smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)c(S(=O)(=O)c2ccccc2)c1 ZINC000002260655 194158918 /nfs/dbraw/zinc/15/89/18/194158918.db2.gz ZBWBWFYKMWYFSN-UHFFFAOYSA-N -1 0 462.575 0.956 50 10 JCCARM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)nc(OC)n1 ZINC000003066996 194223675 /nfs/dbraw/zinc/22/36/75/194223675.db2.gz FUKOODDDPVUEHZ-UHFFFAOYSA-N -1 0 464.485 0.121 50 10 JCCARM NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)CC1 ZINC000003667877 194357390 /nfs/dbraw/zinc/35/73/90/194357390.db2.gz XOSVUNNASKSYSR-UKTHLTGXSA-N -1 0 473.536 0.682 50 10 JCCARM Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1 ZINC000003667880 194357367 /nfs/dbraw/zinc/35/73/67/194357367.db2.gz VITFWTMYLRPAER-RIYZIHGNSA-N -1 0 487.563 0.990 50 10 JCCARM CN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009009847 554863495 /nfs/dbraw/zinc/86/34/95/554863495.db2.gz MTIYNVHMTDAMHK-DKGMDFAASA-N -1 0 465.466 0.340 50 10 JCCARM CN1C(=O)[N-]C(=O)/C(=C/c2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009187345 554959952 /nfs/dbraw/zinc/95/99/52/554959952.db2.gz GUCOREMKAQLVMC-LMRWQKIVSA-N -1 0 499.911 0.993 50 10 JCCARM CN1C(=O)[N-]C(=O)/C(=C/c2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009187860 554960429 /nfs/dbraw/zinc/96/04/29/554960429.db2.gz GUCOREMKAQLVMC-HMVFGEFZSA-N -1 0 499.911 0.993 50 10 JCCARM CCN1C(=O)[N-]C(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009216180 554984261 /nfs/dbraw/zinc/98/42/61/554984261.db2.gz ZHTISWXFFSNQFM-JBXOJTMHSA-N -1 0 479.493 0.730 50 10 JCCARM CCN1C(=O)[N-]C(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009216181 554984213 /nfs/dbraw/zinc/98/42/13/554984213.db2.gz ZHTISWXFFSNQFM-HKBKRHGFSA-N -1 0 479.493 0.730 50 10 JCCARM CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009302800 555075881 /nfs/dbraw/zinc/07/58/81/555075881.db2.gz MGXUGRXBOGYBNK-VMEIHUARSA-N -1 0 494.508 0.642 50 10 JCCARM Cn1c2c([nH]c1=NNC=C1C(=O)[N-]C(=O)N(c3cccc4ccccc43)C1=O)n(C)c(=O)n(C)c2=O ZINC000009329295 555100257 /nfs/dbraw/zinc/10/02/57/555100257.db2.gz QBFOUODKJHEGKD-SDNWHVSQSA-N -1 0 488.464 0.207 50 10 JCCARM CN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009429305 555195878 /nfs/dbraw/zinc/19/58/78/555195878.db2.gz MTIYNVHMTDAMHK-HFQYIWAZSA-N -1 0 465.466 0.340 50 10 JCCARM CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009433844 555204460 /nfs/dbraw/zinc/20/44/60/555204460.db2.gz MGXUGRXBOGYBNK-OKACTXMXSA-N -1 0 494.508 0.642 50 10 JCCARM CN1C(=O)N(C)C(=O)C2(Cc3c(Cl)c(C=C4C(=O)[N-]C(=O)NC4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000009488731 555263838 /nfs/dbraw/zinc/26/38/38/555263838.db2.gz BVFVHMRHAKCFMW-CQSZACIVSA-N -1 0 485.884 0.651 50 10 JCCARM CN1C(=O)N(C)C(=O)C2(Cc3c(Cl)c(C=C4C(=O)[N-]C(=O)NC4=O)ccc3N3CCC[C@H]32)C1=O ZINC000009488734 555263872 /nfs/dbraw/zinc/26/38/72/555263872.db2.gz BVFVHMRHAKCFMW-AWEZNQCLSA-N -1 0 485.884 0.651 50 10 JCCARM O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000016732635 527590341 /nfs/dbraw/zinc/59/03/41/527590341.db2.gz RSMNZHZRTXTNLV-SQFISAMPSA-N -1 0 489.579 0.485 50 10 JCCARM NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)CC1 ZINC000016734233 526858766 /nfs/dbraw/zinc/85/87/66/526858766.db2.gz XOSVUNNASKSYSR-LCYFTJDESA-N -1 0 473.536 0.682 50 10 JCCARM Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1 ZINC000016735669 526252524 /nfs/dbraw/zinc/25/25/24/526252524.db2.gz VITFWTMYLRPAER-ZSOIEALJSA-N -1 0 487.563 0.990 50 10 JCCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(N3CCC(C(N)=O)CC3)nc12 ZINC000016736352 525454293 /nfs/dbraw/zinc/45/42/93/525454293.db2.gz UNQXGQBFTYJYSP-ZROIWOOFSA-N -1 0 487.563 0.990 50 10 JCCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000016741406 525454200 /nfs/dbraw/zinc/45/42/00/525454200.db2.gz NJNYUNMJFLRDRF-PTNGSMBKSA-N -1 0 489.579 0.403 50 10 JCCARM Cn1c2c([nH]c1=NNC=C1C(=O)[N-]C(=O)N(c3ccccc3F)C1=O)n(C)c(=O)n(C)c2=O ZINC000017181053 556235219 /nfs/dbraw/zinc/23/52/19/556235219.db2.gz SIZUBTLVYXCKOB-HJWRWDBZSA-N -1 0 456.394 0.034 50 10 JCCARM Cn1c2c([nH]c1=NNC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)n(C)c(=O)n(C)c2=O ZINC000017195643 556238011 /nfs/dbraw/zinc/23/80/11/556238011.db2.gz PQTDPBWCHNYHSX-FLIBITNWSA-N -1 0 472.849 0.548 50 10 JCCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000020025411 555603346 /nfs/dbraw/zinc/60/33/46/555603346.db2.gz HNDCDOPWUNCXNH-SDNWHVSQSA-N -1 0 470.267 0.680 50 10 JCCARM COc1cc(N2C(=O)C(=CNCCN3CCOCC3)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000020477129 522629089 /nfs/dbraw/zinc/62/90/89/522629089.db2.gz MZHYTQNQHMXIQQ-WYMLVPIESA-N -1 0 450.517 0.266 50 10 JCCARM Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(N3CCC(C(N)=O)CC3)nc12 ZINC000029747445 525454796 /nfs/dbraw/zinc/45/47/96/525454796.db2.gz UNQXGQBFTYJYSP-NTEUORMPSA-N -1 0 487.563 0.990 50 10 JCCARM Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000033162106 525455917 /nfs/dbraw/zinc/45/59/17/525455917.db2.gz NJNYUNMJFLRDRF-RVDMUPIBSA-N -1 0 489.579 0.403 50 10 JCCARM COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCN(S(=O)(=O)N(C)C)CC3)c2oc1=O ZINC000095472776 569723683 /nfs/dbraw/zinc/72/36/83/569723683.db2.gz PBQAGJKNPXSTOL-UHFFFAOYSA-N -1 0 453.517 0.447 50 10 JCCARM COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2oc1=O ZINC000095480450 569724764 /nfs/dbraw/zinc/72/47/64/569724764.db2.gz YAVBEELOLZAZCG-OAHLLOKOSA-N -1 0 464.540 0.827 50 10 JCCARM COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2oc1=O ZINC000095480451 569724755 /nfs/dbraw/zinc/72/47/55/569724755.db2.gz YAVBEELOLZAZCG-HNNXBMFYSA-N -1 0 464.540 0.827 50 10 JCCARM Cn1c2c([nH]c1=NNC=C1C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C1=O)n(C)c(=O)n(C)c2=O ZINC000097400208 569744974 /nfs/dbraw/zinc/74/49/74/569744974.db2.gz FXAYTKNDTXFTNA-DHZHZOJOSA-N -1 0 488.917 0.713 50 10 JCCARM