smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N2CCC(NCc3cc(OC)c(OCC(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC001327238575 1066314239 /nfs/dbraw/zinc/31/42/39/1066314239.db2.gz MHIPZDVAOAKAJS-UHFFFAOYSA-N 0 3 469.460 4.312 20 5 JIBDHN CC[NH+](CC)C1CCN(c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])CC1 ZINC001319087942 1067066609 /nfs/dbraw/zinc/06/66/09/1067066609.db2.gz DNBFDUCZZSAPDZ-UHFFFAOYSA-N 0 3 460.600 4.323 20 5 JIBDHN CSc1ccc([N+](=O)[O-])cc1C(=O)N(CCN(C)C)Cc1ccc(Br)cc1 ZINC001352862825 1067772555 /nfs/dbraw/zinc/77/25/55/1067772555.db2.gz OUYGDMZJRSJVGI-UHFFFAOYSA-N 0 3 452.374 4.283 20 5 JIBDHN CCOC(=O)c1c2c(sc1NC(=O)Cc1cccc([N+](=O)[O-])c1C)C(C)(C)NC(C)(C)C2 ZINC001354710272 1067055990 /nfs/dbraw/zinc/05/59/90/1067055990.db2.gz CFKUNJMWBMBWQE-UHFFFAOYSA-N 0 3 459.568 4.482 20 5 JIBDHN Cn1cc(CN2CC[C@H]3CN(c4nc5ccccc5cc4COc4ccccc4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164764958 721243634 /nfs/dbraw/zinc/24/36/34/721243634.db2.gz QLKVBXBPFYFKBA-UPVQGACJSA-N 0 3 498.587 4.414 20 5 JIBDHN CC(C)N(C)Cc1cc(O[C@H]2CCN(c3ncnc4c(Cl)cc([N+](=O)[O-])cc43)C2)ccn1 ZINC001351117372 1067048269 /nfs/dbraw/zinc/04/82/69/1067048269.db2.gz LUKOWVHTHUFQQK-SFHVURJKSA-N 0 3 456.934 4.084 20 5 JIBDHN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)N(CCc3ccccc3)CCN(C)C)cc2[N+](=O)[O-])C1 ZINC001354030275 1068845915 /nfs/dbraw/zinc/84/59/15/1068845915.db2.gz XJAOITCLSIQLSW-NHCUHLMSSA-N 0 3 452.599 4.324 20 5 JIBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164911236 721738374 /nfs/dbraw/zinc/73/83/74/721738374.db2.gz JCDXZMKMPCRGPS-OAQYLSRUSA-N 0 3 474.899 4.324 20 5 JIBDHN Cn1cc([C@@H]2CN(C)CC[C@@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2Sc2cccs2)cn1 ZINC000849565849 1069216562 /nfs/dbraw/zinc/21/65/62/1069216562.db2.gz WSUDJMBTGYMQJT-IRXDYDNUSA-N 0 3 457.581 4.215 20 5 JIBDHN Cc1ccc(-c2nc3sccc3c(N3C[C@@H]4CCN(Cc5cnn(C)c5)C[C@H]4C3)n2)cc1[N+](=O)[O-] ZINC001164769349 721201965 /nfs/dbraw/zinc/20/19/65/721201965.db2.gz MDVSKMCNTAEIRC-PMACEKPBSA-N 0 3 489.605 4.267 20 5 JIBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@H]4C3)nn2)ccc1Cl ZINC001164909197 721561556 /nfs/dbraw/zinc/56/15/56/721561556.db2.gz SVFSHXTVHNJZEP-HKUYNNGSSA-N 0 3 469.904 4.186 20 5 JIBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@@H]4C3)nn2)ccc1Cl ZINC001164909199 721561857 /nfs/dbraw/zinc/56/18/57/721561857.db2.gz SVFSHXTVHNJZEP-MJGOQNOKSA-N 0 3 469.904 4.186 20 5 JIBDHN Cc1cccc(-c2nnc(N(Cc3ccc([N+](=O)[O-])cc3)C(C)C)n2CCN2CC=CCC2)n1 ZINC001492504348 1066319858 /nfs/dbraw/zinc/31/98/58/1066319858.db2.gz SCKUOPVIKXWNFZ-UHFFFAOYSA-N 0 3 461.570 4.234 20 5 JIBDHN CSc1ccc([N+](=O)[O-])c(C(=O)N(CCN(C)C)Cc2ccc(Br)cc2)c1 ZINC001352858049 1067768128 /nfs/dbraw/zinc/76/81/28/1067768128.db2.gz DWMSZLIMPUOUBI-UHFFFAOYSA-N 0 3 452.374 4.283 20 5 JIBDHN CCCN(C(=O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN(Cc2ccccc2)C1 ZINC001357521959 1067863991 /nfs/dbraw/zinc/86/39/91/1067863991.db2.gz XACZTNRGEYPYAB-JOCHJYFZSA-N 0 3 454.527 4.339 20 5 JIBDHN CC(C)N1CC[C@@H](C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@H](c2cnn(C)c2)C1 ZINC000849490897 1069057600 /nfs/dbraw/zinc/05/76/00/1069057600.db2.gz QLJRMLWGAMZSQQ-RPWUZVMVSA-N 0 3 491.548 4.000 20 5 JIBDHN COc1ccc(-c2ccc(CN[C@H](C)CN3CCN(c4ccccc4)CC3)o2)c([N+](=O)[O-])c1 ZINC001200683599 1069276514 /nfs/dbraw/zinc/27/65/14/1069276514.db2.gz XXUFAYLIPUDWRK-LJQANCHMSA-N 0 3 450.539 4.164 20 5 JIBDHN CCCN(C(=O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1CCCN(Cc2ccccc2)C1 ZINC001357521961 1067863966 /nfs/dbraw/zinc/86/39/66/1067863966.db2.gz XACZTNRGEYPYAB-QFIPXVFZSA-N 0 3 454.527 4.339 20 5 JIBDHN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)c2c1 ZINC001164906684 721696033 /nfs/dbraw/zinc/69/60/33/721696033.db2.gz OMUYNYZPCBELEC-NRFANRHFSA-N 0 3 474.899 4.324 20 5 JIBDHN Cc1cc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164913154 721729224 /nfs/dbraw/zinc/72/92/24/721729224.db2.gz ULNHOTJHNZTQCQ-DEOSSOPVSA-N 0 3 480.519 4.493 20 5 JIBDHN CC(C)N(C)Cc1cc(O[C@@H]2CCN(c3ncnc4c(Cl)cc([N+](=O)[O-])cc43)C2)ccn1 ZINC001351117371 1067048413 /nfs/dbraw/zinc/04/84/13/1067048413.db2.gz LUKOWVHTHUFQQK-GOSISDBHSA-N 0 3 456.934 4.084 20 5 JIBDHN CC(C)N1CC[C@H](C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@@H](c2cnn(C)c2)C1 ZINC000849490895 1069058564 /nfs/dbraw/zinc/05/85/64/1069058564.db2.gz QLJRMLWGAMZSQQ-BJKOFHAPSA-N 0 3 491.548 4.000 20 5 JIBDHN CC(C)N1CC[C@@H](C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@@H](c2cnn(C)c2)C1 ZINC000849490896 1069058573 /nfs/dbraw/zinc/05/85/73/1069058573.db2.gz QLJRMLWGAMZSQQ-DNQXCXABSA-N 0 3 491.548 4.000 20 5 JIBDHN COc1ccc(-c2ccc(CN[C@H](C)[C@@H]3CN(Cc4ccccc4)CCO3)o2)c([N+](=O)[O-])c1 ZINC001200702720 1069327323 /nfs/dbraw/zinc/32/73/23/1069327323.db2.gz FQFSDUMPJSPHSX-CJAUYULYSA-N 0 3 451.523 4.243 20 5 JIBDHN COc1ccc(-c2ccc(CN[C@@H](C)CN3CCN(c4ccccc4)CC3)o2)c([N+](=O)[O-])c1 ZINC001200683598 1069276188 /nfs/dbraw/zinc/27/61/88/1069276188.db2.gz XXUFAYLIPUDWRK-IBGZPJMESA-N 0 3 450.539 4.164 20 5 JIBDHN CN(C)CCN(Cc1cccc(Cl)c1)C(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-] ZINC001352864766 1067772845 /nfs/dbraw/zinc/77/28/45/1067772845.db2.gz XKJRMPTXXHBGDD-UHFFFAOYSA-N 0 3 459.852 4.393 20 5 JIBDHN Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)CSc1ccccc1[N+](=O)[O-] ZINC001356622785 1067794163 /nfs/dbraw/zinc/79/41/63/1067794163.db2.gz BWBZKCDGVYBVQP-LJQANCHMSA-N 0 3 451.552 4.278 20 5 JIBDHN COc1cc(C(=O)NC[C@@H]2CCCN(C)[C@H]2c2cccs2)c([N+](=O)[O-])cc1OC(F)F ZINC001354209149 1068979134 /nfs/dbraw/zinc/97/91/34/1068979134.db2.gz DJXDGUOVZWIHIR-KPZWWZAWSA-N 0 3 455.483 4.079 20 5 JIBDHN CC(C)N1CC[C@H](C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@H](c2cnn(C)c2)C1 ZINC000849490898 1069057375 /nfs/dbraw/zinc/05/73/75/1069057375.db2.gz QLJRMLWGAMZSQQ-ZEQRLZLVSA-N 0 3 491.548 4.000 20 5 JIBDHN O=C(c1ccc2c(c1[N+](=O)[O-])OCCCO2)N(CCN1CCCC1)Cc1ccc(Cl)cc1 ZINC001352881725 1067781283 /nfs/dbraw/zinc/78/12/83/1067781283.db2.gz XIHHHIBCKRWWJW-UHFFFAOYSA-N 0 3 459.930 4.148 20 5 JIBDHN CSc1cccc(N(C(=O)c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C2CCN(C)CC2)c1 ZINC001353441467 1068137214 /nfs/dbraw/zinc/13/72/14/1068137214.db2.gz BGFVMMJZFBGYRS-UHFFFAOYSA-N 0 3 451.552 4.243 20 5 JIBDHN COc1cc(C(=O)NC[C@@H]2CCCN(C)[C@@H]2c2cccs2)c([N+](=O)[O-])cc1OC(F)F ZINC001354209151 1068979364 /nfs/dbraw/zinc/97/93/64/1068979364.db2.gz DJXDGUOVZWIHIR-SGTLLEGYSA-N 0 3 455.483 4.079 20 5 JIBDHN Cn1cc([C@@H]2CN(C)CC[C@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2Sc2cccs2)cn1 ZINC000849565850 1069216547 /nfs/dbraw/zinc/21/65/47/1069216547.db2.gz WSUDJMBTGYMQJT-SJORKVTESA-N 0 3 457.581 4.215 20 5 JIBDHN COc1ccc(-c2ccc(CN[C@H](C)[C@H]3CN(Cc4ccccc4)CCO3)o2)c([N+](=O)[O-])c1 ZINC001200702721 1069327557 /nfs/dbraw/zinc/32/75/57/1069327557.db2.gz FQFSDUMPJSPHSX-IQGLISFBSA-N 0 3 451.523 4.243 20 5 JIBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@@H]4C3)nn2)ccc1Cl ZINC001164909198 721562106 /nfs/dbraw/zinc/56/21/06/721562106.db2.gz SVFSHXTVHNJZEP-IEBWSBKVSA-N 0 3 469.904 4.186 20 5 JIBDHN COc1cc(C(=O)NC[C@H]2CCCN(C)[C@@H]2c2cccs2)c([N+](=O)[O-])cc1OC(F)F ZINC001354209152 1068979281 /nfs/dbraw/zinc/97/92/81/1068979281.db2.gz DJXDGUOVZWIHIR-XIKOKIGWSA-N 0 3 455.483 4.079 20 5 JIBDHN CC(C)(C)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)c2ccccn2)CC1 ZINC001359594012 1070039824 /nfs/dbraw/zinc/03/98/24/1070039824.db2.gz KOGHRDQSSMBEAA-UHFFFAOYSA-N 0 3 463.586 4.147 20 5 JIBDHN O=[N+]([O-])c1cccc(-c2nnc(N3CCN(C4CCCC4)CC3)n2CCSC(F)(F)F)c1 ZINC001316582988 1066600373 /nfs/dbraw/zinc/60/03/73/1066600373.db2.gz RWUSGEGSIAXKQW-UHFFFAOYSA-N 0 3 470.521 4.171 20 5 JIBDHN O=C(CCCN1CCN(c2ccccc2)CC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC001349428024 1066840456 /nfs/dbraw/zinc/84/04/56/1066840456.db2.gz LZMOQNDFMXNLJP-UHFFFAOYSA-N 0 3 451.552 4.259 20 5 JIBDHN CC(C)N(C)Cc1cc(O[C@@H]2CCN(Cc3ccc([N+](=O)[O-])cc3Br)C2)ccn1 ZINC001351116947 1067048172 /nfs/dbraw/zinc/04/81/72/1067048172.db2.gz GDNIBNAKJNIKNZ-HXUWFJFHSA-N 0 3 463.376 4.246 20 5 JIBDHN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)N(CCc3ccccc3)CCN(C)C)cc2[N+](=O)[O-])C1 ZINC001354030280 1068845835 /nfs/dbraw/zinc/84/58/35/1068845835.db2.gz XJAOITCLSIQLSW-SFTDATJTSA-N 0 3 452.599 4.324 20 5 JIBDHN CCc1cc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164963472 722060830 /nfs/dbraw/zinc/06/08/30/722060830.db2.gz ZMSXGQUTVHSKPP-UHFFFAOYSA-N 0 3 488.592 4.128 20 5 JIBDHN COCC1(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C(C)(C)C)CC2)CCCCC1 ZINC001315843461 1065228462 /nfs/dbraw/zinc/22/84/62/1065228462.db2.gz AHPDVSVYHVSNDX-UHFFFAOYSA-N 0 3 470.618 4.371 20 5 JIBDHN Cn1cc(CN2CC[C@H]3CN(c4nc5ccccc5cc4COc4ccccc4[N+](=O)[O-])C[C@H]3C2)cn1 ZINC001164764950 721243946 /nfs/dbraw/zinc/24/39/46/721243946.db2.gz QLKVBXBPFYFKBA-LADGPHEKSA-N 0 3 498.587 4.414 20 5 JIBDHN Cn1cc(CN2CC[C@@H]3CN(c4nc5ccccc5cc4COc4ccccc4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164764966 721244410 /nfs/dbraw/zinc/24/44/10/721244410.db2.gz QLKVBXBPFYFKBA-VWNXMTODSA-N 0 3 498.587 4.414 20 5 JIBDHN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)c2c1 ZINC001164906685 721695364 /nfs/dbraw/zinc/69/53/64/721695364.db2.gz OMUYNYZPCBELEC-OAQYLSRUSA-N 0 3 474.899 4.324 20 5 JIBDHN COC1CCC(CCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C(C)(C)C)CC2)CC1 ZINC001300712983 1067087792 /nfs/dbraw/zinc/08/77/92/1067087792.db2.gz CXXZEILBFMPMJO-UHFFFAOYSA-N 0 3 470.618 4.369 20 5 JIBDHN COc1ccc(-c2ccc(CN[C@@H](C)[C@@H]3CN(Cc4ccccc4)CCO3)o2)c([N+](=O)[O-])c1 ZINC001200702719 1069327621 /nfs/dbraw/zinc/32/76/21/1069327621.db2.gz FQFSDUMPJSPHSX-BVZFJXPGSA-N 0 3 451.523 4.243 20 5 JIBDHN CCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3SCCOC)c(C)c2)CC1 ZINC001347796200 1066701004 /nfs/dbraw/zinc/70/10/04/1066701004.db2.gz DMHBTLUFSGLFDX-UHFFFAOYSA-N 0 3 458.584 4.036 20 5 JIBDHN C[C@@]1(c2cccc(CNCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)c2)NC(=O)NC1=O ZINC001318346700 1067027146 /nfs/dbraw/zinc/02/71/46/1067027146.db2.gz NCTNOJIPBNOGCN-DEOSSOPVSA-N 0 3 480.908 4.385 20 5 JIBDHN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)N(CCc3ccccc3)CCN(C)C)cc2[N+](=O)[O-])C1 ZINC001354030278 1068845902 /nfs/dbraw/zinc/84/59/02/1068845902.db2.gz XJAOITCLSIQLSW-OYRHEFFESA-N 0 3 452.599 4.324 20 5 JIBDHN Cn1cc([C@H]2CN(C)CC[C@@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2Sc2cccs2)cn1 ZINC000849565846 1069216263 /nfs/dbraw/zinc/21/62/63/1069216263.db2.gz WSUDJMBTGYMQJT-DLBZAZTESA-N 0 3 457.581 4.215 20 5 JIBDHN CN(C)CCN(Cc1ccc(Br)cc1)C(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1 ZINC001352861408 1067771894 /nfs/dbraw/zinc/77/18/94/1067771894.db2.gz HXVNSGNZKBUOQO-UHFFFAOYSA-N 0 3 456.287 4.040 20 5 JIBDHN Cc1ccc(-c2nc3sccc3c(N3C[C@@H]4CCN(Cc5cnn(C)c5)C[C@@H]4C3)n2)cc1[N+](=O)[O-] ZINC001164769367 721201484 /nfs/dbraw/zinc/20/14/84/721201484.db2.gz MDVSKMCNTAEIRC-VQTJNVASSA-N 0 3 489.605 4.267 20 5 JIBDHN Cn1cc(CN2CC[C@@H]3CN(c4nc5ccccc5cc4COc4ccccc4[N+](=O)[O-])C[C@H]3C2)cn1 ZINC001164764937 721244260 /nfs/dbraw/zinc/24/42/60/721244260.db2.gz QLKVBXBPFYFKBA-ISKFKSNPSA-N 0 3 498.587 4.414 20 5 JIBDHN C[C@]1(c2cccc(CNCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)c2)NC(=O)NC1=O ZINC001318346707 1067027013 /nfs/dbraw/zinc/02/70/13/1067027013.db2.gz NCTNOJIPBNOGCN-XMMPIXPASA-N 0 3 480.908 4.385 20 5 JIBDHN Cc1ccc(-c2nc3sccc3c(N3C[C@H]4CCN(Cc5cnn(C)c5)C[C@H]4C3)n2)cc1[N+](=O)[O-] ZINC001164769361 721202318 /nfs/dbraw/zinc/20/23/18/721202318.db2.gz MDVSKMCNTAEIRC-UXHICEINSA-N 0 3 489.605 4.267 20 5 JIBDHN COc1ccc(-c2ccc(CN[C@@H](C)[C@H]3CN(Cc4ccccc4)CCO3)o2)c([N+](=O)[O-])c1 ZINC001200702718 1069327360 /nfs/dbraw/zinc/32/73/60/1069327360.db2.gz FQFSDUMPJSPHSX-AVRWGWEMSA-N 0 3 451.523 4.243 20 5 JIBDHN Cc1ccc(-c2nc3sccc3c(N3C[C@H]4CN(Cc5cnn(C)c5)CC[C@@H]4C3)n2)cc1[N+](=O)[O-] ZINC001164769375 721202505 /nfs/dbraw/zinc/20/25/05/721202505.db2.gz MDVSKMCNTAEIRC-WOJBJXKFSA-N 0 3 489.605 4.267 20 5 JIBDHN Cc1cc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164913155 721728224 /nfs/dbraw/zinc/72/82/24/721728224.db2.gz ULNHOTJHNZTQCQ-XMMPIXPASA-N 0 3 480.519 4.493 20 5 JIBDHN CC(C)N(C)Cc1cc(O[C@H]2CCN(Cc3ccc([N+](=O)[O-])cc3Br)C2)ccn1 ZINC001351116946 1067047824 /nfs/dbraw/zinc/04/78/24/1067047824.db2.gz GDNIBNAKJNIKNZ-FQEVSTJZSA-N 0 3 463.376 4.246 20 5 JIBDHN COc1cc(C(=O)NC[C@H]2CCCN(C)[C@H]2c2cccs2)c([N+](=O)[O-])cc1OC(F)F ZINC001354209150 1068979227 /nfs/dbraw/zinc/97/92/27/1068979227.db2.gz DJXDGUOVZWIHIR-KZULUSFZSA-N 0 3 455.483 4.079 20 5 JIBDHN Cn1cc([C@H]2CN(C)CC[C@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2Sc2cccs2)cn1 ZINC000849565848 1069216337 /nfs/dbraw/zinc/21/63/37/1069216337.db2.gz WSUDJMBTGYMQJT-IAGOWNOFSA-N 0 3 457.581 4.215 20 5 JIBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@H]4C3)nn2)ccc1Cl ZINC001164909200 721561673 /nfs/dbraw/zinc/56/16/73/721561673.db2.gz SVFSHXTVHNJZEP-PKOBYXMFSA-N 0 3 469.904 4.186 20 5 JIBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164911235 721738086 /nfs/dbraw/zinc/73/80/86/721738086.db2.gz JCDXZMKMPCRGPS-NRFANRHFSA-N 0 3 474.899 4.324 20 5 JIBDHN O=[N+]([O-])c1ccc(S(=O)(=O)NCCNCc2ccc(-c3cccc(Cl)c3)s2)cc1 ZINC001200171644 1067805148 /nfs/dbraw/zinc/80/51/48/1067805148.db2.gz DGURCCZXWDATEZ-UHFFFAOYSA-N 0 3 451.957 4.045 20 5 JIBDHN O=[N+]([O-])c1ccc2nc(Cl)cc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)c2c1 ZINC001164960697 722060071 /nfs/dbraw/zinc/06/00/71/722060071.db2.gz HWULAABDXNMUGP-UHFFFAOYSA-N 0 3 467.957 4.310 20 5 JIBDHN CCN1CCN(c2ccc(CNCc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)cn2)CC1 ZINC001318346524 1067026660 /nfs/dbraw/zinc/02/66/60/1067026660.db2.gz LKDSKNBDRWFMTJ-UHFFFAOYSA-N 0 3 455.946 4.335 20 5 JIBDHN CCCCSc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1 ZINC001351865750 1067227991 /nfs/dbraw/zinc/22/79/91/1067227991.db2.gz OQJRKSPQGGBSIT-UHFFFAOYSA-N 0 3 458.540 4.209 20 5 JIBDHN Cc1cnn([C@H]2CCN(Cc3ccccc3)C2)c1NC(=O)CSc1ccccc1[N+](=O)[O-] ZINC001356622782 1067794016 /nfs/dbraw/zinc/79/40/16/1067794016.db2.gz BWBZKCDGVYBVQP-IBGZPJMESA-N 0 3 451.552 4.278 20 5 JIBDHN