smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)C[C@@H](C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c2ccccc21 ZINC001317957499 1066810958 /nfs/dbraw/zinc/81/09/58/1066810958.db2.gz RKHQSPVDPOIJRS-OAQYLSRUSA-N 1 2 490.585 4.118 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1ccc(OCc2ccccc2)cc1 ZINC000849195176 1068943739 /nfs/dbraw/zinc/94/37/39/1068943739.db2.gz OWCPHUCINFLNMB-UHFFFAOYSA-N 1 2 472.457 4.155 20 5 JIBDLO Cc1cc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc2ccc([N+](=O)[O-])cc12 ZINC001164673093 719499837 /nfs/dbraw/zinc/49/98/37/719499837.db2.gz NJSQDPJQOPETJQ-UHFFFAOYSA-N 1 2 450.514 4.462 20 5 JIBDLO Cc1cc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc2ccc([N+](=O)[O-])cc12 ZINC001164673093 719499850 /nfs/dbraw/zinc/49/98/50/719499850.db2.gz NJSQDPJQOPETJQ-UHFFFAOYSA-N 1 2 450.514 4.462 20 5 JIBDLO Cc1nn(CCC(=O)O[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] ZINC001343396801 1066613361 /nfs/dbraw/zinc/61/33/61/1066613361.db2.gz XLOSIQRTCIEJKY-QGZVFWFLSA-N 1 2 452.298 4.286 20 5 JIBDLO CS(=O)(=O)c1cc(C(=O)O[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC001343801683 1066619704 /nfs/dbraw/zinc/61/97/04/1066619704.db2.gz DDRRXURBEJMUSZ-SFHVURJKSA-N 1 2 484.317 4.100 20 5 JIBDLO O=C(COc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC001354693999 1067046559 /nfs/dbraw/zinc/04/65/59/1067046559.db2.gz VCUVSICNPYHDJD-UHFFFAOYSA-N 1 2 455.511 4.186 20 5 JIBDLO O=C(COc1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC001353539100 1068305093 /nfs/dbraw/zinc/30/50/93/1068305093.db2.gz TYJVDOIMGZEUMR-UHFFFAOYSA-N 1 2 455.511 4.186 20 5 JIBDLO C[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000849194612 1068944007 /nfs/dbraw/zinc/94/40/07/1068944007.db2.gz UUMZENPIALXUFH-SFHVURJKSA-N 1 2 470.485 4.232 20 5 JIBDLO Cc1cc(C(=O)COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)n1Cc1ccccc1 ZINC000849194547 1068944037 /nfs/dbraw/zinc/94/40/37/1068944037.db2.gz RRNHTXJVBNNRIR-UHFFFAOYSA-N 1 2 458.474 4.287 20 5 JIBDLO COC(=O)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)c1ccc(C(C)(C)C)cc1 ZINC001354287246 1069066723 /nfs/dbraw/zinc/06/67/23/1069066723.db2.gz CGGAVLJUGQUBAC-LJQANCHMSA-N 1 2 450.495 4.112 20 5 JIBDLO O=[N+]([O-])c1cc(C(F)(F)N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)cnc1Cl ZINC001164416726 718889488 /nfs/dbraw/zinc/88/94/88/718889488.db2.gz FZXHHGNLJQBNSL-ZDUSSCGKSA-N 1 2 488.676 4.176 20 5 JIBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3C[C@@H]4C[NH+](Cc5nccs5)C[C@H]4C3)c(Cl)nn2)c1 ZINC001164781031 721439007 /nfs/dbraw/zinc/43/90/07/721439007.db2.gz FGKLDGCKYLWHJI-GJZGRUSLSA-N 1 2 492.939 4.275 20 5 JIBDLO Cc1nc(CC(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c(C)s1 ZINC001357324276 1067834301 /nfs/dbraw/zinc/83/43/01/1067834301.db2.gz URLVYZXCLGRXJI-UHFFFAOYSA-N 1 2 456.593 4.284 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1ccccc1Cc1ccccc1 ZINC000849194176 1068942677 /nfs/dbraw/zinc/94/26/77/1068942677.db2.gz DHPQWROOJGNIRG-UHFFFAOYSA-N 1 2 456.458 4.167 20 5 JIBDLO COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cs1 ZINC000849194785 1068942903 /nfs/dbraw/zinc/94/29/03/1068942903.db2.gz YAOSFJNEADHUJA-UHFFFAOYSA-N 1 2 493.501 4.287 20 5 JIBDLO Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)n1Cc1ccco1 ZINC000849195392 1068945590 /nfs/dbraw/zinc/94/55/90/1068945590.db2.gz STQCRXXYEQXKQW-QGZVFWFLSA-N 1 2 462.462 4.268 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)ncc1[N+](=O)[O-])CC2 ZINC001164663488 719346762 /nfs/dbraw/zinc/34/67/62/719346762.db2.gz IHIHDASAKLXNNU-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)ncc1[N+](=O)[O-])CC2 ZINC001164663488 719346766 /nfs/dbraw/zinc/34/67/66/719346766.db2.gz IHIHDASAKLXNNU-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CCc3onc(Cn4cc[nH+]c4)c3C2)c(Cl)nn1 ZINC001164677330 719568552 /nfs/dbraw/zinc/56/85/52/719568552.db2.gz ZAUQUUCRTUFUAV-UHFFFAOYSA-N 1 2 487.854 4.046 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)c(Cl)nn1 ZINC001164782692 721438866 /nfs/dbraw/zinc/43/88/66/721438866.db2.gz KWHBFVUGRAEMBU-OKILXGFUSA-N 1 2 492.939 4.275 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)c(Cl)nn1 ZINC001164782692 721438873 /nfs/dbraw/zinc/43/88/73/721438873.db2.gz KWHBFVUGRAEMBU-OKILXGFUSA-N 1 2 492.939 4.275 20 5 JIBDLO O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)c(Cl)nn2)cc1 ZINC001165055679 722020231 /nfs/dbraw/zinc/02/02/31/722020231.db2.gz SJZSULBVTBFEEZ-UHFFFAOYSA-N 1 2 474.899 4.010 20 5 JIBDLO CSCCCN(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCn2cc(C)[nH+]c21 ZINC001316465630 1066366448 /nfs/dbraw/zinc/36/64/48/1066366448.db2.gz OPKKIJLDBHCWQD-GOSISDBHSA-N 1 2 455.588 4.125 20 5 JIBDLO O=C(Nc1ccc2nc(C[NH+]3CCCCC3)[nH]c2c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC001318230350 1066973892 /nfs/dbraw/zinc/97/38/92/1066973892.db2.gz VQHMXQQOWLLHQY-UHFFFAOYSA-N 1 2 462.554 4.312 20 5 JIBDLO C[C@H]1C[NH+](Cc2ccccc2NC(=O)c2sc(Br)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC001354798924 1067118076 /nfs/dbraw/zinc/11/80/76/1067118076.db2.gz ZHKQCZDDTPOZTL-RYUDHWBXSA-N 1 2 454.346 4.280 20 5 JIBDLO COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(-n4cc[nH+]c4)c3)cc2)cc1 ZINC001351855572 1067224881 /nfs/dbraw/zinc/22/48/81/1067224881.db2.gz UNKRUTLGZMRSME-UHFFFAOYSA-N 1 2 457.446 4.294 20 5 JIBDLO COc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)cc1NC(=O)OC(C)(C)C ZINC001353275492 1067976953 /nfs/dbraw/zinc/97/69/53/1067976953.db2.gz CPGDSORVMLHQAG-UHFFFAOYSA-N 1 2 453.455 4.388 20 5 JIBDLO O=C(Nc1cc(-c2cc(F)cc(Br)c2)[nH]n1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000512324719 1068222150 /nfs/dbraw/zinc/22/21/50/1068222150.db2.gz HXMCAAHWRWRIHE-UHFFFAOYSA-N 1 2 471.246 4.325 20 5 JIBDLO CN(C(=O)COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1 ZINC000849194370 1068943850 /nfs/dbraw/zinc/94/38/50/1068943850.db2.gz LEUJKQOFFUAKLG-UHFFFAOYSA-N 1 2 470.485 4.185 20 5 JIBDLO Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)[C@@H](c3ccco3)C2)cc1 ZINC000849194390 1068943932 /nfs/dbraw/zinc/94/39/32/1068943932.db2.gz MBIYDPZWGREOLZ-HSZRJFAPSA-N 1 2 499.483 4.217 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000849195374 1068945685 /nfs/dbraw/zinc/94/56/85/1068945685.db2.gz RXONQMLIYUFATJ-UHFFFAOYSA-N 1 2 468.775 4.248 20 5 JIBDLO CC(C)c1ccc([C@H](CNC(=O)c2nn(C)cc2[N+](=O)[O-])[N@@H+]2CCc3sccc3C2)cc1 ZINC001354489118 1069258024 /nfs/dbraw/zinc/25/80/24/1069258024.db2.gz GCZPXBAWLYZIGW-IBGZPJMESA-N 1 2 453.568 4.043 20 5 JIBDLO CC(C)c1ccc([C@H](CNC(=O)c2nn(C)cc2[N+](=O)[O-])[N@H+]2CCc3sccc3C2)cc1 ZINC001354489118 1069258034 /nfs/dbraw/zinc/25/80/34/1069258034.db2.gz GCZPXBAWLYZIGW-IBGZPJMESA-N 1 2 453.568 4.043 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)nc(Cl)c1[N+](=O)[O-])CC2 ZINC001164664112 719346870 /nfs/dbraw/zinc/34/68/70/719346870.db2.gz RLRPVKJPCUNGMM-UHFFFAOYSA-N 1 2 467.961 4.041 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)nc(Cl)c1[N+](=O)[O-])CC2 ZINC001164664112 719346875 /nfs/dbraw/zinc/34/68/75/719346875.db2.gz RLRPVKJPCUNGMM-UHFFFAOYSA-N 1 2 467.961 4.041 20 5 JIBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3C[C@H]4C[NH+](Cc5nccs5)C[C@@H]4C3)c(Cl)nn2)c1 ZINC001164781032 721438837 /nfs/dbraw/zinc/43/88/37/721438837.db2.gz FGKLDGCKYLWHJI-HUUCEWRRSA-N 1 2 492.939 4.275 20 5 JIBDLO Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)CC2COC(C)(C)OC2)[nH+]1 ZINC001492525912 1066409128 /nfs/dbraw/zinc/40/91/28/1066409128.db2.gz ZFHKFKCIDYFJRK-UHFFFAOYSA-N 1 2 480.569 4.025 20 5 JIBDLO CN1C(=O)C[C@H](C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c2ccccc21 ZINC001317957498 1066811016 /nfs/dbraw/zinc/81/10/16/1066811016.db2.gz RKHQSPVDPOIJRS-NRFANRHFSA-N 1 2 490.585 4.118 20 5 JIBDLO Cc1ncsc1/C=C/C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001355509917 1067495564 /nfs/dbraw/zinc/49/55/64/1067495564.db2.gz YOEUJWXXISTJOP-CMDGGOBGSA-N 1 2 454.577 4.446 20 5 JIBDLO Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c1 ZINC001357277956 1067829573 /nfs/dbraw/zinc/82/95/73/1067829573.db2.gz BSNZIEUOYFRSDO-UHFFFAOYSA-N 1 2 459.546 4.467 20 5 JIBDLO COc1cccc(C(=O)N2CC[NH+](Cc3ccc(-c4cccc(F)c4)s3)CC2)c1[N+](=O)[O-] ZINC001353785723 1068585691 /nfs/dbraw/zinc/58/56/91/1068585691.db2.gz ICEHEZHXBFDXNF-UHFFFAOYSA-N 1 2 455.511 4.429 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([N+](=O)[O-])c(OC(C)C)n1)CC2 ZINC001164660738 719354683 /nfs/dbraw/zinc/35/46/83/719354683.db2.gz YGKZVTHSKGQRQQ-UHFFFAOYSA-N 1 2 476.581 4.472 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([N+](=O)[O-])c(OC(C)C)n1)CC2 ZINC001164660738 719354687 /nfs/dbraw/zinc/35/46/87/719354687.db2.gz YGKZVTHSKGQRQQ-UHFFFAOYSA-N 1 2 476.581 4.472 20 5 JIBDLO O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164672971 719500421 /nfs/dbraw/zinc/50/04/21/719500421.db2.gz LRXCHZYOYOZXHW-UHFFFAOYSA-N 1 2 471.920 4.202 20 5 JIBDLO O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164672971 719500429 /nfs/dbraw/zinc/50/04/29/719500429.db2.gz LRXCHZYOYOZXHW-UHFFFAOYSA-N 1 2 471.920 4.202 20 5 JIBDLO O=[N+]([O-])c1ccc(-c2ccc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)nn2)cc1 ZINC001164673380 719521692 /nfs/dbraw/zinc/52/16/92/719521692.db2.gz QVKVBIHTGCOITN-UHFFFAOYSA-N 1 2 463.513 4.062 20 5 JIBDLO O=[N+]([O-])c1ccc(-c2ccc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)nn2)cc1 ZINC001164673380 719521703 /nfs/dbraw/zinc/52/17/03/719521703.db2.gz QVKVBIHTGCOITN-UHFFFAOYSA-N 1 2 463.513 4.062 20 5 JIBDLO COc1cc(OCC(=O)O[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] ZINC001343799165 1066619036 /nfs/dbraw/zinc/61/90/36/1066619036.db2.gz IQHIUIJJJDEJGA-IBGZPJMESA-N 1 2 466.277 4.470 20 5 JIBDLO C[C@H](NC(=O)COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000849195006 1068942651 /nfs/dbraw/zinc/94/26/51/1068942651.db2.gz KDLAEJNMSZXLLF-LBPRGKRZSA-N 1 2 463.277 4.122 20 5 JIBDLO O=C(O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC001343803578 1066620497 /nfs/dbraw/zinc/62/04/97/1066620497.db2.gz PNFUAPHGWHTDDW-LJQANCHMSA-N 1 2 473.276 4.277 20 5 JIBDLO O=C(COc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC001352247706 1067317177 /nfs/dbraw/zinc/31/71/77/1067317177.db2.gz LKOLRXDFESXVGD-UHFFFAOYSA-N 1 2 455.511 4.186 20 5 JIBDLO COc1cc(CNC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)ccc1OCc1ccccc1 ZINC001355157320 1067382520 /nfs/dbraw/zinc/38/25/20/1067382520.db2.gz KUPPYDLCHFIIOV-UHFFFAOYSA-N 1 2 458.474 4.298 20 5 JIBDLO CC(C)(C)OC(=O)N[C@@H](c1noc(-c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)n1)c1ccccc1 ZINC001353965156 1068805311 /nfs/dbraw/zinc/80/53/11/1068805311.db2.gz UTRORIAXEBNYCP-LJQANCHMSA-N 1 2 462.466 4.445 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cnc3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164663502 719347349 /nfs/dbraw/zinc/34/73/49/719347349.db2.gz INOYUXJHSYAWIX-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cnc3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164663502 719347352 /nfs/dbraw/zinc/34/73/52/719347352.db2.gz INOYUXJHSYAWIX-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3cc([N+](=O)[O-])ccc31)CC2 ZINC001164663751 719348887 /nfs/dbraw/zinc/34/88/87/719348887.db2.gz LBXCMUOEVTVURT-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3cc([N+](=O)[O-])ccc31)CC2 ZINC001164663751 719348889 /nfs/dbraw/zinc/34/88/89/719348889.db2.gz LBXCMUOEVTVURT-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)cc(OC)c1[N+](=O)[O-])CC2 ZINC001164664514 719349767 /nfs/dbraw/zinc/34/97/67/719349767.db2.gz WSIPNVVBVDZPFD-UHFFFAOYSA-N 1 2 462.554 4.002 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)cc(OC)c1[N+](=O)[O-])CC2 ZINC001164664514 719349769 /nfs/dbraw/zinc/34/97/69/719349769.db2.gz WSIPNVVBVDZPFD-UHFFFAOYSA-N 1 2 462.554 4.002 20 5 JIBDLO O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671725 719523885 /nfs/dbraw/zinc/52/38/85/719523885.db2.gz JAVUQRMPMOABSH-UHFFFAOYSA-N 1 2 489.857 4.068 20 5 JIBDLO O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671725 719523886 /nfs/dbraw/zinc/52/38/86/719523886.db2.gz JAVUQRMPMOABSH-UHFFFAOYSA-N 1 2 489.857 4.068 20 5 JIBDLO CC(C)c1nnc(N(C)CCc2cccc([N+](=O)[O-])c2)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001359683596 1070339387 /nfs/dbraw/zinc/33/93/87/1070339387.db2.gz FTFRERPCJDIRLA-UHFFFAOYSA-N 1 2 463.586 4.422 20 5 JIBDLO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC001348255863 1066730768 /nfs/dbraw/zinc/73/07/68/1066730768.db2.gz IFQVHILHRVAIBW-IBGZPJMESA-N 1 2 477.304 4.203 20 5 JIBDLO 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O=[N+]([O-])c1cccc(Br)c1C[NH2+]Cc1cc(Br)c2c(c1)OCCO2 ZINC001200142132 1067742274 /nfs/dbraw/zinc/74/22/74/1067742274.db2.gz RYGACXUMJUTKGX-UHFFFAOYSA-N 1 2 458.106 4.181 20 5 JIBDLO O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)c2c1 ZINC001164671030 719502174 /nfs/dbraw/zinc/50/21/74/719502174.db2.gz BAUMZSOAUFRXHB-UHFFFAOYSA-N 1 2 471.920 4.202 20 5 JIBDLO O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)c2c1 ZINC001164671030 719502185 /nfs/dbraw/zinc/50/21/85/719502185.db2.gz BAUMZSOAUFRXHB-UHFFFAOYSA-N 1 2 471.920 4.202 20 5 JIBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cc(Oc3ccnc(Cl)c3)c(F)cc1[N+](=O)[O-])C2 ZINC001165010795 721703382 /nfs/dbraw/zinc/70/33/82/721703382.db2.gz MNFSGCWGYQNWHO-UHFFFAOYSA-N 1 2 489.939 4.417 20 5 JIBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cc(Oc3ccnc(Cl)c3)c(F)cc1[N+](=O)[O-])C2 ZINC001165010795 721703386 /nfs/dbraw/zinc/70/33/86/721703386.db2.gz MNFSGCWGYQNWHO-UHFFFAOYSA-N 1 2 489.939 4.417 20 5 JIBDLO CCn1cc(Cl)c(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)n1 ZINC001350628261 1066981542 /nfs/dbraw/zinc/98/15/42/1066981542.db2.gz HGKIRCWBBOMZSJ-UHFFFAOYSA-N 1 2 459.959 4.151 20 5 JIBDLO O=C(Nc1ccccc1)NC1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CC1 ZINC001473230700 1067811190 /nfs/dbraw/zinc/81/11/90/1067811190.db2.gz POIGNFBEIXOXCU-UHFFFAOYSA-N 1 2 456.890 4.084 20 5 JIBDLO Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)n1Cc1ccco1 ZINC000849195391 1068945642 /nfs/dbraw/zinc/94/56/42/1068945642.db2.gz STQCRXXYEQXKQW-KRWDZBQOSA-N 1 2 462.462 4.268 20 5 JIBDLO COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)cc1 ZINC001350848276 1067008966 /nfs/dbraw/zinc/00/89/66/1067008966.db2.gz IPUWYHXLTPJOMW-UHFFFAOYSA-N 1 2 458.430 4.261 20 5 JIBDLO Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3ccc([N+](=O)[O-])c(-n4cc[nH+]c4)c3)c2)cc1 ZINC001351084434 1067042882 /nfs/dbraw/zinc/04/28/82/1067042882.db2.gz SWUVGPMJPXQVKD-UHFFFAOYSA-N 1 2 455.474 4.271 20 5 JIBDLO Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)[C@H](c3ccco3)C2)cc1 ZINC000849194391 1068943764 /nfs/dbraw/zinc/94/37/64/1068943764.db2.gz MBIYDPZWGREOLZ-QHCPKHFHSA-N 1 2 499.483 4.217 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)cc1[N+](=O)[O-])CC2 ZINC001164663124 719346309 /nfs/dbraw/zinc/34/63/09/719346309.db2.gz DVJXSFNLKGLSFC-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)cc1[N+](=O)[O-])CC2 ZINC001164663124 719346312 /nfs/dbraw/zinc/34/63/12/719346312.db2.gz DVJXSFNLKGLSFC-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164663819 719349267 /nfs/dbraw/zinc/34/92/67/719349267.db2.gz MPNPLHXZBHTKGY-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164663819 719349269 /nfs/dbraw/zinc/34/92/69/719349269.db2.gz MPNPLHXZBHTKGY-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CSc1cccc(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)n1 ZINC001357324835 1067834371 /nfs/dbraw/zinc/83/43/71/1067834371.db2.gz YAYMHADEQKGYEW-UHFFFAOYSA-N 1 2 454.577 4.398 20 5 JIBDLO O=C(NCc1cccc(C(=O)OCc2ccccc2)c1)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001358175034 1068037262 /nfs/dbraw/zinc/03/72/62/1068037262.db2.gz JWELZYVUEZDTBK-UHFFFAOYSA-N 1 2 456.458 4.068 20 5 JIBDLO CC(C)(C)OC(=O)N[C@H](c1noc(-c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)n1)c1ccccc1 ZINC001353963885 1068803905 /nfs/dbraw/zinc/80/39/05/1068803905.db2.gz DDRVGSULJYZVLR-IBGZPJMESA-N 1 2 462.466 4.445 20 5 JIBDLO C[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000849194103 1068938195 /nfs/dbraw/zinc/93/81/95/1068938195.db2.gz AVHOEVOWXFTHAU-CQSZACIVSA-N 1 2 463.475 4.088 20 5 JIBDLO COc1cccc(-c2nc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)cs2)c1OC ZINC000849194881 1068942590 /nfs/dbraw/zinc/94/25/90/1068942590.db2.gz GCHDWJZSFHEUPO-UHFFFAOYSA-N 1 2 466.475 4.278 20 5 JIBDLO Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cs1 ZINC000849194790 1068943103 /nfs/dbraw/zinc/94/31/03/1068943103.db2.gz YFFLUNLDBGODQZ-UHFFFAOYSA-N 1 2 477.502 4.084 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1cccc(Oc2ccccc2)c1 ZINC000849195372 1068945612 /nfs/dbraw/zinc/94/56/12/1068945612.db2.gz RRJNMMPLNFUJOC-UHFFFAOYSA-N 1 2 458.430 4.368 20 5 JIBDLO COc1cc(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)ccc1F ZINC001354573816 1069347308 /nfs/dbraw/zinc/34/73/08/1069347308.db2.gz CNRTYUYKCUZRMC-UHFFFAOYSA-N 1 2 455.511 4.429 20 5 JIBDLO CC(C)(C)OC(=O)CCC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001354578385 1069350208 /nfs/dbraw/zinc/35/02/08/1069350208.db2.gz WQUFPQKIFTYILE-UHFFFAOYSA-N 1 2 459.568 4.089 20 5 JIBDLO CCOc1ccc(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)cn1 ZINC001317914713 1066783654 /nfs/dbraw/zinc/78/36/54/1066783654.db2.gz VICQQXPCFWSCKP-UHFFFAOYSA-N 1 2 452.536 4.075 20 5 JIBDLO O=C(Nc1ccccc1OCCn1cc[nH+]c1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-] ZINC001351226285 1067061289 /nfs/dbraw/zinc/06/12/89/1067061289.db2.gz BQMFCCUZHURLAS-UHFFFAOYSA-N 1 2 450.373 4.064 20 5 JIBDLO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)c2sc(Br)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC001354798930 1067117970 /nfs/dbraw/zinc/11/79/70/1067117970.db2.gz ZHKQCZDDTPOZTL-VXGBXAGGSA-N 1 2 454.346 4.280 20 5 JIBDLO Cc1ccc(C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC001357279459 1067829663 /nfs/dbraw/zinc/82/96/63/1067829663.db2.gz MTNGVGKHYRHOFY-UHFFFAOYSA-N 1 2 459.546 4.467 20 5 JIBDLO Cc1ccc(C[NH+]2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1 ZINC001353920795 1068756281 /nfs/dbraw/zinc/75/62/81/1068756281.db2.gz AMJXINQVWPMPQK-UHFFFAOYSA-N 1 2 452.555 4.224 20 5 JIBDLO CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)n(-c2ccccc2)n1 ZINC000849194796 1068942962 /nfs/dbraw/zinc/94/29/62/1068942962.db2.gz YLVOYEXBTJHBRU-UHFFFAOYSA-N 1 2 488.504 4.059 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)nc(C)c1[N+](=O)[O-])CC2 ZINC001164664188 719345461 /nfs/dbraw/zinc/34/54/61/719345461.db2.gz TVJKFHUDCMURIK-UHFFFAOYSA-N 1 2 467.961 4.041 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)nc(C)c1[N+](=O)[O-])CC2 ZINC001164664188 719345462 /nfs/dbraw/zinc/34/54/62/719345462.db2.gz TVJKFHUDCMURIK-UHFFFAOYSA-N 1 2 467.961 4.041 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2CC[NH+](CCc3ccccn3)CC2)c(Cl)nn1 ZINC001165054785 722020857 /nfs/dbraw/zinc/02/08/57/722020857.db2.gz CDHMREZZBZWLDU-UHFFFAOYSA-N 1 2 474.899 4.010 20 5 JIBDLO O=C(Nc1cc(Cl)ccc1C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001350336195 1066944594 /nfs/dbraw/zinc/94/45/94/1066944594.db2.gz AJNIBDYSNSVQAQ-UHFFFAOYSA-N 1 2 453.886 4.312 20 5 JIBDLO Cc1cncc(CCC(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c1 ZINC001350628821 1066981324 /nfs/dbraw/zinc/98/13/24/1066981324.db2.gz NPODFZBLTPBSTA-UHFFFAOYSA-N 1 2 450.564 4.304 20 5 JIBDLO CCOc1ccccc1Oc1ccc(CNC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)cn1 ZINC001357650805 1067882261 /nfs/dbraw/zinc/88/22/61/1067882261.db2.gz IBSSILFJPXGTOP-UHFFFAOYSA-N 1 2 459.462 4.297 20 5 JIBDLO CCN(C(=O)CCOc1ccccc1[N+](=O)[O-])C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001354066107 1068874971 /nfs/dbraw/zinc/87/49/71/1068874971.db2.gz ICHYSTCNCFXJKU-UHFFFAOYSA-N 1 2 455.559 4.103 20 5 JIBDLO COc1ccc(-c2nc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)cs2)cc1OC ZINC000849194627 1068943963 /nfs/dbraw/zinc/94/39/63/1068943963.db2.gz VFOGDZIWEFTLEW-UHFFFAOYSA-N 1 2 466.475 4.278 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1ccc(Oc2ccccc2)cc1 ZINC000849195416 1068945070 /nfs/dbraw/zinc/94/50/70/1068945070.db2.gz UBYYYOICBMXREX-UHFFFAOYSA-N 1 2 458.430 4.368 20 5 JIBDLO COC(=O)C[C@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1 ZINC001354288039 1069068401 /nfs/dbraw/zinc/06/84/01/1069068401.db2.gz NSQNCEJXNVKGHU-IBGZPJMESA-N 1 2 450.495 4.112 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc([N+](=O)[O-])c3cc[nH]c3n1)CC2 ZINC001164658055 719352385 /nfs/dbraw/zinc/35/23/85/719352385.db2.gz CMJIXSCCPMMLLO-UHFFFAOYSA-N 1 2 457.538 4.166 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc([N+](=O)[O-])c3cc[nH]c3n1)CC2 ZINC001164658055 719352387 /nfs/dbraw/zinc/35/23/87/719352387.db2.gz CMJIXSCCPMMLLO-UHFFFAOYSA-N 1 2 457.538 4.166 20 5 JIBDLO O=[N+]([O-])c1cc(Cl)c(Cl)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164673094 719499567 /nfs/dbraw/zinc/49/95/67/719499567.db2.gz NKSKPMSTHHJPQE-UHFFFAOYSA-N 1 2 455.317 4.307 20 5 JIBDLO O=[N+]([O-])c1cc(Cl)c(Cl)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164673094 719499571 /nfs/dbraw/zinc/49/95/71/719499571.db2.gz NKSKPMSTHHJPQE-UHFFFAOYSA-N 1 2 455.317 4.307 20 5 JIBDLO CS(=O)(=O)c1ccc(C(=O)O[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC001343409333 1066613280 /nfs/dbraw/zinc/61/32/80/1066613280.db2.gz QFNOQIQVJRQZTA-KRWDZBQOSA-N 1 2 484.317 4.100 20 5 JIBDLO COc1c(Br)cc(Cl)cc1NC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001349464975 1066844414 /nfs/dbraw/zinc/84/44/14/1066844414.db2.gz RIOJNRBEFJCIIQ-UHFFFAOYSA-N 1 2 451.664 4.457 20 5 JIBDLO O=C(COc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC001350808936 1067004793 /nfs/dbraw/zinc/00/47/93/1067004793.db2.gz YLTBWKLNKQCPIQ-UHFFFAOYSA-N 1 2 455.511 4.186 20 5 JIBDLO CNC(=O)c1ccc(NC(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c(C)c1 ZINC001318800468 1067061393 /nfs/dbraw/zinc/06/13/93/1067061393.db2.gz YESOHNGABXGUGW-UHFFFAOYSA-N 1 2 493.589 4.341 20 5 JIBDLO COc1cc[nH+]cc1Cn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N(C)CCc1ccccc1[N+](=O)[O-] ZINC001300702634 1067064983 /nfs/dbraw/zinc/06/49/83/1067064983.db2.gz USRGUIWZOMJVCV-NFBKMPQASA-N 1 2 494.596 4.236 20 5 JIBDLO C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)c2sc(Br)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC001354798927 1067117837 /nfs/dbraw/zinc/11/78/37/1067117837.db2.gz ZHKQCZDDTPOZTL-TXEJJXNPSA-N 1 2 454.346 4.280 20 5 JIBDLO C[C@@H]1C[N@H+](Cc2ccccc2NC(=O)c2sc(Br)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC001354798927 1067117863 /nfs/dbraw/zinc/11/78/63/1067117863.db2.gz ZHKQCZDDTPOZTL-TXEJJXNPSA-N 1 2 454.346 4.280 20 5 JIBDLO COc1ccc(CSCC(=O)Nc2cccc3c2CN(c2cccc[nH+]2)C3)cc1[N+](=O)[O-] ZINC001356521363 1067770090 /nfs/dbraw/zinc/77/00/90/1067770090.db2.gz XAJUXDDIHHOBHO-UHFFFAOYSA-N 1 2 450.520 4.391 20 5 JIBDLO CC(C)(C)OC(=O)N[C@@](C)(C(=O)Nc1cccc(-n2cc[nH+]c2)c1)c1cccc([N+](=O)[O-])c1 ZINC001354095465 1068894984 /nfs/dbraw/zinc/89/49/84/1068894984.db2.gz DTBCFMLCVJDPCF-HSZRJFAPSA-N 1 2 451.483 4.159 20 5 JIBDLO Cc1cc(C(=O)COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)n1Cc1cccs1 ZINC000849194091 1068938383 /nfs/dbraw/zinc/93/83/83/1068938383.db2.gz ALXPCLKGAFTIBW-UHFFFAOYSA-N 1 2 464.503 4.348 20 5 JIBDLO C[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000849194805 1068943267 /nfs/dbraw/zinc/94/32/67/1068943267.db2.gz YXZNXMFVQGJCSO-GFCCVEGCSA-N 1 2 499.455 4.366 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1Cl)CC2 ZINC001164663802 719345426 /nfs/dbraw/zinc/34/54/26/719345426.db2.gz MHKBZSROLXTPRR-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1Cl)CC2 ZINC001164663802 719345429 /nfs/dbraw/zinc/34/54/29/719345429.db2.gz MHKBZSROLXTPRR-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO COc1cc[nH+]cc1Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)Cc1ccc(Br)o1 ZINC001300694338 1067048614 /nfs/dbraw/zinc/04/86/14/1067048614.db2.gz QKKSXKZVMCXZDV-UHFFFAOYSA-N 1 2 499.325 4.297 20 5 JIBDLO O=C(NCc1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001356301018 1067719330 /nfs/dbraw/zinc/71/93/30/1067719330.db2.gz NERMYOQIGXVVKB-UHFFFAOYSA-N 1 2 459.437 4.102 20 5 JIBDLO Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)cs2)cc1 ZINC000849194707 1068943151 /nfs/dbraw/zinc/94/31/51/1068943151.db2.gz XKIFWKRPNMUZMY-UHFFFAOYSA-N 1 2 477.502 4.084 20 5 JIBDLO CSC(C)(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC001316365008 1066104136 /nfs/dbraw/zinc/10/41/36/1066104136.db2.gz MFQPNZOJBCCUFE-UHFFFAOYSA-N 1 2 487.655 4.082 20 5 JIBDLO CSC(C)(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001316365844 1066107592 /nfs/dbraw/zinc/10/75/92/1066107592.db2.gz STLHXLCXWLOPLT-UHFFFAOYSA-N 1 2 467.599 4.019 20 5 JIBDLO Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2C[C@H](C)O[C@H](C(F)(F)F)C2)[nH+]1 ZINC001492525012 1066399601 /nfs/dbraw/zinc/39/96/01/1066399601.db2.gz FNVXUKGXCHETKX-JXFKEZNVSA-N 1 2 490.486 4.346 20 5 JIBDLO CS(=O)(=O)c1cc(C(=O)O[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC001343801681 1066619764 /nfs/dbraw/zinc/61/97/64/1066619764.db2.gz DDRRXURBEJMUSZ-GOSISDBHSA-N 1 2 484.317 4.100 20 5 JIBDLO O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001354969070 1067310269 /nfs/dbraw/zinc/31/02/69/1067310269.db2.gz AAHKNSCKBYQOGS-UHFFFAOYSA-N 1 2 459.437 4.102 20 5 JIBDLO O=C(c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)N(Cc1cc(Br)ccc1F)C1CC1 ZINC001354130910 1068918860 /nfs/dbraw/zinc/91/88/60/1068918860.db2.gz AQCJDQJMHXVQIP-UHFFFAOYSA-N 1 2 459.275 4.487 20 5 JIBDLO COc1ccc(Nc2nc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)cs2)cc1 ZINC000849194818 1068942612 /nfs/dbraw/zinc/94/26/12/1068942612.db2.gz ZRJCRNGCHYAQEB-UHFFFAOYSA-N 1 2 451.464 4.346 20 5 JIBDLO CC(=O)N(c1nc(COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cs1)c1ccccc1F ZINC000849194528 1068943210 /nfs/dbraw/zinc/94/32/10/1068943210.db2.gz QJWYFHNUMVVGCO-UHFFFAOYSA-N 1 2 481.465 4.418 20 5 JIBDLO CC(=O)N(c1nc(COC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cs1)c1ccccc1 ZINC000849194713 1068943239 /nfs/dbraw/zinc/94/32/39/1068943239.db2.gz XMXGFWLFZGDHOZ-UHFFFAOYSA-N 1 2 463.475 4.279 20 5 JIBDLO Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)cs2)c1 ZINC000849194344 1068943692 /nfs/dbraw/zinc/94/36/92/1068943692.db2.gz KGPNNZKUMQROBG-UHFFFAOYSA-N 1 2 491.529 4.392 20 5 JIBDLO O=[N+]([O-])c1ccc(C(F)(F)N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)nc1Cl ZINC001164421800 718889905 /nfs/dbraw/zinc/88/99/05/718889905.db2.gz YHQYSHXMZUGYAV-LBPRGKRZSA-N 1 2 488.676 4.176 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3cc(OC)c([N+](=O)[O-])cc31)CC2 ZINC001164659594 719350556 /nfs/dbraw/zinc/35/05/56/719350556.db2.gz REDDGEWYOQYVSJ-UHFFFAOYSA-N 1 2 499.575 4.241 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3cc(OC)c([N+](=O)[O-])cc31)CC2 ZINC001164659594 719350558 /nfs/dbraw/zinc/35/05/58/719350558.db2.gz REDDGEWYOQYVSJ-UHFFFAOYSA-N 1 2 499.575 4.241 20 5 JIBDLO Cc1cc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164671720 719526735 /nfs/dbraw/zinc/52/67/35/719526735.db2.gz IXJUFYGIZCGVQU-UHFFFAOYSA-N 1 2 477.540 4.371 20 5 JIBDLO Cc1cc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164671720 719526751 /nfs/dbraw/zinc/52/67/51/719526751.db2.gz IXJUFYGIZCGVQU-UHFFFAOYSA-N 1 2 477.540 4.371 20 5 JIBDLO O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CCc4onc(Cn5cc[nH+]c5)c4C3)c(Cl)nn2)cc1 ZINC001164676785 719567661 /nfs/dbraw/zinc/56/76/61/719567661.db2.gz OPHIGPJSEICZBO-UHFFFAOYSA-N 1 2 487.854 4.046 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2C[C@H]3C[NH+](Cc4nccs4)C[C@@H]3C2)c(Cl)nn1 ZINC001164782995 721439285 /nfs/dbraw/zinc/43/92/85/721439285.db2.gz KWHBFVUGRAEMBU-ZIAGYGMSSA-N 1 2 492.939 4.275 20 5 JIBDLO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC001348255872 1066730465 /nfs/dbraw/zinc/73/04/65/1066730465.db2.gz IFQVHILHRVAIBW-LJQANCHMSA-N 1 2 477.304 4.203 20 5 JIBDLO COc1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)cc1SC ZINC001322449242 1067294523 /nfs/dbraw/zinc/29/45/23/1067294523.db2.gz LIYGLALGMJSMSX-UHFFFAOYSA-N 1 2 455.540 4.440 20 5 JIBDLO COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000849194695 1068943019 /nfs/dbraw/zinc/94/30/19/1068943019.db2.gz WYLVCDRQPVSPMU-HSZRJFAPSA-N 1 2 472.457 4.326 20 5 JIBDLO C[C@@H](NC(=O)COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000849194568 1068943783 /nfs/dbraw/zinc/94/37/83/1068943783.db2.gz SSQKLETUNWPRKA-GFCCVEGCSA-N 1 2 463.277 4.122 20 5 JIBDLO O=[N+]([O-])c1ccc(C(F)(F)N2CCO[C@@H](c3[nH+]cn4c3cccc4Br)C2)nc1Cl ZINC001164421798 718890036 /nfs/dbraw/zinc/89/00/36/718890036.db2.gz YHQYSHXMZUGYAV-GFCCVEGCSA-N 1 2 488.676 4.176 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc([N+](=O)[O-])cc(Cl)n1)CC2 ZINC001164663056 719345685 /nfs/dbraw/zinc/34/56/85/719345685.db2.gz CGCHVEDHXVDARZ-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc([N+](=O)[O-])cc(Cl)n1)CC2 ZINC001164663056 719345690 /nfs/dbraw/zinc/34/56/90/719345690.db2.gz CGCHVEDHXVDARZ-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1cc(C(F)(F)N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)c(Cl)nn1 ZINC001164782690 721439256 /nfs/dbraw/zinc/43/92/56/721439256.db2.gz KWHBFVUGRAEMBU-KBPBESRZSA-N 1 2 492.939 4.275 20 5 JIBDLO COc1cc[nH+]cc1Cn1c(Cc2cccnc2)nnc1N(Cc1ccc([N+](=O)[O-])cc1)C(C)C ZINC001315672562 1064903382 /nfs/dbraw/zinc/90/33/82/1064903382.db2.gz VENGMFWDQNOORT-UHFFFAOYSA-N 1 2 473.537 4.039 20 5 JIBDLO C[C@@H](C(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc([N+](=O)[O-])cc1F ZINC001349904899 1066894066 /nfs/dbraw/zinc/89/40/66/1066894066.db2.gz MMAOADIQKUONPY-CQSZACIVSA-N 1 2 455.408 4.080 20 5 JIBDLO O=C(c1ccccc1N1CCCC1=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001319113002 1067067623 /nfs/dbraw/zinc/06/76/23/1067067623.db2.gz POXYMXRAKSSAID-UHFFFAOYSA-N 1 2 490.585 4.408 20 5 JIBDLO CC(C)(C)OC(=O)N[C@](C)(C(=O)Nc1cccc(-n2cc[nH+]c2)c1)c1cccc([N+](=O)[O-])c1 ZINC001354095470 1068894882 /nfs/dbraw/zinc/89/48/82/1068894882.db2.gz DTBCFMLCVJDPCF-QHCPKHFHSA-N 1 2 451.483 4.159 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(Cl)c1[N+](=O)[O-])CC2 ZINC001164663873 719346131 /nfs/dbraw/zinc/34/61/31/719346131.db2.gz ODOXIZXVLKJPIL-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(Cl)c1[N+](=O)[O-])CC2 ZINC001164663873 719346135 /nfs/dbraw/zinc/34/61/35/719346135.db2.gz ODOXIZXVLKJPIL-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc([N+](=O)[O-])n1)CC2 ZINC001164664460 719348978 /nfs/dbraw/zinc/34/89/78/719348978.db2.gz UPPTZCXMOFUGQF-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc([N+](=O)[O-])n1)CC2 ZINC001164664460 719348981 /nfs/dbraw/zinc/34/89/81/719348981.db2.gz UPPTZCXMOFUGQF-UHFFFAOYSA-N 1 2 452.946 4.338 20 5 JIBDLO Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2C[C@@H](C)O[C@H](C(F)(F)F)C2)[nH+]1 ZINC001492525015 1066400762 /nfs/dbraw/zinc/40/07/62/1066400762.db2.gz FNVXUKGXCHETKX-UZLBHIALSA-N 1 2 490.486 4.346 20 5 JIBDLO O=C(CSCC(F)(F)F)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001354113491 1068904740 /nfs/dbraw/zinc/90/47/40/1068904740.db2.gz GXAJHVCIDDGNPS-UHFFFAOYSA-N 1 2 459.515 4.263 20 5 JIBDLO CC(C)c1ccc([C@@H](CNC(=O)c2nn(C)cc2[N+](=O)[O-])[N@@H+]2CCc3sccc3C2)cc1 ZINC001354489119 1069257787 /nfs/dbraw/zinc/25/77/87/1069257787.db2.gz GCZPXBAWLYZIGW-LJQANCHMSA-N 1 2 453.568 4.043 20 5 JIBDLO CC(C)c1ccc([C@@H](CNC(=O)c2nn(C)cc2[N+](=O)[O-])[N@H+]2CCc3sccc3C2)cc1 ZINC001354489119 1069257797 /nfs/dbraw/zinc/25/77/97/1069257797.db2.gz GCZPXBAWLYZIGW-LJQANCHMSA-N 1 2 453.568 4.043 20 5 JIBDLO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1cc([N+](=O)[O-])ccc1SC1CCCC1 ZINC001347775608 1066696863 /nfs/dbraw/zinc/69/68/63/1066696863.db2.gz FFRHDISTPHUWPI-FQEVSTJZSA-N 1 2 455.580 4.260 20 5 JIBDLO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cc([N+](=O)[O-])ccc1SC1CCCC1 ZINC001347775608 1066696867 /nfs/dbraw/zinc/69/68/67/1066696867.db2.gz FFRHDISTPHUWPI-FQEVSTJZSA-N 1 2 455.580 4.260 20 5 JIBDLO Cn1cc(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001318209673 1066960246 /nfs/dbraw/zinc/96/02/46/1066960246.db2.gz HBQBSSZNTBDISX-UHFFFAOYSA-N 1 2 459.510 4.110 20 5 JIBDLO COc1ccc(CSCC(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)cc1[N+](=O)[O-] ZINC001322394528 1067286186 /nfs/dbraw/zinc/28/61/86/1067286186.db2.gz YAXJTPBSCUGSPD-UHFFFAOYSA-N 1 2 469.567 4.338 20 5 JIBDLO CO[C@H](C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)c1ccccc1 ZINC001354113384 1068904895 /nfs/dbraw/zinc/90/48/95/1068904895.db2.gz FJCQESBTCOWFSG-QHCPKHFHSA-N 1 2 451.548 4.355 20 5 JIBDLO Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c1 ZINC001354113958 1068905823 /nfs/dbraw/zinc/90/58/23/1068905823.db2.gz QSHNKKZARPDFTH-UHFFFAOYSA-N 1 2 451.548 4.355 20 5 JIBDLO C[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000849194806 1068943084 /nfs/dbraw/zinc/94/30/84/1068943084.db2.gz YXZNXMFVQGJCSO-LBPRGKRZSA-N 1 2 499.455 4.366 20 5 JIBDLO C[C@H](NC(=O)COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000849194569 1068943678 /nfs/dbraw/zinc/94/36/78/1068943678.db2.gz SSQKLETUNWPRKA-LBPRGKRZSA-N 1 2 463.277 4.122 20 5 JIBDLO CCc1cc2oc(=O)cc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)c2cc1Cl ZINC000849195663 1068944959 /nfs/dbraw/zinc/94/49/59/1068944959.db2.gz WFHWFHMIYGIRME-UHFFFAOYSA-N 1 2 453.838 4.460 20 5 JIBDLO Cc1cccc(CCCn2c(-c3cnccn3)nnc2N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)[nH+]1 ZINC001492525894 1066409294 /nfs/dbraw/zinc/40/92/94/1066409294.db2.gz JAYKMEYMTMAHCQ-UHFFFAOYSA-N 1 2 472.553 4.395 20 5 JIBDLO COc1cc(OCC(=O)O[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] ZINC001343799166 1066619097 /nfs/dbraw/zinc/61/90/97/1066619097.db2.gz IQHIUIJJJDEJGA-LJQANCHMSA-N 1 2 466.277 4.470 20 5 JIBDLO Cc1ccccc1OCC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001350628750 1066981401 /nfs/dbraw/zinc/98/14/01/1066981401.db2.gz MFMBPVKPHFTEIN-UHFFFAOYSA-N 1 2 451.548 4.355 20 5 JIBDLO O=C(COc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC001354694075 1067047061 /nfs/dbraw/zinc/04/70/61/1067047061.db2.gz XRLVIYUXRWXROM-UHFFFAOYSA-N 1 2 455.511 4.186 20 5 JIBDLO CNc1ccc([N+](=O)[O-])cc1C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001321874695 1067220461 /nfs/dbraw/zinc/22/04/61/1067220461.db2.gz FTKRWXXWQUMDED-UHFFFAOYSA-N 1 2 481.534 4.231 20 5 JIBDLO CC(C)(C)OC(=O)N[C@@H](c1noc(-c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)n1)c1ccccc1 ZINC001353963886 1068803987 /nfs/dbraw/zinc/80/39/87/1068803987.db2.gz DDRVGSULJYZVLR-LJQANCHMSA-N 1 2 462.466 4.445 20 5 JIBDLO C[C@@H](NC(=O)COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000849195005 1068942561 /nfs/dbraw/zinc/94/25/61/1068942561.db2.gz KDLAEJNMSZXLLF-GFCCVEGCSA-N 1 2 463.277 4.122 20 5 JIBDLO COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000849194696 1068942867 /nfs/dbraw/zinc/94/28/67/1068942867.db2.gz WYLVCDRQPVSPMU-QHCPKHFHSA-N 1 2 472.457 4.326 20 5 JIBDLO CC(C)[C@@H]1C[C@H](C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CCO1 ZINC001354575179 1069347989 /nfs/dbraw/zinc/34/79/89/1069347989.db2.gz HWRJCLBMSDZOFS-GCJKJVERSA-N 1 2 457.596 4.419 20 5 JIBDLO O=[N+]([O-])c1cccc(C[NH+]2CCN(c3ccc4nnc(-c5cc(Cl)cc(Cl)c5)n4n3)CC2)c1 ZINC001326285858 1066290788 /nfs/dbraw/zinc/29/07/88/1066290788.db2.gz GHYHNEAMNNBLSJ-UHFFFAOYSA-N 1 2 484.347 4.329 20 5 JIBDLO C[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000849194102 1068938279 /nfs/dbraw/zinc/93/82/79/1068938279.db2.gz AVHOEVOWXFTHAU-AWEZNQCLSA-N 1 2 463.475 4.088 20 5 JIBDLO Cc1nn(CCC(=O)O[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] ZINC001343396800 1066613393 /nfs/dbraw/zinc/61/33/93/1066613393.db2.gz XLOSIQRTCIEJKY-KRWDZBQOSA-N 1 2 452.298 4.286 20 5 JIBDLO O=C(O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC001343803577 1066620844 /nfs/dbraw/zinc/62/08/44/1066620844.db2.gz PNFUAPHGWHTDDW-IBGZPJMESA-N 1 2 473.276 4.277 20 5 JIBDLO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)cc1OC ZINC001318230131 1066974039 /nfs/dbraw/zinc/97/40/39/1066974039.db2.gz SYFRGKMZFVGWJC-UHFFFAOYSA-N 1 2 453.499 4.117 20 5 JIBDLO O=C(Nc1cc(-c2ccc(Br)s2)[nH]n1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000515986038 1068272615 /nfs/dbraw/zinc/27/26/15/1068272615.db2.gz TXYNVQKBWHJDDU-UHFFFAOYSA-N 1 2 459.285 4.247 20 5 JIBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)c1 ZINC001164415766 718890131 /nfs/dbraw/zinc/89/01/31/718890131.db2.gz AQSZSMGZZLNCJK-ZDUSSCGKSA-N 1 2 488.676 4.176 20 5 JIBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cnc3ccc([N+](=O)[O-])cc3n1)CC2 ZINC001164664179 719346772 /nfs/dbraw/zinc/34/67/72/719346772.db2.gz SWVFZGICXZVMIM-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cnc3ccc([N+](=O)[O-])cc3n1)CC2 ZINC001164664179 719346773 /nfs/dbraw/zinc/34/67/73/719346773.db2.gz SWVFZGICXZVMIM-UHFFFAOYSA-N 1 2 469.549 4.233 20 5 JIBDLO CSCCCN(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H]1CCCn2cc(C)[nH+]c21 ZINC001316465632 1066366710 /nfs/dbraw/zinc/36/67/10/1066366710.db2.gz OPKKIJLDBHCWQD-SFHVURJKSA-N 1 2 455.588 4.125 20 5 JIBDLO Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2C[C@H](C(F)(F)F)O[C@@H](C)C2)[nH+]1 ZINC001492525013 1066400504 /nfs/dbraw/zinc/40/05/04/1066400504.db2.gz FNVXUKGXCHETKX-OXJNMPFZSA-N 1 2 490.486 4.346 20 5 JIBDLO Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2C[C@@H](C)O[C@@H](C(F)(F)F)C2)[nH+]1 ZINC001492525014 1066400570 /nfs/dbraw/zinc/40/05/70/1066400570.db2.gz FNVXUKGXCHETKX-OXQOHEQNSA-N 1 2 490.486 4.346 20 5 JIBDLO O=C(Nc1ccnn1Cc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001352627142 1067589951 /nfs/dbraw/zinc/58/99/51/1067589951.db2.gz PUUKPIWEPOWGJT-UHFFFAOYSA-N 1 2 456.384 4.296 20 5 JIBDLO CCn1c(-c2ccc([N+](=O)[O-])cc2)nn(C[N@@H+]2CCCN3c4ccccc4C[C@@H]3C2)c1=S ZINC001353225564 1067924944 /nfs/dbraw/zinc/92/49/44/1067924944.db2.gz MDNJDWOLYDAMIZ-HXUWFJFHSA-N 1 2 450.568 4.104 20 5 JIBDLO CCn1c(-c2ccc([N+](=O)[O-])cc2)nn(C[N@H+]2CCCN3c4ccccc4C[C@@H]3C2)c1=S ZINC001353225564 1067924960 /nfs/dbraw/zinc/92/49/60/1067924960.db2.gz MDNJDWOLYDAMIZ-HXUWFJFHSA-N 1 2 450.568 4.104 20 5 JIBDLO CCOc1ccc(Oc2cc(CNC(=O)c3ccc([N+](=O)[O-])c(-n4cc[nH+]c4)c3)ccn2)cc1 ZINC001357945096 1067953641 /nfs/dbraw/zinc/95/36/41/1067953641.db2.gz DVCDVKXWAAOZJH-UHFFFAOYSA-N 1 2 459.462 4.297 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000849195128 1068942390 /nfs/dbraw/zinc/94/23/90/1068942390.db2.gz ODZJQJUONMFNRR-UHFFFAOYSA-N 1 2 468.775 4.248 20 5 JIBDLO COc1ccc(-c2nc(COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)cs2)c(OC)c1 ZINC000849195669 1068944941 /nfs/dbraw/zinc/94/49/41/1068944941.db2.gz WSWTZEXCIRGEQG-UHFFFAOYSA-N 1 2 466.475 4.278 20 5 JIBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3C[C@@H]4C[N@@H+](Cc5nccs5)C[C@@H]4C3)c(Cl)nn2)c1 ZINC001164781030 721439298 /nfs/dbraw/zinc/43/92/98/721439298.db2.gz FGKLDGCKYLWHJI-GASCZTMLSA-N 1 2 492.939 4.275 20 5 JIBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3C[C@@H]4C[N@H+](Cc5nccs5)C[C@@H]4C3)c(Cl)nn2)c1 ZINC001164781030 721439301 /nfs/dbraw/zinc/43/93/01/721439301.db2.gz FGKLDGCKYLWHJI-GASCZTMLSA-N 1 2 492.939 4.275 20 5 JIBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)c(Cl)nn2)c1 ZINC001165054764 722020385 /nfs/dbraw/zinc/02/03/85/722020385.db2.gz BPPKHHXHRVZITB-UHFFFAOYSA-N 1 2 474.899 4.010 20 5 JIBDLO COc1cc(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)c([N+](=O)[O-])cc1OC(F)F ZINC001318261429 1066988857 /nfs/dbraw/zinc/98/88/57/1066988857.db2.gz CWKRAWCCOVYKPT-UHFFFAOYSA-N 1 2 475.452 4.319 20 5 JIBDLO O=C(Nc1ccc(F)cc1)[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000849194089 1068937800 /nfs/dbraw/zinc/93/78/00/1068937800.db2.gz AKTNDRFBFKYGBS-JOCHJYFZSA-N 1 2 460.421 4.456 20 5 JIBDLO O=C(COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000849194928 1068942992 /nfs/dbraw/zinc/94/29/92/1068942992.db2.gz HUTBUTQCNFVIOU-UHFFFAOYSA-N 1 2 468.775 4.248 20 5 JIBDLO Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)n2)cc1 ZINC000849194386 1068943643 /nfs/dbraw/zinc/94/36/43/1068943643.db2.gz LXCWNJUAURHTCK-UHFFFAOYSA-N 1 2 463.475 4.008 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1ccc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nn1 ZINC001164677030 719525493 /nfs/dbraw/zinc/52/54/93/719525493.db2.gz ASUUEKHYRPYNCT-UHFFFAOYSA-N 1 2 463.513 4.062 20 5 JIBDLO O=[N+]([O-])c1ccccc1-c1ccc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nn1 ZINC001164677030 719525502 /nfs/dbraw/zinc/52/55/02/719525502.db2.gz ASUUEKHYRPYNCT-UHFFFAOYSA-N 1 2 463.513 4.062 20 5 JIBDLO Cc1ccc(-c2nc3sccc3c(N3CCCn4c(C[N@@H+](C)C(C)C)nnc4C3)n2)cc1[N+](=O)[O-] ZINC001165010087 721714029 /nfs/dbraw/zinc/71/40/29/721714029.db2.gz ZKTXMGLDLWAHLK-UHFFFAOYSA-N 1 2 492.609 4.417 20 5 JIBDLO Cc1ccc(-c2nc3sccc3c(N3CCCn4c(C[N@H+](C)C(C)C)nnc4C3)n2)cc1[N+](=O)[O-] ZINC001165010087 721714034 /nfs/dbraw/zinc/71/40/34/721714034.db2.gz ZKTXMGLDLWAHLK-UHFFFAOYSA-N 1 2 492.609 4.417 20 5 JIBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164945134 721974547 /nfs/dbraw/zinc/97/45/47/721974547.db2.gz DKQLLOGPVSELQW-UHFFFAOYSA-N 1 2 471.992 4.407 20 5 JIBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164945134 721974549 /nfs/dbraw/zinc/97/45/49/721974549.db2.gz DKQLLOGPVSELQW-UHFFFAOYSA-N 1 2 471.992 4.407 20 5 JIBDLO CC(C)[C@H]1C[C@H](C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CCO1 ZINC001354575187 1069348321 /nfs/dbraw/zinc/34/83/21/1069348321.db2.gz HWRJCLBMSDZOFS-XMSQKQJNSA-N 1 2 457.596 4.419 20 5 JIBDLO COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)cc1 ZINC001350628737 1066981346 /nfs/dbraw/zinc/98/13/46/1066981346.db2.gz WYYCJDNDIPIWJA-UHFFFAOYSA-N 1 2 457.446 4.294 20 5 JIBDLO COc1cccc(C(NC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)c2cccc(OC)c2)c1 ZINC001355076905 1067369909 /nfs/dbraw/zinc/36/99/09/1067369909.db2.gz ZGFFJQUJEURILN-UHFFFAOYSA-N 1 2 458.474 4.317 20 5 JIBDLO O=C(Cc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC001352638862 1067595953 /nfs/dbraw/zinc/59/59/53/1067595953.db2.gz CPGZSSSQUGHDLD-UHFFFAOYSA-N 1 2 457.836 4.034 20 5 JIBDLO CCn1cc([N+](=O)[O-])c(C(=O)N2CC[NH+](Cc3ccc(-c4cccc(Cl)c4)s3)CC2)n1 ZINC001358198063 1068042353 /nfs/dbraw/zinc/04/23/53/1068042353.db2.gz AXNCHXHUIUURIU-UHFFFAOYSA-N 1 2 459.959 4.151 20 5 JIBDLO CO[C@@H](C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)c1ccccc1 ZINC001354113383 1068904852 /nfs/dbraw/zinc/90/48/52/1068904852.db2.gz FJCQESBTCOWFSG-HSZRJFAPSA-N 1 2 451.548 4.355 20 5 JIBDLO O=C(Nc1ccc(F)cc1)[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000849194090 1068937833 /nfs/dbraw/zinc/93/78/33/1068937833.db2.gz AKTNDRFBFKYGBS-QFIPXVFZSA-N 1 2 460.421 4.456 20 5 JIBDLO C[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000849194611 1068943824 /nfs/dbraw/zinc/94/38/24/1068943824.db2.gz UUMZENPIALXUFH-GOSISDBHSA-N 1 2 470.485 4.232 20 5 JIBDLO CCOc1nc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)ccc1[N+](=O)[O-] ZINC001164660537 719352198 /nfs/dbraw/zinc/35/21/98/719352198.db2.gz UUPAVEWYKOEGHC-UHFFFAOYSA-N 1 2 462.554 4.083 20 5 JIBDLO CCOc1nc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)ccc1[N+](=O)[O-] ZINC001164660537 719352202 /nfs/dbraw/zinc/35/22/02/719352202.db2.gz UUPAVEWYKOEGHC-UHFFFAOYSA-N 1 2 462.554 4.083 20 5 JIBDLO CCOc1cc(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)c([N+](=O)[O-])cc1OC ZINC001325992182 1066278663 /nfs/dbraw/zinc/27/86/63/1066278663.db2.gz NIUDMZXNZJSHJD-UHFFFAOYSA-N 1 2 453.499 4.117 20 5 JIBDLO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1cc([N+](=O)[O-])ccc1SC1CCCC1 ZINC001347775614 1066696833 /nfs/dbraw/zinc/69/68/33/1066696833.db2.gz FFRHDISTPHUWPI-HXUWFJFHSA-N 1 2 455.580 4.260 20 5 JIBDLO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cc([N+](=O)[O-])ccc1SC1CCCC1 ZINC001347775614 1066696839 /nfs/dbraw/zinc/69/68/39/1066696839.db2.gz FFRHDISTPHUWPI-HXUWFJFHSA-N 1 2 455.580 4.260 20 5 JIBDLO CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)sc2c1CC[C@@H](C)C2 ZINC001349304796 1066828815 /nfs/dbraw/zinc/82/88/15/1066828815.db2.gz IWKZLIYCFNPZQB-CYBMUJFWSA-N 1 2 454.508 4.396 20 5 JIBDLO CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)sc2c1CC[C@H](C)C2 ZINC001349304797 1066828888 /nfs/dbraw/zinc/82/88/88/1066828888.db2.gz IWKZLIYCFNPZQB-ZDUSSCGKSA-N 1 2 454.508 4.396 20 5 JIBDLO COc1cc(NC(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)ccc1NC(=O)OC(C)(C)C ZINC001350683115 1066988742 /nfs/dbraw/zinc/98/87/42/1066988742.db2.gz UKNRUVJOKYVUMX-UHFFFAOYSA-N 1 2 453.455 4.388 20 5 JIBDLO O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001351672671 1067162218 /nfs/dbraw/zinc/16/22/18/1067162218.db2.gz BNIHTLVSTFKYSP-UHFFFAOYSA-N 1 2 455.474 4.005 20 5 JIBDLO O=C(Nc1ccn(CC[NH+]2CCOCC2)n1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000609428282 1068223102 /nfs/dbraw/zinc/22/31/02/1068223102.db2.gz MBQWBBLZZZQNBR-UHFFFAOYSA-N 1 2 487.969 4.180 20 5 JIBDLO CCOC(=O)c1c(C)c2ccccc2nc1COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000849194772 1068942936 /nfs/dbraw/zinc/94/29/36/1068942936.db2.gz CKZUXWPREPRGGY-UHFFFAOYSA-N 1 2 460.446 4.171 20 5 JIBDLO COC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)c1ccc(C(C)(C)C)cc1 ZINC001354287244 1069066756 /nfs/dbraw/zinc/06/67/56/1069066756.db2.gz CGGAVLJUGQUBAC-IBGZPJMESA-N 1 2 450.495 4.112 20 5 JIBDLO COC(=O)C[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1 ZINC001354288040 1069068397 /nfs/dbraw/zinc/06/83/97/1069068397.db2.gz NSQNCEJXNVKGHU-LJQANCHMSA-N 1 2 450.495 4.112 20 5 JIBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCc4onc(Cn5cc[nH+]c5)c4C3)c(Cl)nn2)c1 ZINC001164676778 719567756 /nfs/dbraw/zinc/56/77/56/719567756.db2.gz OBCXKQTYLYRTDJ-UHFFFAOYSA-N 1 2 487.854 4.046 20 5 JIBDLO