smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216857292 557157746 /nfs/dbraw/zinc/15/77/46/557157746.db2.gz UNQIGJHFONXAMI-UHFFFAOYSA-N 1 2 429.586 3.526 40 70 IHIBLO CC(C)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216870751 557160388 /nfs/dbraw/zinc/16/03/88/557160388.db2.gz JMRFUHBAEHRDHH-UHFFFAOYSA-N 1 2 435.977 3.652 40 70 IHIBLO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000216938282 557163865 /nfs/dbraw/zinc/16/38/65/557163865.db2.gz TYFQORZOPWJKDL-UHFFFAOYSA-N 1 2 431.377 3.784 40 70 IHIBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217462660 557169482 /nfs/dbraw/zinc/16/94/82/557169482.db2.gz YMMCMGWBBRTWFX-AKHDSKFASA-N 1 2 429.303 3.829 40 70 IHIBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217462660 557169486 /nfs/dbraw/zinc/16/94/86/557169486.db2.gz YMMCMGWBBRTWFX-AKHDSKFASA-N 1 2 429.303 3.829 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217576122 557171376 /nfs/dbraw/zinc/17/13/76/557171376.db2.gz TYBYAPIGYJYMEO-VYCZESIESA-N 1 2 447.293 3.968 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217576122 557171379 /nfs/dbraw/zinc/17/13/79/557171379.db2.gz TYBYAPIGYJYMEO-VYCZESIESA-N 1 2 447.293 3.968 40 70 IHIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1c(C)cccc1C(C)C ZINC000216863249 557158906 /nfs/dbraw/zinc/15/89/06/557158906.db2.gz GORAZCVQOKHENF-UHFFFAOYSA-N 1 2 429.586 3.615 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217584059 557171751 /nfs/dbraw/zinc/17/17/51/557171751.db2.gz GILKAXPPISVCGK-YRXWBPOGSA-N 1 2 446.400 3.680 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217584059 557171754 /nfs/dbraw/zinc/17/17/54/557171754.db2.gz GILKAXPPISVCGK-YRXWBPOGSA-N 1 2 446.400 3.680 40 70 IHIBLO Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857153 557157797 /nfs/dbraw/zinc/15/77/97/557157797.db2.gz BJTSVYBVXPKOFG-UHFFFAOYSA-N 1 2 429.586 3.615 40 70 IHIBLO CC(C)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216869341 557159988 /nfs/dbraw/zinc/15/99/88/557159988.db2.gz NXYBLYCHZZBNJB-UHFFFAOYSA-N 1 2 435.977 3.652 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217583985 557171812 /nfs/dbraw/zinc/17/18/12/557171812.db2.gz GILKAXPPISVCGK-AKHDSKFASA-N 1 2 446.400 3.680 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217583985 557171816 /nfs/dbraw/zinc/17/18/16/557171816.db2.gz GILKAXPPISVCGK-AKHDSKFASA-N 1 2 446.400 3.680 40 70 IHIBLO O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217462730 557169355 /nfs/dbraw/zinc/16/93/55/557169355.db2.gz YMMCMGWBBRTWFX-YRXWBPOGSA-N 1 2 429.303 3.829 40 70 IHIBLO O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217462730 557169358 /nfs/dbraw/zinc/16/93/58/557169358.db2.gz YMMCMGWBBRTWFX-YRXWBPOGSA-N 1 2 429.303 3.829 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217576210 557171347 /nfs/dbraw/zinc/17/13/47/557171347.db2.gz TYBYAPIGYJYMEO-NWGLXNPWSA-N 1 2 447.293 3.968 40 70 IHIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217576210 557171353 /nfs/dbraw/zinc/17/13/53/557171353.db2.gz TYBYAPIGYJYMEO-NWGLXNPWSA-N 1 2 447.293 3.968 40 70 IHIBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000217748961 557173654 /nfs/dbraw/zinc/17/36/54/557173654.db2.gz XVVLECVLYLGIIY-WPWBMXPQSA-N 1 2 431.467 3.605 40 70 IHIBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(F)cc2)C[N@H+]1C ZINC000217748961 557173657 /nfs/dbraw/zinc/17/36/57/557173657.db2.gz XVVLECVLYLGIIY-WPWBMXPQSA-N 1 2 431.467 3.605 40 70 IHIBLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000217593262 557171776 /nfs/dbraw/zinc/17/17/76/557171776.db2.gz FLDJJCYEBBLJOE-YDZRNGNQSA-N 1 2 428.410 3.541 40 70 IHIBLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000217593262 557171781 /nfs/dbraw/zinc/17/17/81/557171781.db2.gz FLDJJCYEBBLJOE-YDZRNGNQSA-N 1 2 428.410 3.541 40 70 IHIBLO CCCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216863396 557158961 /nfs/dbraw/zinc/15/89/61/557158961.db2.gz KKAZDONDOOTVSG-UHFFFAOYSA-N 1 2 429.586 3.526 40 70 IHIBLO CC(C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216877745 557160814 /nfs/dbraw/zinc/16/08/14/557160814.db2.gz AGVXXUFWEKTMNU-UHFFFAOYSA-N 1 2 435.977 3.652 40 70 IHIBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000217730737 557173665 /nfs/dbraw/zinc/17/36/65/557173665.db2.gz BSHKNDBQZWNVTK-MOADCYBESA-N 1 2 431.467 3.605 40 70 IHIBLO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2ccc(F)cc2)C[N@H+]1C ZINC000217730737 557173668 /nfs/dbraw/zinc/17/36/68/557173668.db2.gz BSHKNDBQZWNVTK-MOADCYBESA-N 1 2 431.467 3.605 40 70 IHIBLO CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000216875083 557160549 /nfs/dbraw/zinc/16/05/49/557160549.db2.gz CSOOUMKVNRRCCU-UHFFFAOYSA-N 1 2 435.977 3.652 40 70 IHIBLO