smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCC[C@H]1C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414352977 313002318 /nfs/dbraw/zinc/00/23/18/313002318.db2.gz XTIKPBDYMHOPMT-ONGXEEELSA-N -2 3 342.373 2.008 10 5 EEBEHL O=C([N-]c1ncn(Cc2ccccc2)n1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000560438747 468807521 /nfs/dbraw/zinc/80/75/21/468807521.db2.gz UIOQJVKREALFST-UHFFFAOYSA-N -2 3 339.311 2.193 10 5 EEBEHL O=c1nc(C=Cc2ncc(C(F)(F)F)s2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352015575 162029461 /nfs/dbraw/zinc/02/94/61/162029461.db2.gz ZSMMVPSCVWWCKO-UPHRSURJSA-N -2 3 334.235 2.442 10 5 EEBEHL O=C([O-])C(F)(F)C(F)(F)c1n[n-]c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000584617415 468907293 /nfs/dbraw/zinc/90/72/93/468907293.db2.gz ZLVJNYQTEMEDGM-UHFFFAOYSA-N -2 3 334.185 2.192 10 5 EEBEHL COc1cc([O-])c2c(c1)oc1c(OC)cc(C(=O)[O-])c(=O)c-1c2[O-] ZINC000014826927 462932038 /nfs/dbraw/zinc/93/20/38/462932038.db2.gz XXSWIKUEZGNXHS-UHFFFAOYSA-N -3 3 332.264 2.073 10 5 biogenic,in-vitro EEBEHL COc1cc([O-])c2c(c1)oc1c(OC)cc(C(=O)[O-])c(O)c1c2=O ZINC000014826927 462932045 /nfs/dbraw/zinc/93/20/45/462932045.db2.gz XXSWIKUEZGNXHS-UHFFFAOYSA-N -2 3 332.264 2.073 10 5 biogenic,in-vitro EEBEHL O=c1nc(C=Cc2ncc(C(F)(F)F)s2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352015574 162030446 /nfs/dbraw/zinc/03/04/46/162030446.db2.gz ZSMMVPSCVWWCKO-OWOJBTEDSA-N -2 3 334.235 2.442 10 5 EEBEHL CCC(C)(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414352313 313002518 /nfs/dbraw/zinc/00/25/18/313002518.db2.gz WWNPOTUMVAZNCX-UHFFFAOYSA-N -2 3 330.362 2.008 10 5 EEBEHL CC(C)CC[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414314946 467401186 /nfs/dbraw/zinc/40/11/86/467401186.db2.gz FFZZNVGOGCVJEP-SNVBAGLBSA-N -2 3 344.389 2.396 10 5 EEBEHL COC(=O)c1cccc(NC(=O)c2cc([O-])ccc2[N+](=O)[O-])c1[O-] ZINC000436555228 467545056 /nfs/dbraw/zinc/54/50/56/467545056.db2.gz KJYHANKYHVJDRL-UHFFFAOYSA-N -2 3 332.268 2.045 10 5 EEBEHL CCC(C)(C)[C@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000576517554 320179269 /nfs/dbraw/zinc/17/92/69/320179269.db2.gz OJXYISMJBUPERT-GFCCVEGCSA-N -2 3 344.389 2.071 10 5 EEBEHL Nc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])cc1[N+](=O)[O-] ZINC000753020639 577780294 /nfs/dbraw/zinc/78/02/94/577780294.db2.gz TXOPKLGSFMMYJR-UHFFFAOYSA-N -2 3 343.748 2.337 10 5 EEBEHL O=C([O-])c1ccccc1[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-] ZINC000320710629 466612890 /nfs/dbraw/zinc/61/28/90/466612890.db2.gz GYJOLZGMRHNLKG-UHFFFAOYSA-N -2 3 336.325 2.235 10 5 EEBEHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000103639087 219319231 /nfs/dbraw/zinc/31/92/31/219319231.db2.gz NWLPQUYONWMKCQ-WCQYABFASA-N -2 3 329.316 2.426 10 5 EEBEHL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000348882435 465856926 /nfs/dbraw/zinc/85/69/26/465856926.db2.gz KPBKUYIOINYIHJ-UHFFFAOYSA-N -3 3 342.304 2.254 10 5 EEBEHL COc1ccc(F)c([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000321099363 466617090 /nfs/dbraw/zinc/61/70/90/466617090.db2.gz CDYSSFWGNKCQKZ-UHFFFAOYSA-N -2 3 342.304 2.249 10 5 EEBEHL CC1(c2nc(=NC(=O)c3[n-]nc4ccc([N+](=O)[O-])cc43)s[n-]2)CC1 ZINC000600227830 468502201 /nfs/dbraw/zinc/50/22/01/468502201.db2.gz KILLOMVXSMKVRY-UHFFFAOYSA-N -2 3 344.356 2.048 10 5 EEBEHL CC1(c2nc(=NC(=O)c3n[n-]c4ccc([N+](=O)[O-])cc43)s[n-]2)CC1 ZINC000600227830 468502203 /nfs/dbraw/zinc/50/22/03/468502203.db2.gz KILLOMVXSMKVRY-UHFFFAOYSA-N -2 3 344.356 2.048 10 5 EEBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1n[n-]nc1-c1ccccc1 ZINC000338404668 466096834 /nfs/dbraw/zinc/09/68/34/466096834.db2.gz DAJVHYLWIYYWDQ-UHFFFAOYSA-N -2 3 325.284 2.338 10 5 EEBEHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000103639094 219319172 /nfs/dbraw/zinc/31/91/72/219319172.db2.gz NWLPQUYONWMKCQ-YPMHNXCESA-N -2 3 329.316 2.426 10 5 EEBEHL COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)c([O-])c1 ZINC000320918621 466615990 /nfs/dbraw/zinc/61/59/90/466615990.db2.gz GYPYHYNYRFHFNV-UHFFFAOYSA-N -2 3 338.341 2.418 10 5 EEBEHL CC(C)C1(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C(=O)[O-])CC1 ZINC000600655090 468611517 /nfs/dbraw/zinc/61/15/17/468611517.db2.gz IEBKVHTZGYNGSZ-UHFFFAOYSA-N -2 3 328.346 2.223 10 5 EEBEHL COc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c([N+](=O)[O-])c1 ZINC000448054656 242357496 /nfs/dbraw/zinc/35/74/96/242357496.db2.gz BSPFYVQRPOHLIE-UHFFFAOYSA-N -2 3 342.304 2.249 10 5 EEBEHL CC1(C)CC(C[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000564547373 319090360 /nfs/dbraw/zinc/09/03/60/319090360.db2.gz OPBRSQFPPPOPDE-UHFFFAOYSA-N -2 3 342.373 2.008 10 5 EEBEHL CC(C)CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414324838 467402377 /nfs/dbraw/zinc/40/23/77/467402377.db2.gz WFBPPKSJXYTSFX-UHFFFAOYSA-N -2 3 330.362 2.008 10 5 EEBEHL Cc1cc(=O)[n-]c(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])[n-]3)cc2)n1 ZINC000357424903 312399747 /nfs/dbraw/zinc/39/97/47/312399747.db2.gz AUSUHWDFCCYJOS-UHFFFAOYSA-N -2 3 339.311 2.234 10 5 EEBEHL O=c1nc(C=Cc2cnc(-c3ccccn3)s2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352012766 162028573 /nfs/dbraw/zinc/02/85/73/162028573.db2.gz CYDZORPWVACCPW-SNAWJCMRSA-N -2 3 343.324 2.485 10 5 EEBEHL Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc(-c3ccc(Cl)cc3)n[n-]2)n1 ZINC000540124332 318070599 /nfs/dbraw/zinc/07/05/99/318070599.db2.gz ILZDBWQJKXJBLH-UHFFFAOYSA-N -2 3 347.722 2.019 10 5 EEBEHL CCC(C)(C)[C@@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000576517701 320179331 /nfs/dbraw/zinc/17/93/31/320179331.db2.gz OJXYISMJBUPERT-LBPRGKRZSA-N -2 3 344.389 2.071 10 5 EEBEHL O=c1nc(C=Cc2cnc(-c3ccccn3)s2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352012765 162028742 /nfs/dbraw/zinc/02/87/42/162028742.db2.gz CYDZORPWVACCPW-PLNGDYQASA-N -2 3 343.324 2.485 10 5 EEBEHL O=[N+]([O-])c1ccccc1CCS(=O)(=O)[N-]c1c([O-])cccc1F ZINC000610871253 469097798 /nfs/dbraw/zinc/09/77/98/469097798.db2.gz YEOWWKGIXMYIDQ-UHFFFAOYSA-N -2 3 340.332 2.424 10 5 EEBEHL Cc1cc([N+](=O)[O-])ccc1C=Cc1nc(C)c(CCC(=O)[O-])c(=O)[n-]1 ZINC000195503673 256012575 /nfs/dbraw/zinc/01/25/75/256012575.db2.gz MFIZTNJTCQCUBT-QPJJXVBHSA-N -2 3 343.339 2.483 10 5 EEBEHL C[C@@H]1CCC[C@H]1C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414352975 313002642 /nfs/dbraw/zinc/00/26/42/313002642.db2.gz XTIKPBDYMHOPMT-KOLCDFICSA-N -2 3 342.373 2.008 10 5 EEBEHL O=c1nc(C=Cc2cc(-n3ccnc3)cs2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352021279 162031679 /nfs/dbraw/zinc/03/16/79/162031679.db2.gz OBSAMMAGGRTFBO-OWOJBTEDSA-N -2 3 331.313 2.214 10 5 EEBEHL C[C@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000414313495 312996259 /nfs/dbraw/zinc/99/62/59/312996259.db2.gz BTLINCCRQKGXKI-ONGXEEELSA-N -2 3 342.373 2.150 10 5 EEBEHL C[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000414313493 312996048 /nfs/dbraw/zinc/99/60/48/312996048.db2.gz BTLINCCRQKGXKI-KOLCDFICSA-N -2 3 342.373 2.150 10 5 EEBEHL CC(C)(C)c1ccc(C(=O)NCc2nc([O-])cc(=O)[n-]2)cc1[N+](=O)[O-] ZINC001168431003 792823116 /nfs/dbraw/zinc/82/31/16/792823116.db2.gz PTGWQKQRSJXFDI-UHFFFAOYSA-N -2 3 346.343 2.024 10 5 EEBEHL O=[N+]([O-])c1cccc(F)c1S(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000131364396 292386477 /nfs/dbraw/zinc/38/64/77/292386477.db2.gz FFYADLASIUPYBH-UHFFFAOYSA-N -2 3 330.268 2.379 10 5 EEBEHL C[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000414313492 467401268 /nfs/dbraw/zinc/40/12/68/467401268.db2.gz BTLINCCRQKGXKI-GXSJLCMTSA-N -2 3 342.373 2.150 10 5 EEBEHL COc1cccc2c(C(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)[n-]nc21 ZINC000436974270 315018773 /nfs/dbraw/zinc/01/87/73/315018773.db2.gz XNLIHTTYFAHBED-UHFFFAOYSA-N -2 3 328.284 2.438 10 5 EEBEHL COc1cccc2c(C(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)n[n-]c21 ZINC000436974270 315018775 /nfs/dbraw/zinc/01/87/75/315018775.db2.gz XNLIHTTYFAHBED-UHFFFAOYSA-N -2 3 328.284 2.438 10 5 EEBEHL O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000432186885 467222514 /nfs/dbraw/zinc/22/25/14/467222514.db2.gz RLAOYHAUNDVZIE-UHFFFAOYSA-N -2 3 340.288 2.233 10 5 EEBEHL COc1cc(C(=O)[N-]c2n[n-]c(-c3ccco3)n2)c([N+](=O)[O-])cc1F ZINC001439510384 1092352507 /nfs/dbraw/zinc/35/25/07/1092352507.db2.gz JMBBKMCNSHQYLO-UHFFFAOYSA-N -2 3 347.262 2.373 10 5 EEBEHL CC(C)CC[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414314944 312997062 /nfs/dbraw/zinc/99/70/62/312997062.db2.gz FFZZNVGOGCVJEP-JTQLQIEISA-N -2 3 344.389 2.396 10 5 EEBEHL COCc1nc(C(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2[O-])co1 ZINC000548492739 318392047 /nfs/dbraw/zinc/39/20/47/318392047.db2.gz LAZXZPQJCVOOPB-UHFFFAOYSA-N -2 3 327.680 2.341 10 5 EEBEHL O=[N+]([O-])c1ccccc1CCS(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000131405000 292387647 /nfs/dbraw/zinc/38/76/47/292387647.db2.gz QJWIMYVROCWUER-UHFFFAOYSA-N -2 3 340.332 2.424 10 5 EEBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1c[n-]c2ccccc2c1=O ZINC000182088383 323364838 /nfs/dbraw/zinc/36/48/38/323364838.db2.gz ZVGCXZNALKDUTN-UHFFFAOYSA-N -2 3 325.280 2.394 10 5 EEBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cnc2ccccc2c1[O-] ZINC000182088383 323364842 /nfs/dbraw/zinc/36/48/42/323364842.db2.gz ZVGCXZNALKDUTN-UHFFFAOYSA-N -2 3 325.280 2.394 10 5 EEBEHL COC(=O)c1cc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c[n-]1 ZINC000345352202 161294526 /nfs/dbraw/zinc/29/45/26/161294526.db2.gz YQFQQCOBOBROPI-UHFFFAOYSA-N -2 3 339.691 2.321 10 5 EEBEHL COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc([O-])c1F ZINC000536394074 317995345 /nfs/dbraw/zinc/99/53/45/317995345.db2.gz HDTJJPNYSOKJGW-UHFFFAOYSA-N -2 3 342.304 2.249 10 5 EEBEHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000103639098 219318177 /nfs/dbraw/zinc/31/81/77/219318177.db2.gz NWLPQUYONWMKCQ-DGCLKSJQSA-N -2 3 329.316 2.426 10 5 EEBEHL COc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1[N+](=O)[O-] ZINC000348886197 465859016 /nfs/dbraw/zinc/85/90/16/465859016.db2.gz LFDIYVZNWOWKSF-UHFFFAOYSA-N -2 3 342.304 2.249 10 5 EEBEHL C[C@@H]1CCC[C@@H]1C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414352976 313002490 /nfs/dbraw/zinc/00/24/90/313002490.db2.gz XTIKPBDYMHOPMT-MWLCHTKSSA-N -2 3 342.373 2.008 10 5 EEBEHL O=c1nc(C=Cc2c[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352025926 162034102 /nfs/dbraw/zinc/03/41/02/162034102.db2.gz GTYJETASEIKXRV-VOTSOKGWSA-N -2 3 325.284 2.357 10 5 EEBEHL CC(C)(C(=O)[O-])n1cc([N-]c2ncc(Cl)cc2[N+](=O)[O-])cn1 ZINC000595979080 469105222 /nfs/dbraw/zinc/10/52/22/469105222.db2.gz QIHLTCXQPLBIAK-UHFFFAOYSA-N -2 3 325.712 2.403 10 5 EEBEHL O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000131399315 1202039256 /nfs/dbraw/zinc/03/92/56/1202039256.db2.gz OQRSTEQDAOVINY-UHFFFAOYSA-N -2 3 330.268 2.379 10 5 EEBEHL O=c1nc(C=Cc2c[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352025925 162034685 /nfs/dbraw/zinc/03/46/85/162034685.db2.gz GTYJETASEIKXRV-SREVYHEPSA-N -2 3 325.284 2.357 10 5 EEBEHL C[C@H]1CCC[C@@H]1C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414352973 313002547 /nfs/dbraw/zinc/00/25/47/313002547.db2.gz XTIKPBDYMHOPMT-GXSJLCMTSA-N -2 3 342.373 2.008 10 5 EEBEHL C[C@@H](CC(C)(C)C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414333630 467403907 /nfs/dbraw/zinc/40/39/07/467403907.db2.gz ATYHAZGGEULXJC-VIFPVBQESA-N -2 3 344.389 2.396 10 5 EEBEHL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1c(O)cccc1F ZINC000611072145 469152187 /nfs/dbraw/zinc/15/21/87/469152187.db2.gz DJHZJZHJBGSFON-UHFFFAOYSA-N -2 3 342.304 2.254 10 5 EEBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1c[n-]nc1-c1ccncc1 ZINC000361651937 466180004 /nfs/dbraw/zinc/18/00/04/466180004.db2.gz FDTBNPCHDQCARZ-UHFFFAOYSA-N -2 3 325.284 2.338 10 5 EEBEHL O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cn[n-]c1-c1ccncc1 ZINC000361651937 466180007 /nfs/dbraw/zinc/18/00/07/466180007.db2.gz FDTBNPCHDQCARZ-UHFFFAOYSA-N -2 3 325.284 2.338 10 5 EEBEHL COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000448056878 242357023 /nfs/dbraw/zinc/35/70/23/242357023.db2.gz SNQLZMQXKGPMML-UHFFFAOYSA-N -2 3 342.304 2.249 10 5 EEBEHL O=C([O-])c1c([N-]S(=O)(=O)CC2CCCC2)cccc1[N+](=O)[O-] ZINC000274982253 269081563 /nfs/dbraw/zinc/08/15/63/269081563.db2.gz JTFWSEXMIITAPZ-UHFFFAOYSA-N -2 3 328.346 2.225 10 5 EEBEHL O=C([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]CC2=CCCCC2)c1 ZINC000414327641 467403568 /nfs/dbraw/zinc/40/35/68/467403568.db2.gz PAWOLNVJTRAWGN-UHFFFAOYSA-N -2 3 340.357 2.072 10 5 EEBEHL COc1cc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)ccc1[N+](=O)[O-] ZINC000348884969 465858731 /nfs/dbraw/zinc/85/87/31/465858731.db2.gz GHHWQBDPNORQNZ-UHFFFAOYSA-N -2 3 342.304 2.249 10 5 EEBEHL O=[N+]([O-])c1ccc(F)cc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000131403673 1202040764 /nfs/dbraw/zinc/04/07/64/1202040764.db2.gz WPGGBHKZCZWGFC-UHFFFAOYSA-N -2 3 330.268 2.379 10 5 EEBEHL O=C([N-]c1nnc(C(F)(F)F)s1)c1cccc([O-])c1[N+](=O)[O-] ZINC000343131629 304020466 /nfs/dbraw/zinc/02/04/66/304020466.db2.gz YKUXDCYMGGEIEI-UHFFFAOYSA-N -2 3 334.235 2.423 10 5 EEBEHL O=C([N-]c1nnc(-c2ccccn2)s1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000350652320 466564821 /nfs/dbraw/zinc/56/48/21/466564821.db2.gz CNPWWGUQAZRXFN-UHFFFAOYSA-N -2 3 343.324 2.466 10 5 EEBEHL O=c1nc(C=Cc2cc(-n3ccnc3)cs2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352021280 162031589 /nfs/dbraw/zinc/03/15/89/162031589.db2.gz OBSAMMAGGRTFBO-UPHRSURJSA-N -2 3 331.313 2.214 10 5 EEBEHL CCCN(CCC)S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000390086079 467405193 /nfs/dbraw/zinc/40/51/93/467405193.db2.gz CTMFZZIBSANZRM-UHFFFAOYSA-N -2 3 345.377 2.072 10 5 EEBEHL C[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1 ZINC000414313494 467401477 /nfs/dbraw/zinc/40/14/77/467401477.db2.gz BTLINCCRQKGXKI-MWLCHTKSSA-N -2 3 342.373 2.150 10 5 EEBEHL Cc1n[nH]c2cc([N-]S(=O)(=O)c3ccc([O-])c([N+](=O)[O-])c3)ccc12 ZINC000093909149 159240667 /nfs/dbraw/zinc/24/06/67/159240667.db2.gz XFDOZNQGRZTBOQ-UHFFFAOYSA-N -2 3 348.340 2.286 10 5 EEBEHL Cc1[nH]nc2cc([N-]S(=O)(=O)c3ccc([O-])c([N+](=O)[O-])c3)ccc12 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