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-])Cc1cccc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c1 ZINC000753018474 577780166 /nfs/dbraw/zinc/78/01/66/577780166.db2.gz WYFFJJOKEPWZDT-UHFFFAOYSA-N -2 0 343.307 2.098 10 10 EECERL Cc1cc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cnc1Cl ZINC000776434650 577459860 /nfs/dbraw/zinc/45/98/60/577459860.db2.gz IECOORNDWIKXIU-UHFFFAOYSA-N -2 0 342.760 2.248 10 10 EECERL O=C([O-])c1c(F)cccc1NS(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753017018 577780183 /nfs/dbraw/zinc/78/01/83/577780183.db2.gz RTRCUPVJRFKYPU-UHFFFAOYSA-N -2 0 347.270 2.309 10 10 EECERL Cc1c(NS(=O)(=O)c2cc(F)cc(F)c2[O-])cccc1C(=O)[O-] ZINC000753019927 577780268 /nfs/dbraw/zinc/78/02/68/577780268.db2.gz ZOIMBIJTHHJTCS-UHFFFAOYSA-N -2 0 343.307 2.478 10 10 EECERL O=C([O-])c1cc2cc(O)c(O)cc2c(-c2ccc(C(=O)[O-])oc2=O)c1 ZINC000014692215 462930960 /nfs/dbraw/zinc/93/09/60/462930960.db2.gz IGGWJZYKGXVCQF-UHFFFAOYSA-N -2 0 342.259 2.268 10 10 EECERL COc1ccsc1S(=O)(=O)[N-]c1ccc([O-])c([N+](=O)[O-])c1 ZINC000775288535 577434255 /nfs/dbraw/zinc/43/42/55/577434255.db2.gz PJOKWYJFASJHTI-UHFFFAOYSA-N -2 0 330.343 2.171 10 10 EECERL O=[N+]([O-])c1cc(NS(=O)(=O)c2cccc(Cl)c2[O-])ccc1[O-] ZINC000821198216 786632805 /nfs/dbraw/zinc/63/28/05/786632805.db2.gz LINODUWIRBHBOC-UHFFFAOYSA-N -2 0 344.732 2.460 10 10 EECERL O=C([O-])c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(Cl)c1 ZINC000783705687 1187067917 /nfs/dbraw/zinc/06/79/17/1187067917.db2.gz BJGGARBAKYZRMD-MDWZMJQESA-N -2 0 342.738 2.500 10 10 EECERL O=C([O-])c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Cl)c1 ZINC000783705686 1187068048 /nfs/dbraw/zinc/06/80/48/1187068048.db2.gz BJGGARBAKYZRMD-JYRVWZFOSA-N -2 0 342.738 2.500 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2F)ccc1[O-] ZINC000133762203 1202237739 /nfs/dbraw/zinc/23/77/39/1202237739.db2.gz SXPNNXRSSDOQQG-UHFFFAOYSA-N -2 0 330.268 2.379 10 10 EECERL Cc1cnc(N)c(S(=O)(=O)Nc2cc(Cl)c([O-])cc2F)c1 ZINC000808114458 812461994 /nfs/dbraw/zinc/46/19/94/812461994.db2.gz ZELBOKGYNNCZBT-UHFFFAOYSA-N -2 0 331.756 2.271 10 10 EECERL Cc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c(C(=O)[O-])c1 ZINC000753015530 577780188 /nfs/dbraw/zinc/78/01/88/577780188.db2.gz NNGIDDYUDYOQNL-UHFFFAOYSA-N -2 0 343.307 2.478 10 10 EECERL Cc1[nH]nc(C(F)F)c1[N-]S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000821197695 786632777 /nfs/dbraw/zinc/63/27/77/786632777.db2.gz GURPPBFAOPEXOA-UHFFFAOYSA-N -2 0 339.270 2.440 10 10 EECERL O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000013464061 683790418 /nfs/dbraw/zinc/79/04/18/683790418.db2.gz IJBOBIJVSHZGAI-UHFFFAOYSA-N -2 0 329.280 2.169 10 10 EECERL O=C([O-])c1cc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])ccc1F ZINC000753016289 577780199 /nfs/dbraw/zinc/78/01/99/577780199.db2.gz HBFWXIAQIKSSHG-UHFFFAOYSA-N -2 0 347.270 2.309 10 10 EECERL O=C([O-])c1ccc(F)c(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c1 ZINC000821139836 786617118 /nfs/dbraw/zinc/61/71/18/786617118.db2.gz HIIHNOQNGGUPNG-UHFFFAOYSA-N -2 0 347.270 2.309 10 10 EECERL Cc1nc(C)c(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000187045183 788424215 /nfs/dbraw/zinc/42/42/15/788424215.db2.gz HELVVFYMFAYTOL-UHFFFAOYSA-N -2 0 329.359 2.175 10 10 EECERL Cc1nc(S(=O)(=O)[N-]c2ccc(O)c(COC(C)C)c2)c[nH]1 ZINC000290513206 464122025 /nfs/dbraw/zinc/12/20/25/464122025.db2.gz LWMXUOPRIBZRFZ-UHFFFAOYSA-N -2 0 325.390 2.150 10 10 EECERL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)c(F)c1 ZINC000790402084 808694458 /nfs/dbraw/zinc/69/44/58/808694458.db2.gz BXWFITJNXOATEG-UHFFFAOYSA-N -2 0 342.304 2.249 10 10 EECERL Cc1cc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cnc1Cl ZINC000133736131 675120306 /nfs/dbraw/zinc/12/03/06/675120306.db2.gz CTBUPYBWAVUCKC-UHFFFAOYSA-N -2 0 343.748 2.458 10 10 EECERL O=C([O-])Cc1c(O)c2c(c([O-])c1Cl)C(=O)c1ccccc1C2=O ZINC000004256494 304088063 /nfs/dbraw/zinc/08/80/63/304088063.db2.gz PCJXEPCKOQUNPX-UHFFFAOYSA-N -2 0 332.695 2.154 10 10 EECERL Cc1nc(Cl)ccc1S(=O)(=O)[N-]c1ccc([O-])c([N+](=O)[O-])c1 ZINC000808106504 812460098 /nfs/dbraw/zinc/46/00/98/812460098.db2.gz CHPAVMFYLAZKCM-UHFFFAOYSA-N -2 0 343.748 2.458 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cncc(Cl)c2)ccc1[O-] ZINC000775289698 577434243 /nfs/dbraw/zinc/43/42/43/577434243.db2.gz ZZNVOEJPMJMOKS-UHFFFAOYSA-N -2 0 329.721 2.150 10 10 EECERL COC(=O)c1sccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753018296 577780161 /nfs/dbraw/zinc/78/01/61/577780161.db2.gz LSIDHXKQOQCIJJ-UHFFFAOYSA-N -2 0 349.336 2.319 10 10 EECERL CCc1ncc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000775286294 577434097 /nfs/dbraw/zinc/43/40/97/577434097.db2.gz MNZFNBUJXAVVLM-UHFFFAOYSA-N -2 0 329.359 2.120 10 10 EECERL CC(C)Cn1cc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])cn1 ZINC000753014015 577780047 /nfs/dbraw/zinc/78/00/47/577780047.db2.gz DCZBODOYIXIOQQ-UHFFFAOYSA-N -2 0 331.344 2.324 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cnc(Cl)c(F)c2)ccc1[O-] ZINC000761975369 577692598 /nfs/dbraw/zinc/69/25/98/577692598.db2.gz GGRQUFCXYQMIKG-UHFFFAOYSA-N -2 0 347.711 2.289 10 10 EECERL O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])c1 ZINC000753021676 577780276 /nfs/dbraw/zinc/78/02/76/577780276.db2.gz XLHQNNURHKRMEC-UHFFFAOYSA-N -2 0 330.268 2.379 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2F)ccc1[O-] ZINC000133750939 1202235234 /nfs/dbraw/zinc/23/52/34/1202235234.db2.gz VQHWYEZJIAPFIV-UHFFFAOYSA-N -2 0 330.268 2.379 10 10 EECERL COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753015852 577780152 /nfs/dbraw/zinc/78/01/52/577780152.db2.gz GZABUZDQSDPNDL-UHFFFAOYSA-N -2 0 343.307 2.258 10 10 EECERL COc1cc([N-]S(=O)(=O)c2cc(C)c(C(=O)[O-])s2)ccc1O ZINC000797820463 1304845322 /nfs/dbraw/zinc/84/53/22/1304845322.db2.gz YUXXCBFULZIGPO-UHFFFAOYSA-N -2 0 343.382 2.270 10 10 EECERL O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753016170 576611692 /nfs/dbraw/zinc/61/16/92/576611692.db2.gz GQBDUCDEEIXDQJ-UHFFFAOYSA-N -2 0 347.270 2.309 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2c(F)cccc2F)ccc1[O-] ZINC000133757166 1202235608 /nfs/dbraw/zinc/23/56/08/1202235608.db2.gz ZVTFPSLNSCJCOO-UHFFFAOYSA-N -2 0 330.268 2.379 10 10 EECERL Cc1cccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c1F ZINC000313235279 686801417 /nfs/dbraw/zinc/80/14/17/686801417.db2.gz IHCFPZIYAAUYCM-UHFFFAOYSA-N -2 0 325.317 2.339 10 10 EECERL CN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000821197562 786633273 /nfs/dbraw/zinc/63/32/73/786633273.db2.gz DJRUVJCFCONLIC-UHFFFAOYSA-N -2 0 343.307 2.194 10 10 EECERL O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000776433339 577459799 /nfs/dbraw/zinc/45/97/99/577459799.db2.gz QRTONRFHUWHFDR-UHFFFAOYSA-N -2 0 347.270 2.309 10 10 EECERL CCOc1ncccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000821157298 786637785 /nfs/dbraw/zinc/63/77/85/786637785.db2.gz GZBPGOKFIZEHRF-UHFFFAOYSA-N -2 0 330.312 2.265 10 10 EECERL COc1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])c(OC)c1 ZINC000753014672 577780110 /nfs/dbraw/zinc/78/01/10/577780110.db2.gz CIRXAEKPBDFFDJ-UHFFFAOYSA-N -2 0 345.323 2.488 10 10 EECERL O=C([O-])C1(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])CCOCC1 ZINC000911745782 787683719 /nfs/dbraw/zinc/68/37/19/787683719.db2.gz UTVHVBRJCKJNCV-UHFFFAOYSA-N -2 0 348.182 2.197 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])ccc1[O-] ZINC000821197466 786632736 /nfs/dbraw/zinc/63/27/36/786632736.db2.gz BHDGPVZVFLYVIJ-UHFFFAOYSA-N -3 0 346.267 2.085 10 10 EECERL Cc1ccc(-c2n[nH]c(=O)[n-]2)cc1NC(=O)c1cccc(O)c1O ZINC001448219482 1104201152 /nfs/dbraw/zinc/20/11/52/1104201152.db2.gz NUZIBOCAYDPCAC-UHFFFAOYSA-N -2 0 326.312 2.149 10 10 EECERL Cc1cc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])ccc1C(=O)[O-] ZINC000753018286 577780169 /nfs/dbraw/zinc/78/01/69/577780169.db2.gz VFDBZSVOGQGSJF-UHFFFAOYSA-N -2 0 343.307 2.478 10 10 EECERL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)ccc1[O-] ZINC000133760294 1202235515 /nfs/dbraw/zinc/23/55/15/1202235515.db2.gz FMCAOWSPKJUOHB-UHFFFAOYSA-N -2 0 330.268 2.379 10 10 EECERL O=C([O-])c1cccc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c1 ZINC000753023036 577780346 /nfs/dbraw/zinc/78/03/46/577780346.db2.gz ZSMQTXALJGHYSU-UHFFFAOYSA-N -2 0 329.280 2.169 10 10 EECERL