smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)NCc1nc(CC2CCCCC2)cs1 ZINC000026404381 563027743 /nfs/dbraw/zinc/02/77/43/563027743.db2.gz FQTHMIWOOAGILS-FQEVSTJZSA-N -1 2 495.538 3.101 1 0 JGAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)NCc1nc(CC2CCCCC2)cs1 ZINC000026404381 563027744 /nfs/dbraw/zinc/02/77/44/563027744.db2.gz FQTHMIWOOAGILS-FQEVSTJZSA-N -1 2 495.538 3.101 1 0 JGAFLM NC(=O)c1cc(CNC(=O)c2ccc(O[P@@](=O)([O-])O)cc2)ccc1OCC1CCCCC1 ZINC000026180894 563023750 /nfs/dbraw/zinc/02/37/50/563023750.db2.gz ZJCVHWSYYIBAPQ-UHFFFAOYSA-N -1 2 462.439 3.146 1 0 JGAFLM NC(=O)c1cc(CNC(=O)c2ccc(O[P@](=O)([O-])O)cc2)ccc1OCC1CCCCC1 ZINC000026180894 563023752 /nfs/dbraw/zinc/02/37/52/563023752.db2.gz ZJCVHWSYYIBAPQ-UHFFFAOYSA-N -1 2 462.439 3.146 1 0 JGAFLM Nc1ncnc2c1nc(-c1ccc([P@@](=O)([O-])O)o1)n2CC(c1ccccc1)c1ccccc1 ZINC000040404662 563139867 /nfs/dbraw/zinc/13/98/67/563139867.db2.gz CGZUQSDENZNRGW-UHFFFAOYSA-N -1 2 461.418 3.304 1 0 JGAFLM Nc1ncnc2c1nc(-c1ccc([P@](=O)([O-])O)o1)n2CC(c1ccccc1)c1ccccc1 ZINC000040404662 563139869 /nfs/dbraw/zinc/13/98/69/563139869.db2.gz CGZUQSDENZNRGW-UHFFFAOYSA-N -1 2 461.418 3.304 1 0 JGAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O ZINC000013760678 562989456 /nfs/dbraw/zinc/98/94/56/562989456.db2.gz DWKWEQIKOVHMQW-UHFFFAOYSA-N -1 2 452.415 3.228 1 0 JGAFLM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]([NH2+]C[P@](=O)([O-])O)C1CCCCC1 ZINC000026655401 563032359 /nfs/dbraw/zinc/03/23/59/563032359.db2.gz PLBVLVOORHYKJM-VXKWHMMOSA-N -1 2 474.494 3.139 1 0 JGAFLM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]([NH2+]C[P@@](=O)([O-])O)C1CCCCC1 ZINC000026655401 563032360 /nfs/dbraw/zinc/03/23/60/563032360.db2.gz PLBVLVOORHYKJM-VXKWHMMOSA-N -1 2 474.494 3.139 1 0 JGAFLM O=[P@@]([O-])(O)[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006181 563021639 /nfs/dbraw/zinc/02/16/39/563021639.db2.gz XVTHDQIYTRAPLI-RBBKRZOGSA-N -1 2 493.460 3.215 1 0 JGAFLM O=[P@]([O-])(O)[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006181 563021640 /nfs/dbraw/zinc/02/16/40/563021640.db2.gz XVTHDQIYTRAPLI-RBBKRZOGSA-N -1 2 493.460 3.215 1 0 JGAFLM CNC(=O)c1cc(CNC(=O)c2ccc(O[P@@](=O)([O-])O)cc2)ccc1OCC1CCCCC1 ZINC000026173498 563023407 /nfs/dbraw/zinc/02/34/07/563023407.db2.gz JQDLIUWVBJSBOB-UHFFFAOYSA-N -1 2 476.466 3.407 1 0 JGAFLM CNC(=O)c1cc(CNC(=O)c2ccc(O[P@](=O)([O-])O)cc2)ccc1OCC1CCCCC1 ZINC000026173498 563023408 /nfs/dbraw/zinc/02/34/08/563023408.db2.gz JQDLIUWVBJSBOB-UHFFFAOYSA-N -1 2 476.466 3.407 1 0 JGAFLM O=[P@@]([O-])(O)[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006176 563021596 /nfs/dbraw/zinc/02/15/96/563021596.db2.gz XVTHDQIYTRAPLI-UNMCSNQZSA-N -1 2 493.460 3.215 1 0 JGAFLM O=[P@]([O-])(O)[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006176 563021597 /nfs/dbraw/zinc/02/15/97/563021597.db2.gz XVTHDQIYTRAPLI-UNMCSNQZSA-N -1 2 493.460 3.215 1 0 JGAFLM Cc1ccccc1C[C@H]([NH2+]C[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026651101 563032056 /nfs/dbraw/zinc/03/20/56/563032056.db2.gz OYOZJKFWWAKHED-ZEQRLZLVSA-N -1 2 496.500 3.110 1 0 JGAFLM Cc1ccccc1C[C@H]([NH2+]C[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026651101 563032058 /nfs/dbraw/zinc/03/20/58/563032058.db2.gz OYOZJKFWWAKHED-ZEQRLZLVSA-N -1 2 496.500 3.110 1 0 JGAFLM O=C([O-])[C@@H]1C[NH+](CCC[P@](=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737335 563034520 /nfs/dbraw/zinc/03/45/20/563034520.db2.gz XYSDPRGSQBVBTL-QHCPKHFHSA-N -1 2 458.495 3.147 1 0 JGAFLM O=C([O-])[C@@H]1C[NH+](CCC[P@@](=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737335 563034521 /nfs/dbraw/zinc/03/45/21/563034521.db2.gz XYSDPRGSQBVBTL-QHCPKHFHSA-N -1 2 458.495 3.147 1 0 JGAFLM O=C([O-])[C@@H]1C[N@H+](CCCP(=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737335 563034522 /nfs/dbraw/zinc/03/45/22/563034522.db2.gz XYSDPRGSQBVBTL-QHCPKHFHSA-N -1 2 458.495 3.147 1 0 JGAFLM O=C([O-])[C@@H]1C[N@@H+](CCCP(=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737335 563034523 /nfs/dbraw/zinc/03/45/23/563034523.db2.gz XYSDPRGSQBVBTL-QHCPKHFHSA-N -1 2 458.495 3.147 1 0 JGAFLM Cc1nn(Cc2cccc(O[P@@](=O)([O-])O)c2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 ZINC000028522608 563066601 /nfs/dbraw/zinc/06/66/01/563066601.db2.gz SMDXSXGPYSEANZ-UHFFFAOYSA-N -1 2 477.417 3.243 1 0 JGAFLM Cc1nn(Cc2cccc(O[P@](=O)([O-])O)c2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 ZINC000028522608 563066602 /nfs/dbraw/zinc/06/66/02/563066602.db2.gz SMDXSXGPYSEANZ-UHFFFAOYSA-N -1 2 477.417 3.243 1 0 JGAFLM O=[P@@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026010640 563021724 /nfs/dbraw/zinc/02/17/24/563021724.db2.gz VICZFKNTXNDQOA-NZQKXSOJSA-N -1 2 493.460 3.215 1 0 JGAFLM O=[P@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026010640 563021725 /nfs/dbraw/zinc/02/17/25/563021725.db2.gz VICZFKNTXNDQOA-NZQKXSOJSA-N -1 2 493.460 3.215 1 0 JGAFLM C[C@H](c1ccccc1)[C@H]([NH2+]C[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026657219 563032551 /nfs/dbraw/zinc/03/25/51/563032551.db2.gz CVTQKTZYWUYCJJ-DKLXNKCPSA-N -1 2 496.500 3.363 1 0 JGAFLM C[C@H](c1ccccc1)[C@H]([NH2+]C[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026657219 563032553 /nfs/dbraw/zinc/03/25/53/563032553.db2.gz CVTQKTZYWUYCJJ-DKLXNKCPSA-N -1 2 496.500 3.363 1 0 JGAFLM O=C([O-])[C@H]1C[NH+](CCC[P@](=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737340 563034535 /nfs/dbraw/zinc/03/45/35/563034535.db2.gz XYSDPRGSQBVBTL-HSZRJFAPSA-N -1 2 458.495 3.147 1 0 JGAFLM O=C([O-])[C@H]1C[NH+](CCC[P@@](=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737340 563034536 /nfs/dbraw/zinc/03/45/36/563034536.db2.gz XYSDPRGSQBVBTL-HSZRJFAPSA-N -1 2 458.495 3.147 1 0 JGAFLM O=C([O-])[C@H]1C[N@H+](CCCP(=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737340 563034537 /nfs/dbraw/zinc/03/45/37/563034537.db2.gz XYSDPRGSQBVBTL-HSZRJFAPSA-N -1 2 458.495 3.147 1 0 JGAFLM O=C([O-])[C@H]1C[N@@H+](CCCP(=O)([O-])O)CCN1CCC=C(c1ccccc1)c1ccccc1 ZINC000026737340 563034538 /nfs/dbraw/zinc/03/45/38/563034538.db2.gz XYSDPRGSQBVBTL-HSZRJFAPSA-N -1 2 458.495 3.147 1 0 JGAFLM O=[P@@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006419 563021621 /nfs/dbraw/zinc/02/16/21/563021621.db2.gz VICZFKNTXNDQOA-OFNKIYASSA-N -1 2 493.460 3.215 1 0 JGAFLM O=[P@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006419 563021622 /nfs/dbraw/zinc/02/16/22/563021622.db2.gz VICZFKNTXNDQOA-OFNKIYASSA-N -1 2 493.460 3.215 1 0 JGAFLM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]C[P@](=O)([O-])O ZINC000013805016 562995112 /nfs/dbraw/zinc/99/51/12/562995112.db2.gz HGHPDYKGLTVDPS-SFTDATJTSA-N -1 2 496.456 3.034 1 0 JGAFLM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]C[P@@](=O)([O-])O ZINC000013805016 562995114 /nfs/dbraw/zinc/99/51/14/562995114.db2.gz HGHPDYKGLTVDPS-SFTDATJTSA-N -1 2 496.456 3.034 1 0 JGAFLM O=[P@@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006425 563021609 /nfs/dbraw/zinc/02/16/09/563021609.db2.gz VICZFKNTXNDQOA-NFBKMPQASA-N -1 2 493.460 3.215 1 0 JGAFLM O=[P@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026006425 563021610 /nfs/dbraw/zinc/02/16/10/563021610.db2.gz VICZFKNTXNDQOA-NFBKMPQASA-N -1 2 493.460 3.215 1 0 JGAFLM CS(=O)(=O)Nn1c(Sc2ccccc2C(=O)[O-])nc2sc(-c3ccccc3)cc2c1=O ZINC000038515444 563134955 /nfs/dbraw/zinc/13/49/55/563134955.db2.gz CWSHIEMMFHSFMA-UHFFFAOYSA-N -1 2 473.557 3.478 1 0 JGAFLM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]C[P@](=O)([O-])O ZINC000027555278 563046424 /nfs/dbraw/zinc/04/64/24/563046424.db2.gz HGHPDYKGLTVDPS-LEWJYISDSA-N -1 2 496.456 3.034 1 0 JGAFLM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]C[P@@](=O)([O-])O ZINC000027555278 563046425 /nfs/dbraw/zinc/04/64/25/563046425.db2.gz HGHPDYKGLTVDPS-LEWJYISDSA-N -1 2 496.456 3.034 1 0 JGAFLM O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O[P@@](=O)([O-])O)c1 ZINC000006718131 562938158 /nfs/dbraw/zinc/93/81/58/562938158.db2.gz IEIFUEKLMPCTMH-PMACEKPBSA-N -1 2 451.362 3.174 1 0 JGAFLM O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O[P@](=O)([O-])O)c1 ZINC000006718131 562938159 /nfs/dbraw/zinc/93/81/59/562938159.db2.gz IEIFUEKLMPCTMH-PMACEKPBSA-N -1 2 451.362 3.174 1 0 JGAFLM O=[P@@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026010634 563021702 /nfs/dbraw/zinc/02/17/02/563021702.db2.gz VICZFKNTXNDQOA-REWPJTCUSA-N -1 2 493.460 3.215 1 0 JGAFLM O=[P@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026010634 563021703 /nfs/dbraw/zinc/02/17/03/563021703.db2.gz VICZFKNTXNDQOA-REWPJTCUSA-N -1 2 493.460 3.215 1 0 JGAFLM C[C@H]([NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-])[P@@](=O)([O-])O ZINC000026660455 563032743 /nfs/dbraw/zinc/03/27/43/563032743.db2.gz BNGVWMNLGADUIP-DKLXNKCPSA-N -1 2 496.500 3.190 1 0 JGAFLM C[C@H]([NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-])[P@](=O)([O-])O ZINC000026660455 563032744 /nfs/dbraw/zinc/03/27/44/563032744.db2.gz BNGVWMNLGADUIP-DKLXNKCPSA-N -1 2 496.500 3.190 1 0 JGAFLM CCC(c1c([O-])c(C(C)=O)c(O)c(C(C)=O)c1O)c1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O ZINC000045373104 563193931 /nfs/dbraw/zinc/19/39/31/563193931.db2.gz FIPKKWGUZOAROR-UHFFFAOYSA-N -1 2 460.435 3.273 1 0 JGAFLM