smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H]1CCCN(Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345436 526322903 /nfs/dbraw/zinc/32/29/03/526322903.db2.gz USRQBMHRFMNTDC-HNNXBMFYSA-N -1 1 447.417 3.525 10 0 IHAEMM O=S(=O)([N-]c1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)OCCO2 ZINC000006529218 562947046 /nfs/dbraw/zinc/94/70/46/562947046.db2.gz ANNOXMPVMJABQL-UHFFFAOYSA-N -1 1 425.491 3.930 10 0 IHAEMM CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(=O)[O-])CC1)c1ccccc1S2 ZINC000044136496 556666122 /nfs/dbraw/zinc/66/61/22/556666122.db2.gz PWQSSAWBTAKELO-UHFFFAOYSA-N -1 1 446.594 3.880 10 0 in-vitro IHAEMM O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345341 526272590 /nfs/dbraw/zinc/27/25/90/526272590.db2.gz NBGJTWVVPSYQSR-OAHLLOKOSA-N -1 1 431.418 3.645 10 0 IHAEMM CCS(=O)(=O)[N-]c1ccccc1-c1nc(CNC(=O)c2cc(C)cc(C)c2)c(C)o1 ZINC000012099006 521685618 /nfs/dbraw/zinc/68/56/18/521685618.db2.gz MYYNQLJVBFPHME-UHFFFAOYSA-N -1 1 427.526 3.958 10 0 IHAEMM O=C([O-])C1CCN(Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)CC1 ZINC000057345370 527565674 /nfs/dbraw/zinc/56/56/74/527565674.db2.gz ZTOQNKXNYDEAFL-UHFFFAOYSA-N -1 1 431.418 3.645 10 0 IHAEMM Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc3c(c(=O)[n-]2)CCC3)n1 ZINC000009660404 562974851 /nfs/dbraw/zinc/97/48/51/562974851.db2.gz ZMUZYZCTAFGXHX-UHFFFAOYSA-N -1 1 437.931 3.857 10 0 IHAEMM Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)[N-]c2cc(F)ccc2F)c(C)n1C ZINC000021155789 525568586 /nfs/dbraw/zinc/56/85/86/525568586.db2.gz BEKNFYYEVCMRHF-UHFFFAOYSA-N -1 1 425.501 3.593 10 0 IHAEMM O=C([O-])C1CCN(Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345332 527565747 /nfs/dbraw/zinc/56/57/47/527565747.db2.gz JFGJKNVYKOKHNS-UHFFFAOYSA-N -1 1 431.418 3.645 10 0 IHAEMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCC4)CC3)cc2)cc1 ZINC000033274574 556558815 /nfs/dbraw/zinc/55/88/15/556558815.db2.gz DOGBEJMZODABSN-UHFFFAOYSA-N -1 1 441.553 3.536 10 0 IHAEMM O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345376 526272810 /nfs/dbraw/zinc/27/28/10/526272810.db2.gz ABAIMDROAOOJOQ-OAHLLOKOSA-N -1 1 431.418 3.645 10 0 IHAEMM CCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1[O-] ZINC000008686240 562962704 /nfs/dbraw/zinc/96/27/04/562962704.db2.gz DBQMZRCDKVUDNS-PTNGSMBKSA-N -1 1 427.888 3.720 10 0 IHAEMM O=C([O-])[C@H]1CCCN(Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345336 526322829 /nfs/dbraw/zinc/32/28/29/526322829.db2.gz NBGJTWVVPSYQSR-HNNXBMFYSA-N -1 1 431.418 3.645 10 0 IHAEMM O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345404 526273186 /nfs/dbraw/zinc/27/31/86/526273186.db2.gz JNOHLLOGQBDVDK-OAHLLOKOSA-N -1 1 447.417 3.525 10 0 IHAEMM CN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000035397362 523355115 /nfs/dbraw/zinc/35/51/15/523355115.db2.gz HHYPOIKFFWGZIW-UHFFFAOYSA-N -1 1 431.901 3.870 10 0 IHAEMM O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345441 526272420 /nfs/dbraw/zinc/27/24/20/526272420.db2.gz USRQBMHRFMNTDC-OAHLLOKOSA-N -1 1 447.417 3.525 10 0 IHAEMM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1CCCN1CCc2ccccc2C1 ZINC000073660734 527623007 /nfs/dbraw/zinc/62/30/07/527623007.db2.gz JBUQHJUKOKHMLL-UHFFFAOYSA-N -1 1 443.956 3.675 10 0 IHAEMM Cc1nnc2ccc(-c3cccc([N-]S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)nn12 ZINC000012237564 526411318 /nfs/dbraw/zinc/41/13/18/526411318.db2.gz WWHQVQDQGZNDHR-UHFFFAOYSA-N -1 1 433.415 3.919 10 0 IHAEMM Cc1oc(C[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)nc1C(=O)N1CCC(C)CC1 ZINC000065293847 556707379 /nfs/dbraw/zinc/70/73/79/556707379.db2.gz OAHHJUOHFKNCKB-UHFFFAOYSA-N -1 1 446.356 3.640 10 0 IHAEMM CCOc1ccc2nc(N3CCC(C)CC3)c(C=C3C(=O)[N-]C(=S)N3C(C)=O)cc2c1 ZINC000002589540 535442122 /nfs/dbraw/zinc/44/21/22/535442122.db2.gz QBWOXTDFPNKZDG-DEDYPNTBSA-N -1 1 438.553 3.885 10 0 IHAEMM CC(=O)Nc1cnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000064978582 569077966 /nfs/dbraw/zinc/07/79/66/569077966.db2.gz OARNIHRUGVYQIO-UHFFFAOYSA-N -1 1 430.508 3.650 10 0 IHAEMM O=C([O-])[C@H]1CCCN(Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345373 526322597 /nfs/dbraw/zinc/32/25/97/526322597.db2.gz ABAIMDROAOOJOQ-HNNXBMFYSA-N -1 1 431.418 3.645 10 0 IHAEMM O=C([O-])C1CCN(Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345398 527565794 /nfs/dbraw/zinc/56/57/94/527565794.db2.gz NFCQTNVUWCOBIL-UHFFFAOYSA-N -1 1 447.417 3.525 10 0 IHAEMM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2)n1 ZINC000073295863 563172070 /nfs/dbraw/zinc/17/20/70/563172070.db2.gz HVJIRUFTZGFRCV-UHFFFAOYSA-N -1 1 432.889 3.506 10 0 IHAEMM O=C([O-])[C@H]1CCCN(Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345400 526322348 /nfs/dbraw/zinc/32/23/48/526322348.db2.gz JNOHLLOGQBDVDK-HNNXBMFYSA-N -1 1 447.417 3.525 10 0 IHAEMM O=C([O-])C1CCN(Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)CC1 ZINC000057345433 527565818 /nfs/dbraw/zinc/56/58/18/527565818.db2.gz CURHADOTKJRLRA-UHFFFAOYSA-N -1 1 447.417 3.525 10 0 IHAEMM O=C([O-])c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000032971192 569584458 /nfs/dbraw/zinc/58/44/58/569584458.db2.gz MRFJFKUJXQOTFA-UHFFFAOYSA-N -1 1 443.569 3.640 10 0 IHAEMM