smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1C ZINC000042985618 204192292 /nfs/dbraw/zinc/19/22/92/204192292.db2.gz DOFPKHZDYGLQNB-ZYHUDNBSSA-N -1 3 328.390 2.460 40 5 EEBBHM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1cccc(F)c1F ZINC000195441270 464054630 /nfs/dbraw/zinc/05/46/30/464054630.db2.gz UNIVEJJXIZYEPA-QMMMGPOBSA-N -1 3 343.311 2.308 40 5 EEBBHM Cc1ccc(NC(=O)C[C@@H](NCc2ccco2)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000039880945 292148027 /nfs/dbraw/zinc/14/80/27/292148027.db2.gz BDVGBEZGSONONB-CYBMUJFWSA-N -1 3 347.327 2.068 40 5 EEBBHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H]1CCCC[C@@H]1C ZINC000042985616 463610510 /nfs/dbraw/zinc/61/05/10/463610510.db2.gz DOFPKHZDYGLQNB-JQWIXIFHSA-N -1 3 328.390 2.460 40 5 EEBBHM Cc1cnc([C@@H](C)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000186732304 464061468 /nfs/dbraw/zinc/06/14/68/464061468.db2.gz VKDZRMZHHDDSDQ-VIFPVBQESA-N -1 3 341.414 2.442 40 5 EEBBHM Cc1c(F)cc(S(=O)(=O)[N-]c2ccncc2F)cc1[N+](=O)[O-] ZINC000195580589 464081905 /nfs/dbraw/zinc/08/19/05/464081905.db2.gz ANKOTCPIKANNFE-UHFFFAOYSA-N -1 3 329.284 2.377 40 5 EEBBHM N[C@@H](Cc1ccccc1)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000095534926 463109255 /nfs/dbraw/zinc/10/92/55/463109255.db2.gz OECVWHJTMOHERB-ZDUSSCGKSA-N -1 3 325.328 2.328 40 5 EEBBHM O=C(c1ccc([O-])cc1)N1CCN(Cc2csc([N+](=O)[O-])c2)CC1 ZINC000096449182 463271978 /nfs/dbraw/zinc/27/19/78/463271978.db2.gz RZDVVIMONCVDLZ-UHFFFAOYSA-N -1 3 347.396 2.320 40 5 EEBBHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H]1CCCC[C@H]1C ZINC000042985614 463610567 /nfs/dbraw/zinc/61/05/67/463610567.db2.gz DOFPKHZDYGLQNB-PWSUYJOCSA-N -1 3 328.390 2.460 40 5 EEBBHM Cc1cc([C@H](C)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)c(C)o1 ZINC000195171606 464010700 /nfs/dbraw/zinc/01/07/00/464010700.db2.gz FRCVRGSVORLRKD-VIFPVBQESA-N -1 3 325.346 2.239 40 5 EEBBHM O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(O)cc1[O-] ZINC000408842912 257887439 /nfs/dbraw/zinc/88/74/39/257887439.db2.gz KLTNZEHVMCHNOI-NTUHNPAUSA-N -1 3 326.264 2.351 40 5 EEBBHM COc1ccc([O-])c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000014257617 462923141 /nfs/dbraw/zinc/92/31/41/462923141.db2.gz UKUAUYIZCUCXOO-UHFFFAOYSA-N -1 3 347.352 2.436 40 5 EEBBHM Cc1cccc(OCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000048439445 462910282 /nfs/dbraw/zinc/91/02/82/462910282.db2.gz KLFXBYAMBOGGNA-UHFFFAOYSA-N -1 3 336.369 2.261 40 5 EEBBHM CCOc1cccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000020490941 212138701 /nfs/dbraw/zinc/13/87/01/212138701.db2.gz ZHSFOARXYBGPMI-UHFFFAOYSA-N -1 3 336.369 2.472 40 5 EEBBHM Cc1ncc(C[N-]S(=O)(=O)c2c(C)cc([N+](=O)[O-])cc2C)s1 ZINC000096451023 463273172 /nfs/dbraw/zinc/27/31/72/463273172.db2.gz KRMKAOWKSFCUQH-UHFFFAOYSA-N -1 3 341.414 2.455 40 5 EEBBHM CNc1ccc([N-]c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cn1 ZINC000253396532 465000045 /nfs/dbraw/zinc/00/00/45/465000045.db2.gz CAXNJONUFVLZIO-UHFFFAOYSA-N -1 3 328.375 2.240 40 5 EEBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc(F)cc1 ZINC000022496099 212300704 /nfs/dbraw/zinc/30/07/04/212300704.db2.gz FLZQQIKXXDXZCF-UHFFFAOYSA-N -1 3 340.332 2.091 40 5 EEBBHM COc1ccc([C@H](N)c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095533756 463106773 /nfs/dbraw/zinc/10/67/73/463106773.db2.gz LEDLQEVUTYIGLY-AWEZNQCLSA-N -1 3 341.327 2.142 40 5 EEBBHM COc1ccc([C@H](N)c2n[nH]c(-c3ccc([O-])c([N+](=O)[O-])c3)n2)cc1 ZINC000095533756 463106777 /nfs/dbraw/zinc/10/67/77/463106777.db2.gz LEDLQEVUTYIGLY-AWEZNQCLSA-N -1 3 341.327 2.142 40 5 EEBBHM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1cccc(F)c1F ZINC000195441274 464055054 /nfs/dbraw/zinc/05/50/54/464055054.db2.gz UNIVEJJXIZYEPA-MRVPVSSYSA-N -1 3 343.311 2.308 40 5 EEBBHM COc1c2c(cc3oc4cccc(=O)c-4c([O-])c31)O[C@H]1OC=C[C@@]21O ZINC000014858281 462934069 /nfs/dbraw/zinc/93/40/69/462934069.db2.gz XHQIJMIDMXGFJD-QZTJIDSGSA-N -1 3 340.287 2.110 40 5 biogenic,in-vitro EEBBHM COc1c2c(cc3oc4cccc([O-])c4c(=O)c31)O[C@H]1OC=C[C@@]21O ZINC000014858281 462934073 /nfs/dbraw/zinc/93/40/73/462934073.db2.gz XHQIJMIDMXGFJD-QZTJIDSGSA-N -1 3 340.287 2.110 40 5 biogenic,in-vitro EEBBHM Cc1cccnc1C[N-]S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 ZINC000097097271 463322716 /nfs/dbraw/zinc/32/27/16/463322716.db2.gz HMWFSGQOKIMRRF-UHFFFAOYSA-N -1 3 339.348 2.224 40 5 EEBBHM COc1cccc([C@@H](N)c2n[nH]c(-c3ccc([O-])c([N+](=O)[O-])c3)n2)c1 ZINC000095533615 463107437 /nfs/dbraw/zinc/10/74/37/463107437.db2.gz WXSZQHBUJDXHLY-CQSZACIVSA-N -1 3 341.327 2.142 40 5 EEBBHM COCC1([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CCC1 ZINC000283924779 464044505 /nfs/dbraw/zinc/04/45/05/464044505.db2.gz LHRKCXSNXZIYGL-UHFFFAOYSA-N -1 3 334.781 2.096 40 5 EEBBHM C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)Cc1cccs1 ZINC000195304535 464036678 /nfs/dbraw/zinc/03/66/78/464036678.db2.gz QCPBJZGJSFUXMA-SNVBAGLBSA-N -1 3 341.414 2.208 40 5 EEBBHM Cc1nc(CC[N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)s2)cs1 ZINC000097094947 323320355 /nfs/dbraw/zinc/32/03/55/323320355.db2.gz BRYHRFHWUZSLPP-UHFFFAOYSA-N -1 3 347.443 2.251 40 5 EEBBHM COc1ccc2nc([N-]C(=O)c3nn(C)cc3[N+](=O)[O-])sc2c1 ZINC000004186400 462628887 /nfs/dbraw/zinc/62/88/87/462628887.db2.gz KBENHVFFEXRWLN-UHFFFAOYSA-N -1 3 333.329 2.199 40 5 EEBBHM N[C@H](c1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1)c1ccc(F)cc1 ZINC000095533348 463106861 /nfs/dbraw/zinc/10/68/61/463106861.db2.gz LFMMPADDMBRLKO-ZDUSSCGKSA-N -1 3 329.291 2.273 40 5 EEBBHM N[C@H](Cc1ccccc1)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000095534927 463108577 /nfs/dbraw/zinc/10/85/77/463108577.db2.gz OECVWHJTMOHERB-CYBMUJFWSA-N -1 3 325.328 2.328 40 5 EEBBHM Cc1c(F)cc(S(=O)(=O)[N-]Cc2cccc(N)c2)cc1[N+](=O)[O-] ZINC000097097280 463322776 /nfs/dbraw/zinc/32/27/76/463322776.db2.gz MVHGBDNWPMROLM-UHFFFAOYSA-N -1 3 339.348 2.103 40 5 EEBBHM Cc1cncc(C[N-]S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)c1 ZINC000097097130 463322902 /nfs/dbraw/zinc/32/29/02/463322902.db2.gz HASSSRZTDMSODN-UHFFFAOYSA-N -1 3 339.348 2.224 40 5 EEBBHM CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1cccs1 ZINC000195125893 463997105 /nfs/dbraw/zinc/99/71/05/463997105.db2.gz YQLCZCROBAULBP-SNVBAGLBSA-N -1 3 327.387 2.481 40 5 EEBBHM CN(C)Cc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000153877613 462704408 /nfs/dbraw/zinc/70/44/08/462704408.db2.gz DFGXHMMNWWFKQI-UHFFFAOYSA-N -1 3 335.385 2.457 40 5 EEBBHM Cc1ccc([C@@H](N)c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095534183 463106675 /nfs/dbraw/zinc/10/66/75/463106675.db2.gz DPMLYKNKGRVAFR-CQSZACIVSA-N -1 3 325.328 2.442 40 5 EEBBHM Cc1ncc(C[N-]S(=O)(=O)c2c(C)ccc([N+](=O)[O-])c2C)s1 ZINC000096427790 463257278 /nfs/dbraw/zinc/25/72/78/463257278.db2.gz APIGYJNUQTVLOI-UHFFFAOYSA-N -1 3 341.414 2.455 40 5 EEBBHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1C ZINC000042985620 286249809 /nfs/dbraw/zinc/24/98/09/286249809.db2.gz DOFPKHZDYGLQNB-CMPLNLGQSA-N -1 3 328.390 2.460 40 5 EEBBHM O=C(c1cccc([O-])c1)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000096429371 463259080 /nfs/dbraw/zinc/25/90/80/463259080.db2.gz UEGAZCRTBQPAHH-UHFFFAOYSA-N -1 3 345.330 2.402 40 5 EEBBHM Nc1[n-]n(-c2ccccc2)c(=O)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000100998506 219113596 /nfs/dbraw/zinc/11/35/96/219113596.db2.gz WZDIBJCALFLZJS-ZDUSSCGKSA-N -1 3 328.353 2.375 40 5 EEBBHM Cc1cc([C@@H](C)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)c(C)o1 ZINC000195171594 464010017 /nfs/dbraw/zinc/01/00/17/464010017.db2.gz FRCVRGSVORLRKD-SECBINFHSA-N -1 3 325.346 2.239 40 5 EEBBHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000032127027 463366351 /nfs/dbraw/zinc/36/63/51/463366351.db2.gz SSSAZYFKKYHRAU-UHFFFAOYSA-N -1 3 345.336 2.450 40 5 EEBBHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCOCC(C)C ZINC000046034087 462638911 /nfs/dbraw/zinc/63/89/11/462638911.db2.gz IMJJALHYHITRIZ-UHFFFAOYSA-N -1 3 330.406 2.244 40 5 EEBBHM CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1cccs1 ZINC000195125880 463998202 /nfs/dbraw/zinc/99/82/02/463998202.db2.gz YQLCZCROBAULBP-JTQLQIEISA-N -1 3 327.387 2.481 40 5 EEBBHM Cc1ccc(C)c(S(=O)(=O)[N-]CCc2nccs2)c1[N+](=O)[O-] ZINC000195579926 464082516 /nfs/dbraw/zinc/08/25/16/464082516.db2.gz UYIDUYRAKBFNIO-UHFFFAOYSA-N -1 3 341.414 2.189 40 5 EEBBHM Cc1ccc([C@H](N)c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095534182 463107262 /nfs/dbraw/zinc/10/72/62/463107262.db2.gz DPMLYKNKGRVAFR-AWEZNQCLSA-N -1 3 325.328 2.442 40 5 EEBBHM CN(CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000013673793 462899934 /nfs/dbraw/zinc/89/99/34/462899934.db2.gz SVDHGLPZGBIBBM-UHFFFAOYSA-N -1 3 335.385 2.010 40 5 EEBBHM CCOc1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000013675901 462899843 /nfs/dbraw/zinc/89/98/43/462899843.db2.gz MDGDBKBGQZESOT-UHFFFAOYSA-N -1 3 336.369 2.472 40 5 EEBBHM COc1cccc([C@H](N)c2n[nH]c(-c3ccc([O-])c([N+](=O)[O-])c3)n2)c1 ZINC000095533614 463107214 /nfs/dbraw/zinc/10/72/14/463107214.db2.gz WXSZQHBUJDXHLY-AWEZNQCLSA-N -1 3 341.327 2.142 40 5 EEBBHM Cc1ccc(C)c(S(=O)(=O)[N-]CCc2cccnc2)c1[N+](=O)[O-] ZINC000195579892 241029672 /nfs/dbraw/zinc/02/96/72/241029672.db2.gz DBMDWNCVXIXHLN-UHFFFAOYSA-N -1 3 335.385 2.128 40 5 EEBBHM N[C@@H](c1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1)c1ccc(F)cc1 ZINC000095533349 463106893 /nfs/dbraw/zinc/10/68/93/463106893.db2.gz LFMMPADDMBRLKO-CYBMUJFWSA-N -1 3 329.291 2.273 40 5 EEBBHM COc1cccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)c1 ZINC000000113865 462543126 /nfs/dbraw/zinc/54/31/26/462543126.db2.gz JQRYAIRCYZZBDC-UHFFFAOYSA-N -1 3 341.121 2.341 40 5 EEBBHM COc1cccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)c1 ZINC000000113865 462543130 /nfs/dbraw/zinc/54/31/30/462543130.db2.gz JQRYAIRCYZZBDC-UHFFFAOYSA-N -1 3 341.121 2.341 40 5 EEBBHM Cc1ccc(C)c(S(=O)(=O)[N-]CCc2cscn2)c1[N+](=O)[O-] ZINC000190007916 323466367 /nfs/dbraw/zinc/46/63/67/323466367.db2.gz GATAPBCXJMKELD-UHFFFAOYSA-N -1 3 341.414 2.189 40 5 EEBBHM COc1ccccc1NC(=O)c1n[n-]c([N+](=O)[O-])c1Br ZINC000000113858 462542905 /nfs/dbraw/zinc/54/29/05/462542905.db2.gz KLLXSCDRCBNCBU-UHFFFAOYSA-N -1 3 341.121 2.341 40 5 EEBBHM COc1ccccc1NC(=O)c1[n-]nc([N+](=O)[O-])c1Br ZINC000000113858 462542907 /nfs/dbraw/zinc/54/29/07/462542907.db2.gz KLLXSCDRCBNCBU-UHFFFAOYSA-N -1 3 341.121 2.341 40 5 EEBBHM Cc1noc(C)c1C[N-]S(=O)(=O)c1c(C)ccc(C)c1[N+](=O)[O-] ZINC000195579903 241030534 /nfs/dbraw/zinc/03/05/34/241030534.db2.gz AVXZJPRZKXGFJQ-UHFFFAOYSA-N -1 3 339.373 2.295 40 5 EEBBHM Cc1c(F)cc(S(=O)(=O)[N-]CCc2nccs2)cc1[N+](=O)[O-] ZINC000097097259 463322501 /nfs/dbraw/zinc/32/25/01/463322501.db2.gz KAGCRPDAJBIJDR-UHFFFAOYSA-N -1 3 345.377 2.020 40 5 EEBBHM Cc1ccc(OCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010544247 462820408 /nfs/dbraw/zinc/82/04/08/462820408.db2.gz VJEPYCOCFNAGNX-UHFFFAOYSA-N -1 3 336.369 2.261 40 5 EEBBHM COC(=O)c1c(C)[n-]c2coc(=O)c-2c1-c1ccccc1[N+](=O)[O-] ZINC000034102065 463426756 /nfs/dbraw/zinc/42/67/56/463426756.db2.gz NZHFIISQXLFKEF-UHFFFAOYSA-N -1 3 328.280 2.422 40 5 in-vitro EEBBHM CCc1cc(C[N-]S(=O)(=O)c2c(C)cc([N+](=O)[O-])cc2C)on1 ZINC000096451048 218834269 /nfs/dbraw/zinc/83/42/69/218834269.db2.gz BRGANBPRYHDJGQ-UHFFFAOYSA-N -1 3 339.373 2.241 40 5 EEBBHM O=C([N-]c1ncc([N+](=O)[O-])s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000104149764 204099409 /nfs/dbraw/zinc/09/94/09/204099409.db2.gz CKDCOUQFSQYSMK-UHFFFAOYSA-N -1 3 339.245 2.120 40 5 EEBBHM Nc1[n-]n(-c2ccccc2)c(=O)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000016488554 462980461 /nfs/dbraw/zinc/98/04/61/462980461.db2.gz WZDIBJCALFLZJS-CYBMUJFWSA-N -1 3 328.353 2.375 40 5 EEBBHM O=[N+]([O-])c1ccc([N-]c2nc(Cl)nc(N3CCOCC3)n2)cc1 ZINC000004255052 462630607 /nfs/dbraw/zinc/63/06/07/462630607.db2.gz OHCCRVWFAQNOKT-UHFFFAOYSA-N -1 3 336.739 2.013 40 5 EEBBHM C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)Cc1cccs1 ZINC000195304525 464036926 /nfs/dbraw/zinc/03/69/26/464036926.db2.gz QCPBJZGJSFUXMA-JTQLQIEISA-N -1 3 341.414 2.208 40 5 EEBBHM O=c1ccc([N+](=O)[O-])cn1CCSc1n[n-]c(-c2cccs2)n1 ZINC000095446169 218390099 /nfs/dbraw/zinc/39/00/99/218390099.db2.gz FHCRVCLTBULTAU-UHFFFAOYSA-N -1 3 349.397 2.395 40 5 EEBBHM CCOc1ccccc1C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000030751561 463310626 /nfs/dbraw/zinc/31/06/26/463310626.db2.gz BUBKBWGTPSSHKK-UHFFFAOYSA-N -1 3 336.369 2.472 40 5 EEBBHM C=Cn1nnc([N-]C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1 ZINC000010119649 462813239 /nfs/dbraw/zinc/81/32/39/462813239.db2.gz KPKQKFWVTVYBDE-UHFFFAOYSA-N -1 3 326.272 2.194 40 5 EEBBHM COC(=O)c1c(C)[n-]c2coc(=O)c-2c1-c1cccc([N+](=O)[O-])c1 ZINC000033853243 463425921 /nfs/dbraw/zinc/42/59/21/463425921.db2.gz UNUPIHCTFMPTBT-UHFFFAOYSA-N -1 3 328.280 2.422 40 5 EEBBHM Cc1cnc([C@H](C)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000186732323 323446113 /nfs/dbraw/zinc/44/61/13/323446113.db2.gz VKDZRMZHHDDSDQ-SECBINFHSA-N -1 3 341.414 2.442 40 5 EEBBHM Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]Cc2ccncc2)c1 ZINC000096500054 463290140 /nfs/dbraw/zinc/29/01/40/463290140.db2.gz IYEDSMDLHZXBDA-UHFFFAOYSA-N -1 3 341.776 2.430 40 5 EEBBHM CCOc1cc(C=Cc2[n-]c3ncnn3c(=O)c2[N+](=O)[O-])ccc1O ZINC000016688757 462986954 /nfs/dbraw/zinc/98/69/54/462986954.db2.gz QZUQIFTVYSHOJP-HWKANZROSA-N -1 3 343.299 2.013 40 5 EEBBHM O=C(c1cccc([O-])c1)N1CCN(Cc2csc([N+](=O)[O-])c2)CC1 ZINC000096444950 463269426 /nfs/dbraw/zinc/26/94/26/463269426.db2.gz JGUVINPGAQDHGG-UHFFFAOYSA-N -1 3 347.396 2.320 40 5 EEBBHM Cc1ccccc1OCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000056139366 214360661 /nfs/dbraw/zinc/36/06/61/214360661.db2.gz FFHPCFGELKIHRR-UHFFFAOYSA-N -1 3 336.369 2.261 40 5 EEBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOCc1ccccc1 ZINC000080799466 217333284 /nfs/dbraw/zinc/33/32/84/217333284.db2.gz CJIQXRMDTPHBHN-UHFFFAOYSA-N -1 3 336.369 2.090 40 5 EEBBHM O=[N+]([O-])c1ccc[n-]c1=NNC(=S)NCCCc1ccccc1 ZINC000408588816 466682241 /nfs/dbraw/zinc/68/22/41/466682241.db2.gz ZFZAKSACYXSZFC-UHFFFAOYSA-N -1 3 331.401 2.414 40 5 EEBBHM COc1ccc([C@@H](N)c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095533757 463106538 /nfs/dbraw/zinc/10/65/38/463106538.db2.gz LEDLQEVUTYIGLY-CQSZACIVSA-N -1 3 341.327 2.142 40 5 EEBBHM COc1ccc([C@@H](N)c2n[nH]c(-c3ccc([O-])c([N+](=O)[O-])c3)n2)cc1 ZINC000095533757 463106544 /nfs/dbraw/zinc/10/65/44/463106544.db2.gz LEDLQEVUTYIGLY-CQSZACIVSA-N -1 3 341.327 2.142 40 5 EEBBHM Cc1ccc(NC(=O)C[C@H](NCc2ccco2)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000039880944 292147962 /nfs/dbraw/zinc/14/79/62/292147962.db2.gz BDVGBEZGSONONB-ZDUSSCGKSA-N -1 3 347.327 2.068 40 5 EEBBHM