1 ZINC000217566065 241259189 /nfs/dbraw/zinc/25/91/89/241259189.db2.gz JGMZQIFGNWRPLG-QWHCGFSZSA-N 1 1 338.367 2.111 40 70 EEIBMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2nc(-c3ccco3)no2)C1 ZINC000217566065 241259192 /nfs/dbraw/zinc/25/91/92/241259192.db2.gz JGMZQIFGNWRPLG-QWHCGFSZSA-N 1 1 338.367 2.111 40 70 EEIBMO CCc1ccc(OCC(=O)N2CC[NH+](C)CC2)c(Br)c1 ZINC000217009677 241230827 /nfs/dbraw/zinc/23/08/27/241230827.db2.gz PVKCYRVBVVFLLR-UHFFFAOYSA-N 1 1 341.249 2.164 40 70 EEIBMO COC(=O)c1ccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)cc1 ZINC000216850180 536791732 /nfs/dbraw/zinc/79/17/32/536791732.db2.gz ZBOGNTKGOKRUNB-UHFFFAOYSA-N 1 1 341.415 2.067 40 70 EEIBMO CC(=O)c1cccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c1 ZINC000216850327 534892636 /nfs/dbraw/zinc/89/26/36/534892636.db2.gz FVDZIVVJSPOZCI-UHFFFAOYSA-N 1 1 325.416 2.483 40 70 EEIBMO COc1ccc(OC)c(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c1 ZINC000216849944 241214553 /nfs/dbraw/zinc/21/45/53/241214553.db2.gz XLNBYTHXJBKYRF-UHFFFAOYSA-N 1 1 343.431 2.298 40 70 EEIBMO CN(C)C(=O)OCCN1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000159550152 463291792 /nfs/dbraw/zinc/29/17/92/463291792.db2.gz HMLZMEYNXVYWCJ-CQSZACIVSA-N 1 1 329.404 2.307 40 70 EEIBMO