smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000766047395 680864238 /nfs/dbraw/zinc/86/42/38/680864238.db2.gz HHGCWPPCPSJEBT-UHFFFAOYSA-N -1 2 353.327 2.233 20 10 FECDLM Cc1cc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc(C(=O)[O-])c1C ZINC000775289083 681293060 /nfs/dbraw/zinc/29/30/60/681293060.db2.gz PZCNUNPNSKOXTM-UHFFFAOYSA-N -1 2 366.351 2.416 20 10 FECDLM COc1cc(NS(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)ccc1O ZINC000797819996 683276200 /nfs/dbraw/zinc/27/62/00/683276200.db2.gz AJLJSSKSMGSQPH-UHFFFAOYSA-N -1 2 355.343 2.347 20 10 FECDLM COc1c(O)c(C[N@@H+]2C[C@H](C)O[C@]3(CCO[C@H]3C)C2)ccc1[N+](=O)[O-] ZINC000365683304 555639769 /nfs/dbraw/zinc/63/97/69/555639769.db2.gz YCUVOBYVDWSFQL-NVGCLXPQSA-N -1 2 352.387 2.077 20 10 FECDLM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1O ZINC000324227153 673045342 /nfs/dbraw/zinc/04/53/42/673045342.db2.gz XBSLORREHNCTRK-UHFFFAOYSA-N -1 2 372.742 2.453 20 10 FECDLM Cc1cc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)ccc1[N+](=O)[O-] ZINC000775287966 681293033 /nfs/dbraw/zinc/29/30/33/681293033.db2.gz GRZSLGUSOCGQNB-UHFFFAOYSA-N -1 2 353.312 2.318 20 10 FECDLM CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H]2C(=O)N2CCSCC2)c1O ZINC000371886154 557319709 /nfs/dbraw/zinc/31/97/09/557319709.db2.gz PJRSQILLFTWGEH-MRXNPFEDSA-N -1 2 366.458 2.274 20 10 FECDLM COc1cc(C)c(NS(=O)(=O)c2cccc3nonc32)c(C(=O)[O-])c1 ZINC000758944207 680616793 /nfs/dbraw/zinc/61/67/93/680616793.db2.gz FRBBCYPKOUVRPS-UHFFFAOYSA-N -1 2 363.351 2.039 20 10 FECDLM Cc1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(C)c1C(=O)[O-] ZINC000775288067 681292953 /nfs/dbraw/zinc/29/29/53/681292953.db2.gz IXLCHUWMLAYCBU-UHFFFAOYSA-N -1 2 366.351 2.416 20 10 FECDLM COCc1ccc(OC)c(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000795349012 683042731 /nfs/dbraw/zinc/04/27/31/683042731.db2.gz RUJCDBQNYFRKGP-UHFFFAOYSA-N -1 2 368.367 2.256 20 10 FECDLM C[N@@H+]1CCC[C@@H](N2CC[NH+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CC2)C1 ZINC000378357792 558537796 /nfs/dbraw/zinc/53/77/96/558537796.db2.gz XGTMUGRAENQRCS-OAHLLOKOSA-N -1 2 368.865 2.166 20 10 FECDLM O=C([O-])c1cc(NS(=O)(=O)c2c(Cl)nc3ccccn32)ccc1O ZINC000757657125 680530806 /nfs/dbraw/zinc/53/08/06/680530806.db2.gz RUIKGBPFRRJADD-UHFFFAOYSA-N -1 2 367.770 2.192 20 10 FECDLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1C ZINC000775289670 681293346 /nfs/dbraw/zinc/29/33/46/681293346.db2.gz YJQUPDSVHGXJQS-UHFFFAOYSA-N -1 2 366.351 2.416 20 10 FECDLM Cc1cc(C(=O)[O-])c(NS(=O)(=O)c2cccc3nonc32)cc1F ZINC000776581074 681410292 /nfs/dbraw/zinc/41/02/92/681410292.db2.gz CLMYFUJMTCXSJH-UHFFFAOYSA-N -1 2 351.315 2.169 20 10 FECDLM CC(=O)c1cc(Cl)cc(C[NH+]2CCC(c3nc(=O)[nH][nH]3)CC2)c1O ZINC000289576002 552343682 /nfs/dbraw/zinc/34/36/82/552343682.db2.gz YVAUKCSWNOMBAH-UHFFFAOYSA-N -1 2 350.806 2.039 20 10 FECDLM O=C([O-])C[C@H]1C[N@H+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CCO1 ZINC000833219858 601375833 /nfs/dbraw/zinc/37/58/33/601375833.db2.gz JXTOJIGXNJZOIT-AWEZNQCLSA-N -1 2 371.389 2.004 20 10 FECDLM O=C([O-])C[C@H]1C[N@@H+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CCO1 ZINC000833219858 601375835 /nfs/dbraw/zinc/37/58/35/601375835.db2.gz JXTOJIGXNJZOIT-AWEZNQCLSA-N -1 2 371.389 2.004 20 10 FECDLM C[C@H](NC(=O)[O-])c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000825448685 604752247 /nfs/dbraw/zinc/75/22/47/604752247.db2.gz HMGMRBKOHJVACX-VIFPVBQESA-N -1 2 362.367 2.352 20 10 FECDLM O=S(=O)([N-]c1ccc(O)c(Cl)c1)c1ccccc1-c1nn[nH]n1 ZINC000826493029 609156536 /nfs/dbraw/zinc/15/65/36/609156536.db2.gz PHJPHTMVNBSCGZ-UHFFFAOYSA-N -1 2 351.775 2.027 20 10 FECDLM CCc1noc([C@H]2C[C@H](O)C[N@@H+]2Cc2cc(Cl)cc(OC)c2O)n1 ZINC000373482293 557701901 /nfs/dbraw/zinc/70/19/01/557701901.db2.gz GMLSNTLOIXXZMP-NWDGAFQWSA-N -1 2 353.806 2.308 20 10 FECDLM O=C(CCc1c[nH+]c[nH]1)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC000373540267 557713992 /nfs/dbraw/zinc/71/39/92/557713992.db2.gz WGLLHXMDPYVNPM-MRXNPFEDSA-N -1 2 362.861 2.482 20 10 FECDLM COC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)cc1C ZINC000737717630 600679079 /nfs/dbraw/zinc/67/90/79/600679079.db2.gz MXMBDMSQWJTYMI-UHFFFAOYSA-N -1 2 371.392 2.048 20 10 FECDLM Cn1cc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1C(=O)[O-] ZINC000833055302 600828487 /nfs/dbraw/zinc/82/84/87/600828487.db2.gz GGRUPSPLAXHAFQ-UHFFFAOYSA-N -1 2 353.381 2.241 20 10 FECDLM O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nonc21 ZINC000776434309 602195115 /nfs/dbraw/zinc/19/51/15/602195115.db2.gz BYDSEEGJLCWQJL-UHFFFAOYSA-N -1 2 353.743 2.375 20 10 FECDLM C[N@@H+]1CCC[C@H](N2CC[NH+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CC2)C1 ZINC000378357790 558537624 /nfs/dbraw/zinc/53/76/24/558537624.db2.gz XGTMUGRAENQRCS-HNNXBMFYSA-N -1 2 368.865 2.166 20 10 FECDLM O=C([O-])c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1Cl ZINC000765059004 602200018 /nfs/dbraw/zinc/20/00/18/602200018.db2.gz AAYCKCRLCYAGQY-UHFFFAOYSA-N -1 2 353.743 2.375 20 10 FECDLM COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccc(OCc2ccccc2)cc1O ZINC000273547581 550502521 /nfs/dbraw/zinc/50/25/21/550502521.db2.gz URIGQCQMRAOTAG-AEFFLSMTSA-N -1 2 357.406 2.079 20 10 FECDLM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000765090887 602199936 /nfs/dbraw/zinc/19/99/36/602199936.db2.gz ZRGQXLJHJSXCPY-UHFFFAOYSA-N -1 2 361.379 2.386 20 10 FECDLM COC(=O)c1cc(C)ccc1S(=O)(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000753520105 680301959 /nfs/dbraw/zinc/30/19/59/680301959.db2.gz DUVHGXGKTUBYDL-UHFFFAOYSA-N -1 2 366.351 2.196 20 10 FECDLM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)c1F ZINC000760365149 680684572 /nfs/dbraw/zinc/68/45/72/680684572.db2.gz KSCXWNMZAFKSTQ-UHFFFAOYSA-N -1 2 370.314 2.247 20 10 FECDLM O=C([O-])N1CCc2cc(NS(=O)(=O)c3cccc4nonc43)ccc21 ZINC000832079522 604750325 /nfs/dbraw/zinc/75/03/25/604750325.db2.gz KIBNJHVMHBZACB-UHFFFAOYSA-N -1 2 360.351 2.064 20 10 FECDLM CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000775289601 681293405 /nfs/dbraw/zinc/29/34/05/681293405.db2.gz XTSWAZGMKGCBKN-UHFFFAOYSA-N -1 2 366.351 2.362 20 10 FECDLM Cc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000776434946 681391559 /nfs/dbraw/zinc/39/15/59/681391559.db2.gz SAJQAXZXXXYEPL-UHFFFAOYSA-N -1 2 367.427 2.361 20 10 FECDLM COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1NC(=O)[O-] ZINC000829484888 604745848 /nfs/dbraw/zinc/74/58/48/604745848.db2.gz XBNLRLUFYPFKBE-UHFFFAOYSA-N -1 2 364.339 2.122 20 10 FECDLM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000775288523 681292981 /nfs/dbraw/zinc/29/29/81/681292981.db2.gz PDMLJCLCIYAUHV-UHFFFAOYSA-N -1 2 352.324 2.108 20 10 FECDLM O=S(=O)([N-]c1ccn(C2CCOCC2)n1)c1cc(F)cc(F)c1O ZINC000872376845 684942405 /nfs/dbraw/zinc/94/24/05/684942405.db2.gz NRKCRXAREBYMAR-UHFFFAOYSA-N -1 2 359.354 2.019 20 10 FECDLM C[C@H]([NH2+]C[C@@](O)(c1nccn1C)C(F)(F)F)c1cc([N+](=O)[O-])ccc1O ZINC000273435943 550498569 /nfs/dbraw/zinc/49/85/69/550498569.db2.gz MCDHOUVNAZLWMT-LKFCYVNXSA-N -1 2 374.319 2.135 20 10 FECDLM O=C([O-])c1cc(Cl)cc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000833297499 602201327 /nfs/dbraw/zinc/20/13/27/602201327.db2.gz ITDOMLLQSAZZDV-UHFFFAOYSA-N -1 2 353.743 2.375 20 10 FECDLM COc1cc(Cl)cc(CN2CCC[N@H+](CC(=O)NC(C)C)CC2)c1O ZINC000368626886 556367749 /nfs/dbraw/zinc/36/77/49/556367749.db2.gz VECQFSDKPLJHFH-UHFFFAOYSA-N -1 2 369.893 2.087 20 10 FECDLM CCCn1nc2c(cc1=O)C[N@@H+](Cc1cc(F)cc(C(C)=O)c1O)CC2 ZINC000370217031 556813861 /nfs/dbraw/zinc/81/38/61/556813861.db2.gz WWZIXQMTWBCUIW-UHFFFAOYSA-N -1 2 359.401 2.259 20 10 FECDLM CC(=O)c1cc(O)ccc1NS(=O)(=O)c1cc(C)cc(C(=O)[O-])c1O ZINC000766049168 680864364 /nfs/dbraw/zinc/86/43/64/680864364.db2.gz ZWKSUZJAAJFGQV-UHFFFAOYSA-N -1 2 365.363 2.108 20 10 FECDLM Cn1cc(-c2csc(NS(=O)(=O)c3csc(C(=O)[O-])c3)n2)cn1 ZINC000833041280 600984996 /nfs/dbraw/zinc/98/49/96/600984996.db2.gz PLHNIDTXTCXSHW-UHFFFAOYSA-N -1 2 370.437 2.104 20 10 FECDLM COC(=O)c1scc(C)c1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000785486704 682302319 /nfs/dbraw/zinc/30/23/19/682302319.db2.gz LCBRTYSJCPEPEE-UHFFFAOYSA-N -1 2 371.392 2.048 20 10 FECDLM Cn1cc(-c2csc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)n2)cn1 ZINC000833041785 600984716 /nfs/dbraw/zinc/98/47/16/600984716.db2.gz WCBSALNMBDDPAD-UHFFFAOYSA-N -1 2 364.408 2.043 20 10 FECDLM O=C([O-])N1CCc2c1cccc2NS(=O)(=O)c1cccc2nonc21 ZINC000832079558 604754056 /nfs/dbraw/zinc/75/40/56/604754056.db2.gz LZPPHWRGKCTMAX-UHFFFAOYSA-N -1 2 360.351 2.064 20 10 FECDLM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)cc(F)c1O ZINC000753018757 680271175 /nfs/dbraw/zinc/27/11/75/680271175.db2.gz OLQAKCAWTMLNBL-UHFFFAOYSA-N -1 2 360.294 2.388 20 10 FECDLM COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753018757 680271179 /nfs/dbraw/zinc/27/11/79/680271179.db2.gz OLQAKCAWTMLNBL-UHFFFAOYSA-N -1 2 360.294 2.388 20 10 FECDLM C[C@@H]([NH2+]C[C@](O)(c1nccn1C)C(F)(F)F)c1cc([N+](=O)[O-])ccc1O ZINC000273435944 550498560 /nfs/dbraw/zinc/49/85/60/550498560.db2.gz MCDHOUVNAZLWMT-OTYXRUKQSA-N -1 2 374.319 2.135 20 10 FECDLM O=C([O-])c1cc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)c[nH]1 ZINC000833306392 600976079 /nfs/dbraw/zinc/97/60/79/600976079.db2.gz PYDOCBGZLDENPI-UHFFFAOYSA-N -1 2 350.381 2.032 20 10 FECDLM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cccc2nonc21 ZINC000765039031 680828233 /nfs/dbraw/zinc/82/82/33/680828233.db2.gz ONTNHODQPWTPPZ-UHFFFAOYSA-N -1 2 365.392 2.444 20 10 FECDLM CCOC(=O)c1c[nH]n(C2CC[NH+](Cc3cc(OC)ccc3O)CC2)c1=N ZINC000375014002 557964211 /nfs/dbraw/zinc/96/42/11/557964211.db2.gz SFGCZIZIXPEIHS-UHFFFAOYSA-N -1 2 374.441 2.024 20 10 FECDLM COc1cc(NS(=O)(=O)c2cccc3nsnc32)ccc1C(=O)[O-] ZINC000392646318 558618217 /nfs/dbraw/zinc/61/82/17/558618217.db2.gz FVFJPIJBUKJIJS-UHFFFAOYSA-N -1 2 365.392 2.199 20 10 FECDLM O=S(=O)(Nc1cnn(Cc2ccncc2)c1)c1cc(F)cc(F)c1[O-] ZINC000821169468 675419868 /nfs/dbraw/zinc/41/98/68/675419868.db2.gz XKDUHOGEEXNZAE-UHFFFAOYSA-N -1 2 366.349 2.111 20 10 FECDLM O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nonc21 ZINC000758147444 680557272 /nfs/dbraw/zinc/55/72/72/680557272.db2.gz ABSSNXUKJGUHIX-UHFFFAOYSA-N -1 2 353.743 2.375 20 10 FECDLM O=C([O-])C[C@@H]1C[N@H+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CCO1 ZINC000833219859 601375924 /nfs/dbraw/zinc/37/59/24/601375924.db2.gz JXTOJIGXNJZOIT-CQSZACIVSA-N -1 2 371.389 2.004 20 10 FECDLM O=C([O-])C[C@@H]1C[N@@H+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CCO1 ZINC000833219859 601375926 /nfs/dbraw/zinc/37/59/26/601375926.db2.gz JXTOJIGXNJZOIT-CQSZACIVSA-N -1 2 371.389 2.004 20 10 FECDLM Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1C(=O)[O-] ZINC000775288497 681293046 /nfs/dbraw/zinc/29/30/46/681293046.db2.gz NIGNHPGIZSSYET-UHFFFAOYSA-N -1 2 366.351 2.416 20 10 FECDLM Cc1noc(C)c1S(=O)(=O)Nc1nc(-c2c[nH]c(C(=O)[O-])c2)cs1 ZINC000738944919 600055243 /nfs/dbraw/zinc/05/52/43/600055243.db2.gz OOBKXIKXNVQXCW-UHFFFAOYSA-N -1 2 368.396 2.242 20 10 FECDLM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2F)ccc1O ZINC000797819353 683275827 /nfs/dbraw/zinc/27/58/27/683275827.db2.gz GWYMGRUKLWHIFY-UHFFFAOYSA-N -1 2 355.343 2.347 20 10 FECDLM Cc1cc(C(=O)[O-])ccc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000775286337 681292445 /nfs/dbraw/zinc/29/24/45/681292445.db2.gz PIINRXFGFQRTRF-UHFFFAOYSA-N -1 2 352.324 2.108 20 10 FECDLM Cc1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1C(=O)[O-] ZINC000775288474 681292935 /nfs/dbraw/zinc/29/29/35/681292935.db2.gz MKXDHDGKMYDEAO-UHFFFAOYSA-N -1 2 352.324 2.108 20 10 FECDLM Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000776433039 681391029 /nfs/dbraw/zinc/39/10/29/681391029.db2.gz KEBRRBJXICQCOB-UHFFFAOYSA-N -1 2 353.400 2.285 20 10 FECDLM COC(=O)[C@H]1C[C@@H](OC)CC[N@H+]1Cc1cc(Br)ccc1O ZINC000374896072 557947336 /nfs/dbraw/zinc/94/73/36/557947336.db2.gz KMPNVFULJMETIK-QWHCGFSZSA-N -1 2 358.232 2.307 20 10 FECDLM CCn1cc(S(=O)(=O)Nc2cc(Cl)c([O-])cc2F)c([N+](=O)[O-])n1 ZINC000808114689 674441997 /nfs/dbraw/zinc/44/19/97/674441997.db2.gz FDENWSYOXGHCRV-UHFFFAOYSA-N -1 2 364.742 2.110 20 10 FECDLM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000325113519 673048739 /nfs/dbraw/zinc/04/87/39/673048739.db2.gz JDBNKOKWKFHVSB-UHFFFAOYSA-N -1 2 352.324 2.108 20 10 FECDLM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)cc1C(C)=O ZINC000758775446 680606719 /nfs/dbraw/zinc/60/67/19/680606719.db2.gz WWBSYWKXYLBTDU-UHFFFAOYSA-N -1 2 365.363 2.102 20 10 FECDLM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1Cl ZINC000775286493 681292429 /nfs/dbraw/zinc/29/24/29/681292429.db2.gz URXFIQLWCKNBSW-UHFFFAOYSA-N -1 2 372.742 2.453 20 10 FECDLM COc1cc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cnc1Cl ZINC000775286498 681292644 /nfs/dbraw/zinc/29/26/44/681292644.db2.gz UUFVSAHPHSPXGD-UHFFFAOYSA-N -1 2 359.747 2.158 20 10 FECDLM Cc1ccc(C(=O)N2C[C@@H]3[C@H](C2)OCC[N@H+]3Cc2ccccc2)c(O)c1O ZINC000280589381 551010788 /nfs/dbraw/zinc/01/07/88/551010788.db2.gz BAVMJDUOJYULLG-MSOLQXFVSA-N -1 2 368.433 2.132 20 10 FECDLM COc1c(O)c(C[NH+]2CCN(c3ccc(F)cn3)CC2)ccc1[N+](=O)[O-] ZINC000367721409 556122745 /nfs/dbraw/zinc/12/27/45/556122745.db2.gz 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362.861 2.331 20 10 FECDLM CCOc1cc(O)ccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000790409933 682674690 /nfs/dbraw/zinc/67/46/90/682674690.db2.gz XFALCDVUCWIDDM-UHFFFAOYSA-N -1 2 355.343 2.429 20 10 FECDLM Cc1cc(Br)cc(C[N@@H+]2CCC[C@@H](S(C)(=O)=O)C2)c1O ZINC000274105371 550523157 /nfs/dbraw/zinc/52/31/57/550523157.db2.gz KQZWNSYUFUHHJI-CYBMUJFWSA-N -1 2 362.289 2.472 20 10 FECDLM COc1c(O)c(C[N@@H+]2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)ccc1[N+](=O)[O-] ZINC000365683306 555639639 /nfs/dbraw/zinc/63/96/39/555639639.db2.gz YCUVOBYVDWSFQL-XWCIJXRUSA-N -1 2 352.387 2.077 20 10 FECDLM Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000775286462 681292362 /nfs/dbraw/zinc/29/23/62/681292362.db2.gz SNBLVFNULPIEIY-UHFFFAOYSA-N -1 2 370.314 2.247 20 10 FECDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cnn(-c2ccccc2)c1 ZINC000728149683 673194531 /nfs/dbraw/zinc/19/45/31/673194531.db2.gz QEMCDJFTMQMHNR-UHFFFAOYSA-N -1 2 359.363 2.077 20 10 FECDLM CC(C)Oc1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1O 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-1 2 364.408 2.043 20 10 FECDLM Cc1c(C(=O)[O-])cccc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000775289684 681293674 /nfs/dbraw/zinc/29/36/74/681293674.db2.gz ZKVZAFOUKMWLNU-UHFFFAOYSA-N -1 2 352.324 2.108 20 10 FECDLM O=C(c1c(F)ccc(O)c1O)N1CC[NH+](CCc2cccs2)CC1 ZINC000294980735 552948966 /nfs/dbraw/zinc/94/89/66/552948966.db2.gz YDWBJBGZVGTSGI-UHFFFAOYSA-N -1 2 350.415 2.299 20 10 FECDLM COc1c(O)c(C[N@@H+]2C[C@H](C)O[C@@]3(CCO[C@@H]3C)C2)ccc1[N+](=O)[O-] ZINC000365683303 555639886 /nfs/dbraw/zinc/63/98/86/555639886.db2.gz YCUVOBYVDWSFQL-JKDFXYPNSA-N -1 2 352.387 2.077 20 10 FECDLM O=C(C[NH2+]Cc1cc([N+](=O)[O-])ccc1O)N[C@H]1CCOc2ccccc21 ZINC000376482234 558179112 /nfs/dbraw/zinc/17/91/12/558179112.db2.gz TXXUOUOOIFRZEX-HNNXBMFYSA-N -1 2 357.366 2.030 20 10 FECDLM Cn1cc(N2CC[NH+](Cc3cccc(Br)c3[O-])CC2)cn1 ZINC000126098356 672020003 /nfs/dbraw/zinc/02/00/03/672020003.db2.gz KJNDDAFFJZSXJP-UHFFFAOYSA-N -1 2 351.248 2.210 20 10 FECDLM Cc1cc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc(C(=O)[O-])c1F ZINC000775287968 681293162 /nfs/dbraw/zinc/29/31/62/681293162.db2.gz GTYRARBYGYHWOR-UHFFFAOYSA-N -1 2 370.314 2.247 20 10 FECDLM O=C([O-])c1cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000776749098 681432977 /nfs/dbraw/zinc/43/29/77/681432977.db2.gz XLNNTQGGBWZUBK-UHFFFAOYSA-N -1 2 372.742 2.453 20 10 FECDLM O=C([O-])Nc1cc(NS(=O)(=O)c2cccc3nonc32)ccc1F ZINC000833283494 602199305 /nfs/dbraw/zinc/19/93/05/602199305.db2.gz RMPHWGVMDORXMY-UHFFFAOYSA-N -1 2 352.303 2.253 20 10 FECDLM CN(Cc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1)C(=O)[O-] ZINC000830840425 602200576 /nfs/dbraw/zinc/20/05/76/602200576.db2.gz MWBDDYUQODURGG-UHFFFAOYSA-N -1 2 362.367 2.133 20 10 FECDLM O=C([O-])c1cc(NS(=O)(=O)c2cccnc2C(F)(F)F)ccc1O ZINC000806632816 674384556 /nfs/dbraw/zinc/38/45/56/674384556.db2.gz SQGOTPALVGSIDU-UHFFFAOYSA-N -1 2 362.285 2.305 20 10 FECDLM O=C([O-])c1cc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)c[nH]1 ZINC000833306247 600976077 /nfs/dbraw/zinc/97/60/77/600976077.db2.gz LGWRCZCUZBIPOW-UHFFFAOYSA-N -1 2 350.381 2.032 20 10 FECDLM Cc1cccc(S(=O)(=O)[N-]c2ccc(O)c(Cl)c2)c1-c1nn[nH]n1 ZINC000826303873 609156763 /nfs/dbraw/zinc/15/67/63/609156763.db2.gz KAHUSUDVAGNRJI-UHFFFAOYSA-N -1 2 365.802 2.335 20 10 FECDLM O=C(CN1CCC[N@H+](Cc2cc(Cl)c(F)cc2O)CC1)N1CCCC1 ZINC000294978888 552949075 /nfs/dbraw/zinc/94/90/75/552949075.db2.gz SFFNQWLGZFALHQ-UHFFFAOYSA-N -1 2 369.868 2.315 20 10 FECDLM O=C([O-])c1ccc(O)c(S(=O)(=O)Nc2cc(Cl)c(O)cc2F)c1 ZINC000808113684 674441777 /nfs/dbraw/zinc/44/17/77/674441777.db2.gz FWABMEUPNMKAOQ-UHFFFAOYSA-N -1 2 361.734 2.389 20 10 FECDLM O=C([O-])c1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)ccc1O ZINC000757655520 680530390 /nfs/dbraw/zinc/53/03/90/680530390.db2.gz KNAIJOJOJSGTOD-UHFFFAOYSA-N -1 2 359.363 2.077 20 10 FECDLM CCOc1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000790409367 682674491 /nfs/dbraw/zinc/67/44/91/682674491.db2.gz OMNNCRIQGNNUNL-UHFFFAOYSA-N -1 2 367.379 2.299 20 10 FECDLM O=C([O-])c1cc(NS(=O)(=O)c2cnccc2C(F)(F)F)ccc1O ZINC000785486123 682302432 /nfs/dbraw/zinc/30/24/32/682302432.db2.gz GSLRRCQTWXLSBT-UHFFFAOYSA-N -1 2 362.285 2.305 20 10 FECDLM CCOc1cc(O)ccc1NS(=O)(=O)c1cc(C)cc(C(=O)[O-])c1O ZINC000790411864 682674917 /nfs/dbraw/zinc/67/49/17/682674917.db2.gz RFZJFELWJBGTNX-UHFFFAOYSA-N -1 2 367.379 2.304 20 10 FECDLM O=C([O-])c1nscc1S(=O)(=O)Nc1nc(-c2ccccn2)cs1 ZINC000833346984 601767647 /nfs/dbraw/zinc/76/76/47/601767647.db2.gz YRXKSLRSEOSCIK-UHFFFAOYSA-N -1 2 368.421 2.161 20 10 FECDLM O=C([O-])N1CC[NH+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CC1 ZINC000738719025 602268039 /nfs/dbraw/zinc/26/80/39/602268039.db2.gz SHAWTIBHIMSAKT-UHFFFAOYSA-N -1 2 356.378 2.124 20 10 FECDLM COc1c(O)c(C[N@@H+]2C[C@H](C)O[C@@]3(CCO[C@H]3C)C2)ccc1[N+](=O)[O-] ZINC000365683305 555640091 /nfs/dbraw/zinc/64/00/91/555640091.db2.gz YCUVOBYVDWSFQL-PRXAMGSTSA-N -1 2 352.387 2.077 20 10 FECDLM Cn1nccc1S(=O)(=O)Nc1nc(-c2ccc(C(=O)[O-])cc2)cs1 ZINC000739062200 600052398 /nfs/dbraw/zinc/05/23/98/600052398.db2.gz KHNMEWWLCMVOIO-UHFFFAOYSA-N -1 2 364.408 2.043 20 10 FECDLM Cc1cc(O)ccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000832899226 600684258 /nfs/dbraw/zinc/68/42/58/600684258.db2.gz KTCGOJRYBFCPQS-UHFFFAOYSA-N -1 2 352.324 2.108 20 10 FECDLM