smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)sc2c1CCCC2 ZINC000014401703 559165596 /nfs/dbraw/zinc/16/55/96/559165596.db2.gz KWXSKWOAHBMILA-UHFFFAOYSA-N 0 2 410.473 3.431 40 5 HGBBLN COc1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000409317028 559247541 /nfs/dbraw/zinc/24/75/41/559247541.db2.gz OEFWXXMLOMCHRW-UTCJRWHESA-N 0 2 400.303 3.143 40 5 HGBBLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408964874 560658968 /nfs/dbraw/zinc/65/89/68/560658968.db2.gz SXVIHAAOYRDDHB-SXGWCWSVSA-N 0 2 413.411 3.284 40 5 HGBBLN COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000223653148 569030836 /nfs/dbraw/zinc/03/08/36/569030836.db2.gz XGUXCJYICKZTHY-UHFFFAOYSA-N 0 2 408.432 3.278 40 5 HGBBLN O=c1nc(C=Cc2cc([N+](=O)[O-])ccc2O)cc(C=Cc2cc([N+](=O)[O-])ccc2O)[nH]1 ZINC000016385624 569040193 /nfs/dbraw/zinc/04/01/93/569040193.db2.gz YCWXNUVEKZPING-ZPUQHVIOSA-N 0 2 422.353 3.338 40 5 HGBBLN COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C1=O ZINC000205674995 558970459 /nfs/dbraw/zinc/97/04/59/558970459.db2.gz SUMDIOHKPYNBCR-OVCLIPMQSA-N 0 2 402.384 3.373 40 5 HGBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408568301 559218627 /nfs/dbraw/zinc/21/86/27/559218627.db2.gz SXNKMHKJAAVMSL-UOAUAQBLSA-N 0 2 423.469 3.148 40 5 HGBBLN O=C(CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000016920791 569267439 /nfs/dbraw/zinc/26/74/39/569267439.db2.gz LZUCMPAXQBDTLU-CHHVJCJISA-N 0 2 417.374 3.115 40 5 HGBBLN CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408566451 559218351 /nfs/dbraw/zinc/21/83/51/559218351.db2.gz OFOLGAZSUXBJCX-GJULWVSJSA-N 0 2 411.458 3.006 40 5 HGBBLN CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408566452 559218450 /nfs/dbraw/zinc/21/84/50/559218450.db2.gz OFOLGAZSUXBJCX-GNSUPJDDSA-N 0 2 411.458 3.006 40 5 HGBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408568297 559218643 /nfs/dbraw/zinc/21/86/43/559218643.db2.gz SXNKMHKJAAVMSL-OOIKZJQMSA-N 0 2 423.469 3.148 40 5 HGBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408568295 559218756 /nfs/dbraw/zinc/21/87/56/559218756.db2.gz SXNKMHKJAAVMSL-HWLQVEPHSA-N 0 2 423.469 3.148 40 5 HGBBLN Cn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccccc1Cl ZINC000409154371 559242307 /nfs/dbraw/zinc/24/23/07/559242307.db2.gz NVMNAVFGDQJLEX-UHFFFAOYSA-N 0 2 419.850 3.480 40 5 HGBBLN Cc1cccc(OCc2nn(CC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)c(=S)o2)c1 ZINC000409150714 559242430 /nfs/dbraw/zinc/24/24/30/559242430.db2.gz DJPVHFMOPYLHEV-UHFFFAOYSA-N 0 2 416.415 3.346 40 5 HGBBLN COC(=O)c1c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000020452091 568608796 /nfs/dbraw/zinc/60/87/96/568608796.db2.gz PWKAEDSMGHLMAW-UHFFFAOYSA-N 0 2 410.473 3.264 40 5 HGBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225707886 568779330 /nfs/dbraw/zinc/77/93/30/568779330.db2.gz KMIRRZHWVDRFES-UHFFFAOYSA-N 0 2 423.472 3.362 40 5 HGBBLN O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000032119067 526967719 /nfs/dbraw/zinc/96/77/19/526967719.db2.gz GLKVCYCWPMOFPM-UHFFFAOYSA-N 0 2 416.242 3.499 40 5 HGBBLN O=C(CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2O)C1=O)Nc1ccccc1F ZINC000408931250 559232316 /nfs/dbraw/zinc/23/23/16/559232316.db2.gz IZVRNBSFIKIEDR-ZSOIEALJSA-N 0 2 417.374 3.115 40 5 HGBBLN O=C(CSc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408994572 560663159 /nfs/dbraw/zinc/66/31/59/560663159.db2.gz ZSFSZSJBUVQBAT-CXAGYDPISA-N 0 2 419.484 3.114 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccccc3F)c3ccccc23)[nH]1 ZINC000006423084 569332071 /nfs/dbraw/zinc/33/20/71/569332071.db2.gz AKHNXKHNVMSLTR-MDZDMXLPSA-N 0 2 406.373 3.284 40 5 HGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1 ZINC000034719115 557015852 /nfs/dbraw/zinc/01/58/52/557015852.db2.gz GLAIRPVSIUHLHR-WEVVVXLNSA-N 0 2 423.381 3.090 40 5 HGBBLN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Cl ZINC000408569427 559218408 /nfs/dbraw/zinc/21/84/08/559218408.db2.gz WTRRYCKQJQRFBX-HKJQZYRSSA-N 0 2 413.861 3.403 40 5 HGBBLN O=C(Cn1nc(COc2ccccc2)oc1=S)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000409163969 559243341 /nfs/dbraw/zinc/24/33/41/559243341.db2.gz ALQJQQPTEUZYHG-UHFFFAOYSA-N 0 2 402.388 3.037 40 5 HGBBLN O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O)Nc1cccc(F)c1 ZINC000409239588 559246681 /nfs/dbraw/zinc/24/66/81/559246681.db2.gz ZKQJXKCXAWFSIM-VGOFMYFVSA-N 0 2 417.374 3.115 40 5 HGBBLN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccc([N+](=O)[O-])c3O)C2=O)c1 ZINC000408931522 560655027 /nfs/dbraw/zinc/65/50/27/560655027.db2.gz MRXBNKOCPZSXSG-DHDCSXOGSA-N 0 2 413.411 3.284 40 5 HGBBLN COC(=O)c1c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000006362253 569331745 /nfs/dbraw/zinc/33/17/45/569331745.db2.gz ZHMFGMDAPOCKIF-UHFFFAOYSA-N 0 2 410.473 3.431 40 5 HGBBLN O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1F ZINC000034910324 568832471 /nfs/dbraw/zinc/83/24/71/568832471.db2.gz VOUUTNIAPXTDBA-NVNXTCNLSA-N 0 2 417.374 3.115 40 5 HGBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Br)ccc1OC ZINC000016099643 569028895 /nfs/dbraw/zinc/02/88/95/569028895.db2.gz XLDGVSQVKLPAFX-UHFFFAOYSA-N 0 2 417.237 3.175 40 5 HGBBLN COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000223644707 569030697 /nfs/dbraw/zinc/03/06/97/569030697.db2.gz XLVASERPHPCRNY-UHFFFAOYSA-N 0 2 408.432 3.278 40 5 HGBBLN Cc1ccc(OCCOc2cccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])c2)cc1 ZINC000033880405 569351477 /nfs/dbraw/zinc/35/14/77/569351477.db2.gz NWRCSGPMRYXTLI-JXMROGBWSA-N 0 2 409.398 3.320 40 5 HGBBLN COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408569428 559218435 /nfs/dbraw/zinc/21/84/35/559218435.db2.gz WTRRYCKQJQRFBX-KRQVXIAISA-N 0 2 413.861 3.403 40 5 HGBBLN Cc1cc(I)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000033934444 560544513 /nfs/dbraw/zinc/54/45/13/560544513.db2.gz LGPVXHMUXNOFRS-UHFFFAOYSA-N 0 2 418.212 3.309 40 5 HGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 ZINC000033460050 569350555 /nfs/dbraw/zinc/35/05/55/569350555.db2.gz VQOYYEQCFCAARY-CSKARUKUSA-N 0 2 423.381 3.172 40 5 HGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000032689352 521985624 /nfs/dbraw/zinc/98/56/24/521985624.db2.gz LKIJFFOOBPMXBK-VURMDHGXSA-N 0 2 413.361 3.281 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000409315659 559247559 /nfs/dbraw/zinc/24/75/59/559247559.db2.gz WIAPMJQULIYOPL-JXMROGBWSA-N 0 2 410.342 3.454 40 5 HGBBLN Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000408963124 560658677 /nfs/dbraw/zinc/65/86/77/560658677.db2.gz MUFNXTSAEFCYIK-SXGWCWSVSA-N 0 2 413.411 3.284 40 5 HGBBLN COc1ccc(Oc2cc([N+](=O)[O-])cc(N3C(=O)[C@H]4[C@H]5CC[C@H](O5)[C@@H]4C3=O)c2)cc1 ZINC000013960412 559034452 /nfs/dbraw/zinc/03/44/52/559034452.db2.gz XNGUJDZEBTVAIX-RDGPPVDQSA-N 0 2 410.382 3.063 40 5 HGBBLN COc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408569426 559218779 /nfs/dbraw/zinc/21/87/79/559218779.db2.gz WTRRYCKQJQRFBX-GZMOKQHVSA-N 0 2 413.861 3.403 40 5 HGBBLN O=C(CSc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408994576 559235993 /nfs/dbraw/zinc/23/59/93/559235993.db2.gz ZSFSZSJBUVQBAT-GUYCJALGSA-N 0 2 419.484 3.114 40 5 HGBBLN Cc1ccccc1OCc1nn(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(=S)o1 ZINC000409171457 559243521 /nfs/dbraw/zinc/24/35/21/559243521.db2.gz BQSPPOIZHJJVMW-UHFFFAOYSA-N 0 2 416.415 3.346 40 5 HGBBLN COc1ccc(C(=O)Oc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000409319152 560709545 /nfs/dbraw/zinc/70/95/45/560709545.db2.gz BCUIKMOQLDAXPN-WCIBSUBMSA-N 0 2 409.354 3.194 40 5 HGBBLN CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408566454 559218571 /nfs/dbraw/zinc/21/85/71/559218571.db2.gz OFOLGAZSUXBJCX-ZAOYMGCJSA-N 0 2 411.458 3.006 40 5 HGBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000408603214 559220723 /nfs/dbraw/zinc/22/07/23/559220723.db2.gz BMOWNDQNSYRCMI-LJQANCHMSA-N 0 2 415.421 3.098 40 5 HGBBLN O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000032119225 526995991 /nfs/dbraw/zinc/99/59/91/526995991.db2.gz YAPWRNOLQPOPCB-UHFFFAOYSA-N 0 2 416.242 3.499 40 5 HGBBLN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3O)C2=O)c1 ZINC000408933198 559232611 /nfs/dbraw/zinc/23/26/11/559232611.db2.gz IIPSIMASBGVFNO-SXGWCWSVSA-N 0 2 413.411 3.284 40 5 HGBBLN CCCn1c2ccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2sc1=O ZINC000225725675 568779730 /nfs/dbraw/zinc/77/97/30/568779730.db2.gz QCZMRVVQPSIKCE-UHFFFAOYSA-N 0 2 423.472 3.191 40 5 HGBBLN Cc1ccc(Cn2cc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])c3ccccc32)cc1 ZINC000006415386 569332004 /nfs/dbraw/zinc/33/20/04/569332004.db2.gz WYVQEISVTLLBNK-ZHACJKMWSA-N 0 2 402.410 3.453 40 5 HGBBLN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000033652047 568698056 /nfs/dbraw/zinc/69/80/56/568698056.db2.gz JHPYOKPTYDOYLW-NVNXTCNLSA-N 0 2 401.356 3.445 40 5 HGBBLN Cc1ccc(OCCOc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000033779788 569351316 /nfs/dbraw/zinc/35/13/16/569351316.db2.gz AMRUQLUBPSHNSV-IZZDOVSWSA-N 0 2 409.398 3.320 40 5 HGBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000408603208 559220702 /nfs/dbraw/zinc/22/07/02/559220702.db2.gz BMOWNDQNSYRCMI-IBGZPJMESA-N 0 2 415.421 3.098 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(Oc3nc(Cl)ncc3F)c2)[nH]1 ZINC000409327698 559247874 /nfs/dbraw/zinc/24/78/74/559247874.db2.gz WIXRPJFXIXAEME-PLNGDYQASA-N 0 2 405.729 3.341 40 5 HGBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000107836781 569353028 /nfs/dbraw/zinc/35/30/28/569353028.db2.gz BKNXZYVIRZVSMW-XCVCLJGOSA-N 0 2 413.773 3.014 40 5 HGBBLN COc1ccc(Br)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000007053324 523507983 /nfs/dbraw/zinc/50/79/83/523507983.db2.gz VRBJNDUBPZDQBE-UHFFFAOYSA-N 0 2 401.238 3.475 40 5 HGBBLN Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)o1 ZINC000409161258 559243349 /nfs/dbraw/zinc/24/33/49/559243349.db2.gz ZWVHTFWQYWTGTE-UHFFFAOYSA-N 0 2 416.415 3.302 40 5 HGBBLN O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 ZINC000409231770 559246707 /nfs/dbraw/zinc/24/67/07/559246707.db2.gz MDYLCCYETNOOEQ-VIZOYTHASA-N 0 2 417.374 3.115 40 5 HGBBLN CCOc1ccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000408995487 560662613 /nfs/dbraw/zinc/66/26/13/560662613.db2.gz JQUPICCCMLFPNU-WJDWOHSUSA-N 0 2 413.411 3.375 40 5 HGBBLN O=c1nc2n(-c3ccc(Cl)c(Cl)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 ZINC000059497776 568708210 /nfs/dbraw/zinc/70/82/10/568708210.db2.gz KDHQSXNRDOCPCK-UHFFFAOYSA-N 0 2 403.181 3.394 40 5 HGBBLN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000059014085 568881787 /nfs/dbraw/zinc/88/17/87/568881787.db2.gz RSFKTOLQMQPMGM-UHFFFAOYSA-N 0 2 418.456 3.033 40 5 HGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccc(C)c1 ZINC000033720168 569351124 /nfs/dbraw/zinc/35/11/24/569351124.db2.gz MHEMUOGEVKBIHY-SOFGYWHQSA-N 0 2 423.381 3.090 40 5 HGBBLN COc1ccc(Br)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000216142411 558754283 /nfs/dbraw/zinc/75/42/83/558754283.db2.gz QSRIJOKWJRTTPN-UHFFFAOYSA-N 0 2 401.238 3.475 40 5 HGBBLN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Cl ZINC000408569429 559218184 /nfs/dbraw/zinc/21/81/84/559218184.db2.gz WTRRYCKQJQRFBX-SFFNPBHPSA-N 0 2 413.861 3.403 40 5 HGBBLN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])o1 ZINC000409316453 559247649 /nfs/dbraw/zinc/24/76/49/559247649.db2.gz XUMUCYWEMSREBN-UTCJRWHESA-N 0 2 400.303 3.143 40 5 HGBBLN O=C(CSc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408994577 560663126 /nfs/dbraw/zinc/66/31/26/560663126.db2.gz ZSFSZSJBUVQBAT-SUMWQHHRSA-N 0 2 419.484 3.114 40 5 HGBBLN COc1ccc(S(=O)(=O)Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000005395377 560578954 /nfs/dbraw/zinc/57/89/54/560578954.db2.gz JHHWBYQRZKAYDO-UHFFFAOYSA-N 0 2 403.372 3.466 40 5 HGBBLN O=C1N/C(=C/c2cccc([N+](=O)[O-])c2O)C(=O)N1Cc1ccc(Br)cc1 ZINC000111505575 568431648 /nfs/dbraw/zinc/43/16/48/568431648.db2.gz SFCMUKCMSVAJHS-MDWZMJQESA-N 0 2 418.203 3.156 40 5 HGBBLN O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1 ZINC000408965927 560659130 /nfs/dbraw/zinc/65/91/30/560659130.db2.gz XQDWHTLZWXQNAY-NVNXTCNLSA-N 0 2 417.374 3.115 40 5 HGBBLN Cc1cc2nc3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4O)c(=O)n3c2cc1C ZINC000409392862 560719264 /nfs/dbraw/zinc/71/92/64/560719264.db2.gz OBLQUFFGZHUWGH-UUASQNMZSA-N 0 2 401.831 3.341 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)[nH]1 ZINC000035377441 557700761 /nfs/dbraw/zinc/70/07/61/557700761.db2.gz QDJHOXXGXVFMLC-GORDUTHDSA-N 0 2 404.722 3.376 40 5 HGBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000408613167 559221568 /nfs/dbraw/zinc/22/15/68/559221568.db2.gz XSYNVYLQGPAUFH-LJQANCHMSA-N 0 2 415.421 3.098 40 5 HGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OC ZINC000409318149 560709475 /nfs/dbraw/zinc/70/94/75/560709475.db2.gz TWXXUMYZOIXGJF-PLNGDYQASA-N 0 2 412.196 3.136 40 5 HGBBLN Cc1ccccc1NC(=O)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000409325147 560710890 /nfs/dbraw/zinc/71/08/90/560710890.db2.gz XDTSQDCLYLNLDB-DHZHZOJOSA-N 0 2 422.397 3.292 40 5 HGBBLN CCOc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000409322575 559247854 /nfs/dbraw/zinc/24/78/54/559247854.db2.gz KQNGDRRWJYUFKH-PLNGDYQASA-N 0 2 412.196 3.136 40 5 HGBBLN Cc1c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1 ZINC000006414894 569331962 /nfs/dbraw/zinc/33/19/62/569331962.db2.gz BFMPMZDXTHHMEX-VAWYXSNFSA-N 0 2 402.410 3.453 40 5 HGBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccccc1Cl ZINC000033375222 569350471 /nfs/dbraw/zinc/35/04/71/569350471.db2.gz ISUQRIKWSHTCSL-JXMROGBWSA-N 0 2 413.773 3.427 40 5 HGBBLN O=C1N/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1Cc1ccc(Br)cc1 ZINC000408930239 560655483 /nfs/dbraw/zinc/65/54/83/560655483.db2.gz UNKNFTWUHAKHBY-RIYZIHGNSA-N 0 2 418.203 3.156 40 5 HGBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 ZINC000223768151 569031538 /nfs/dbraw/zinc/03/15/38/569031538.db2.gz BCFGBQKGCSVLLS-UHFFFAOYSA-N 0 2 411.461 3.085 40 5 HGBBLN CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408566453 559218554 /nfs/dbraw/zinc/21/85/54/559218554.db2.gz OFOLGAZSUXBJCX-LVWPNOBMSA-N 0 2 411.458 3.006 40 5 HGBBLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)s2)cc1 ZINC000225882571 568783824 /nfs/dbraw/zinc/78/38/24/568783824.db2.gz PCJWROLUZPSAJE-UHFFFAOYSA-N 0 2 406.445 3.231 40 5 HGBBLN O=C(CSc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408994574 559236967 /nfs/dbraw/zinc/23/69/67/559236967.db2.gz ZSFSZSJBUVQBAT-DYVFJYSZSA-N 0 2 419.484 3.114 40 5 HGBBLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cc1 ZINC000225685673 568778816 /nfs/dbraw/zinc/77/88/16/568778816.db2.gz LWUIBYWDXJOLLP-UHFFFAOYSA-N 0 2 406.445 3.231 40 5 HGBBLN CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408568305 559218355 /nfs/dbraw/zinc/21/83/55/559218355.db2.gz SXNKMHKJAAVMSL-XKPYVIEYSA-N 0 2 423.469 3.148 40 5 HGBBLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000408613811 559221546 /nfs/dbraw/zinc/22/15/46/559221546.db2.gz YHHPSXGLELLSIB-UHFFFAOYSA-N 0 2 410.473 3.431 40 5 HGBBLN Cc1ccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000409318237 559247628 /nfs/dbraw/zinc/24/76/28/559247628.db2.gz VFQQQUGITPDXKL-WDZFZDKYSA-N 0 2 422.397 3.292 40 5 HGBBLN O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000016921495 569267474 /nfs/dbraw/zinc/26/74/74/569267474.db2.gz OPVSMLQBOOBLRT-QPEQYQDCSA-N 0 2 405.413 3.037 40 5 HGBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000408613157 559221558 /nfs/dbraw/zinc/22/15/58/559221558.db2.gz XROLWQRVLKXUPR-SFHVURJKSA-N 0 2 415.421 3.098 40 5 HGBBLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3C)c(Cl)cc21 ZINC000223366258 568988006 /nfs/dbraw/zinc/98/80/06/568988006.db2.gz SWRUQRWAJFKAAW-UHFFFAOYSA-N 0 2 411.823 3.285 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)[nH]1 ZINC000007098729 569336853 /nfs/dbraw/zinc/33/68/53/569336853.db2.gz HFLSWMCSSDFNQT-JXMROGBWSA-N 0 2 406.373 3.284 40 5 HGBBLN O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O)Nc1cccc(F)c1 ZINC000409232711 559245701 /nfs/dbraw/zinc/24/57/01/559245701.db2.gz OYTSOCYUUVMSSS-VIZOYTHASA-N 0 2 417.374 3.115 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)[nH]1 ZINC000409311608 560708814 /nfs/dbraw/zinc/70/88/14/560708814.db2.gz BIZWZKDINUODAC-YHYXMXQVSA-N 0 2 410.342 3.454 40 5 HGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)[nH]1 ZINC000409333058 560710645 /nfs/dbraw/zinc/71/06/45/560710645.db2.gz ICKNADPADRUGKZ-TWGQIWQCSA-N 0 2 410.342 3.454 40 5 HGBBLN O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000016920379 569267427 /nfs/dbraw/zinc/26/74/27/569267427.db2.gz NDAHDRRICDCVFA-CHHVJCJISA-N 0 2 417.374 3.115 40 5 HGBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000408613164 559221556 /nfs/dbraw/zinc/22/15/56/559221556.db2.gz XSYNVYLQGPAUFH-IBGZPJMESA-N 0 2 415.421 3.098 40 5 HGBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000408613154 559221583 /nfs/dbraw/zinc/22/15/83/559221583.db2.gz XROLWQRVLKXUPR-GOSISDBHSA-N 0 2 415.421 3.098 40 5 HGBBLN Cc1ccc(OCc2nn(CC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)c(=S)o2)cc1 ZINC000409162965 559243214 /nfs/dbraw/zinc/24/32/14/559243214.db2.gz KCDHWQUJCLYKBL-UHFFFAOYSA-N 0 2 416.415 3.346 40 5 HGBBLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3C)c(Cl)cc21 ZINC000223366742 568987924 /nfs/dbraw/zinc/98/79/24/568987924.db2.gz ZBLGHGADMQTVDP-UHFFFAOYSA-N 0 2 411.823 3.285 40 5 HGBBLN