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-])CCCOc1ccc(S(=O)(=O)[N-]c2ccc(Oc3cccc(F)c3)nc2)cc1F ZINC001318118677 1066909354 /nfs/dbraw/zinc/90/93/54/1066909354.db2.gz XODYFTJIZIQIFJ-UHFFFAOYSA-N -2 0 464.446 4.197 20 0 JIADRL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Nc2nc3ccccc3s2)c1 ZINC000511187166 1068191323 /nfs/dbraw/zinc/19/13/23/1068191323.db2.gz AVSWZKBFWYGNAA-UHFFFAOYSA-N -2 0 469.544 4.476 20 0 JIADRL O=C([O-])c1cc(Br)cc(S(=O)(=O)[N-]c2ccc(Oc3cccc(F)c3)nc2)c1F ZINC001318245928 1066981538 /nfs/dbraw/zinc/98/15/38/1066981538.db2.gz RUYTYAFDPQHVHU-UHFFFAOYSA-N -2 0 485.262 4.414 20 0 JIADRL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Oc3cccc(F)c3)nc2)ccc1Br ZINC001321783265 1067210307 /nfs/dbraw/zinc/21/03/07/1067210307.db2.gz KEOSQVYTOSNEFQ-UHFFFAOYSA-N -2 0 467.272 4.275 20 0 JIADRL Cc1cccc(Cl)c1NC(=S)Nc1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-] ZINC001200196127 1067830645 /nfs/dbraw/zinc/83/06/45/1067830645.db2.gz LUSVMZPCLRVKRS-UHFFFAOYSA-N -2 0 486.980 4.104 20 0 JIADRL O=S(=O)([O-])c1cc(O)c([N-]S(=O)(=O)c2ccc(Cl)c3ccccc32)c2ccccc21 ZINC001200133226 1067721568 /nfs/dbraw/zinc/72/15/68/1067721568.db2.gz XNPKABNQPSGTLW-UHFFFAOYSA-N -2 0 463.920 4.400 20 0 JIADRL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2OC)cc1 ZINC001319160328 1067068695 /nfs/dbraw/zinc/06/86/95/1067068695.db2.gz GOLBKGRAJLEWOJ-LEWJYISDSA-N -2 0 486.590 4.444 20 0 JIADRL COc1ccc(Br)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1Cl ZINC001327152855 1066311821 /nfs/dbraw/zinc/31/18/21/1066311821.db2.gz JGEMPBAQZIPRKB-UHFFFAOYSA-N -2 0 455.113 4.264 20 0 JIADRL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2OC)cc1 ZINC001319160329 1067068525 /nfs/dbraw/zinc/06/85/25/1067068525.db2.gz GOLBKGRAJLEWOJ-NHCUHLMSSA-N -2 0 486.590 4.444 20 0 JIADRL O=S(=O)([O-])c1cccc2c1cc(NC(=S)Nc1cccc3ccccc31)cc2S(=O)(=O)[O-] ZINC001200102301 1067619756 /nfs/dbraw/zinc/61/97/56/1067619756.db2.gz BGCYPFQGQLFLGJ-UHFFFAOYSA-N -2 0 488.568 4.295 20 0 JIADRL CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1c(C)cc(C)cc1S(=O)(=O)[O-] ZINC001200310448 1068043641 /nfs/dbraw/zinc/04/36/41/1068043641.db2.gz MSWLJCUFTVXXJO-UHFFFAOYSA-N -2 0 455.598 4.437 20 0 JIADRL O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1ccc(Br)cc1[O-] ZINC001322537188 1067301882 /nfs/dbraw/zinc/30/18/82/1067301882.db2.gz TUTQLAAYWQGHES-UHFFFAOYSA-N -2 0 465.169 4.176 20 0 JIADRL O=S(=O)([O-])c1cc2cc(NC(=S)Nc3cccc4ccccc43)ccc2c(S(=O)(=O)[O-])c1 ZINC001200104959 1067626780 /nfs/dbraw/zinc/62/67/80/1067626780.db2.gz XVXVTGINSJACFY-UHFFFAOYSA-N -2 0 488.568 4.295 20 0 JIADRL O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC001317736109 1066656184 /nfs/dbraw/zinc/65/61/84/1066656184.db2.gz NUHABKUSLYRNRX-HZPDHXFCSA-N -2 0 486.443 4.251 20 0 JIADRL CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1S(=O)(=O)[O-] ZINC001200297858 1068014642 /nfs/dbraw/zinc/01/46/42/1068014642.db2.gz DXVSWYNCSLDPAR-UHFFFAOYSA-N -2 0 461.989 4.474 20 0 JIADRL O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC001317736110 1066656155 /nfs/dbraw/zinc/65/61/55/1066656155.db2.gz NUHABKUSLYRNRX-JKSUJKDBSA-N -2 0 486.443 4.251 20 0 JIADRL Cc1cccc(Cl)c1NC(=S)Nc1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC001200197033 1067831189 /nfs/dbraw/zinc/83/11/89/1067831189.db2.gz WSBSTYGPUXBDFL-UHFFFAOYSA-N -2 0 486.980 4.104 20 0 JIADRL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2OC)cc1 ZINC001319160331 1067068751 /nfs/dbraw/zinc/06/87/51/1067068751.db2.gz GOLBKGRAJLEWOJ-SFTDATJTSA-N -2 0 486.590 4.444 20 0 JIADRL CCCCc1ccc(NC(=S)Nc2ccc3c(c2)cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc1 ZINC001200384577 1068343496 /nfs/dbraw/zinc/34/34/96/1068343496.db2.gz IRGNGCVWQKBGSQ-UHFFFAOYSA-N -2 0 494.616 4.485 20 0 JIADRL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2OC)cc1 ZINC001319160330 1067068474 /nfs/dbraw/zinc/06/84/74/1067068474.db2.gz GOLBKGRAJLEWOJ-RTWAWAEBSA-N -2 0 486.590 4.444 20 0 JIADRL Cc1ccc(NC(=S)Nc2ccc3c(c2)cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c(Cl)c1 ZINC001200335848 1068115170 /nfs/dbraw/zinc/11/51/70/1068115170.db2.gz AVFLVUDFFLEONS-UHFFFAOYSA-N -2 0 486.980 4.104 20 0 JIADRL O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC001317736094 1066655417 /nfs/dbraw/zinc/65/54/17/1066655417.db2.gz NUHABKUSLYRNRX-CVEARBPZSA-N -2 0 486.443 4.251 20 0 JIADRL O=C([O-])c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(Oc3cccc(F)c3)nc2)c1 ZINC001317917631 1066785958 /nfs/dbraw/zinc/78/59/58/1066785958.db2.gz SLANRCBPAHPULH-UHFFFAOYSA-N -2 0 467.272 4.275 20 0 JIADRL CCCCc1ccc(NC(=S)Nc2cc3c(cccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1 ZINC001200385345 1068346080 /nfs/dbraw/zinc/34/60/80/1068346080.db2.gz ZQQJPALTLLKGNP-UHFFFAOYSA-N -2 0 494.616 4.485 20 0 JIADRL Cc1ccc(NC(=S)Nc2cc3c(cccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(Cl)c1 ZINC001200337066 1068127633 /nfs/dbraw/zinc/12/76/33/1068127633.db2.gz YKBOLFGLAGHZSA-UHFFFAOYSA-N -2 0 486.980 4.104 20 0 JIADRL O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC001317736099 1066655376 /nfs/dbraw/zinc/65/53/76/1066655376.db2.gz NUHABKUSLYRNRX-HOTGVXAUSA-N -2 0 486.443 4.251 20 0 JIADRL