smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020598823 524071132 /nfs/dbraw/zinc/07/11/32/524071132.db2.gz XJBRJYVFDWSWMM-DEOSSOPVSA-N 2 1 441.616 2.713 10 0 IFAEMP COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020598823 524071133 /nfs/dbraw/zinc/07/11/33/524071133.db2.gz XJBRJYVFDWSWMM-DEOSSOPVSA-N 2 1 441.616 2.713 10 0 IFAEMP COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020598823 524071134 /nfs/dbraw/zinc/07/11/34/524071134.db2.gz XJBRJYVFDWSWMM-DEOSSOPVSA-N 2 1 441.616 2.713 10 0 IFAEMP Cc1ccc(C)c(C[N@H+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1 ZINC000019148593 556707051 /nfs/dbraw/zinc/70/70/51/556707051.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 2 1 441.645 2.936 10 0 IFAEMP Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)c1 ZINC000019148593 556707054 /nfs/dbraw/zinc/70/70/54/556707054.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 2 1 441.645 2.936 10 0 IFAEMP Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)c1 ZINC000019148593 556707057 /nfs/dbraw/zinc/70/70/57/556707057.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 2 1 441.645 2.936 10 0 IFAEMP C[NH+]1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)N2CCOCC2)CC1 ZINC000012531485 523777604 /nfs/dbraw/zinc/77/76/04/523777604.db2.gz ZXTVAHCPMHIOPF-NBMBROAQSA-N 2 1 435.653 2.645 10 0 IFAEMP CC[N@H+]1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(C(=O)N(C)CC[NH+](C)C)c2)CC1 ZINC000020915991 521587648 /nfs/dbraw/zinc/58/76/48/521587648.db2.gz ZLGAIWWKBCRPOU-HSZRJFAPSA-N 2 1 444.620 2.564 10 0 IFAEMP CC[N@H+]1CCCC[C@H]1C(=O)N1CCC(Oc2cccc(C(=O)N(C)CC[NH+](C)C)c2)CC1 ZINC000020915998 521597160 /nfs/dbraw/zinc/59/71/60/521597160.db2.gz ZLGAIWWKBCRPOU-QHCPKHFHSA-N 2 1 444.620 2.564 10 0 IFAEMP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)cc1 ZINC000020541831 523920331 /nfs/dbraw/zinc/92/03/31/523920331.db2.gz HDPHOHHHZVXYSO-DEOSSOPVSA-N 2 1 441.616 2.877 10 0 IFAEMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CC(C)C)C1 ZINC000014747376 556441784 /nfs/dbraw/zinc/44/17/84/556441784.db2.gz DKTKIUJLTIDLHZ-JQVVWYNYSA-N 2 1 432.584 2.959 10 0 IFAEMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CC(C)C)C1 ZINC000014747376 556441788 /nfs/dbraw/zinc/44/17/88/556441788.db2.gz DKTKIUJLTIDLHZ-JQVVWYNYSA-N 2 1 432.584 2.959 10 0 IFAEMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CC(C)C)C1 ZINC000014747376 556441790 /nfs/dbraw/zinc/44/17/90/556441790.db2.gz DKTKIUJLTIDLHZ-JQVVWYNYSA-N 2 1 432.584 2.959 10 0 IFAEMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CC(C)C)C1 ZINC000014747375 556442022 /nfs/dbraw/zinc/44/20/22/556442022.db2.gz DKTKIUJLTIDLHZ-NNMXDRDESA-N 2 1 432.584 2.959 10 0 IFAEMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CC(C)C)C1 ZINC000014747375 556442025 /nfs/dbraw/zinc/44/20/25/556442025.db2.gz DKTKIUJLTIDLHZ-NNMXDRDESA-N 2 1 432.584 2.959 10 0 IFAEMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](CC(C)C)C1 ZINC000014747375 556442027 /nfs/dbraw/zinc/44/20/27/556442027.db2.gz DKTKIUJLTIDLHZ-NNMXDRDESA-N 2 1 432.584 2.959 10 0 IFAEMP COC(=O)CC[C@H]1CN(C2CC[NH+](C)CC2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014973338 556467281 /nfs/dbraw/zinc/46/72/81/556467281.db2.gz XFSNNTPYIFLRCX-NZQKXSOJSA-N 2 1 446.611 2.686 10 0 IFAEMP COc1cccc2ccc(C[N@@H+]3CCN(C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)nc21 ZINC000020600772 524262031 /nfs/dbraw/zinc/26/20/31/524262031.db2.gz SRIWPBRHUKESQE-QHCPKHFHSA-N 2 1 426.605 2.985 10 0 IFAEMP COc1cccc2ccc(C[N@H+]3CCN(C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)nc21 ZINC000020600772 524262038 /nfs/dbraw/zinc/26/20/38/524262038.db2.gz SRIWPBRHUKESQE-QHCPKHFHSA-N 2 1 426.605 2.985 10 0 IFAEMP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)cc1 ZINC000020541836 523919972 /nfs/dbraw/zinc/91/99/72/523919972.db2.gz HDPHOHHHZVXYSO-XMMPIXPASA-N 2 1 441.616 2.877 10 0 IFAEMP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3cc(F)ccc3-n3cccn3)C[C@@H]2CCO)CC1 ZINC000020783890 519670363 /nfs/dbraw/zinc/67/03/63/519670363.db2.gz WASICJVHTNXEMR-QHCPKHFHSA-N 2 1 429.584 2.753 10 0 IFAEMP CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3cc(F)ccc3-n3cccn3)C[C@@H]2CCO)CC1 ZINC000020783890 519670365 /nfs/dbraw/zinc/67/03/65/519670365.db2.gz WASICJVHTNXEMR-QHCPKHFHSA-N 2 1 429.584 2.753 10 0 IFAEMP COc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000012316813 522455683 /nfs/dbraw/zinc/45/56/83/522455683.db2.gz ZSBOATLLYRDGCM-IBGZPJMESA-N 2 1 426.561 2.984 10 0 IFAEMP COc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000012316814 522457164 /nfs/dbraw/zinc/45/71/64/522457164.db2.gz ZSBOATLLYRDGCM-LJQANCHMSA-N 2 1 426.561 2.984 10 0 IFAEMP COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020598824 524070858 /nfs/dbraw/zinc/07/08/58/524070858.db2.gz XJBRJYVFDWSWMM-XMMPIXPASA-N 2 1 441.616 2.713 10 0 IFAEMP COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020598824 524070861 /nfs/dbraw/zinc/07/08/61/524070861.db2.gz XJBRJYVFDWSWMM-XMMPIXPASA-N 2 1 441.616 2.713 10 0 IFAEMP COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020598824 524070864 /nfs/dbraw/zinc/07/08/64/524070864.db2.gz XJBRJYVFDWSWMM-XMMPIXPASA-N 2 1 441.616 2.713 10 0 IFAEMP C[N@H+](Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]C3CCOCC3)O2)no1)Cc1ccccc1 ZINC000096268990 560054275 /nfs/dbraw/zinc/05/42/75/560054275.db2.gz WEHUCCKRPPATKO-OEMFJLHTSA-N 2 1 429.561 2.526 10 0 IFAEMP C[N@@H+](Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]C3CCOCC3)O2)no1)Cc1ccccc1 ZINC000096268990 560054276 /nfs/dbraw/zinc/05/42/76/560054276.db2.gz WEHUCCKRPPATKO-OEMFJLHTSA-N 2 1 429.561 2.526 10 0 IFAEMP