smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(Br)CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCNc2cccc[nH+]2)CC1 ZINC001360851096 1065963200 /nfs/dbraw/zinc/96/32/00/1065963200.db2.gz AOTVDXCTXGJMLR-UHFFFAOYSA-N 1 2 498.385 4.630 20 5 JJBDLO CC(C)CN(Cc1ccccc1Br)C(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001457563999 1066862715 /nfs/dbraw/zinc/86/27/15/1066862715.db2.gz CGTFFKZSVGJIOE-UHFFFAOYSA-N 1 2 457.328 4.841 20 5 JJBDLO O=C(c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)N1CCC(c2ccc(Br)cc2)CC1 ZINC001459523310 1067344195 /nfs/dbraw/zinc/34/41/95/1067344195.db2.gz GVUIPMNAZRULCO-UHFFFAOYSA-N 1 2 455.312 4.563 20 5 JJBDLO CC(C)(C)OC(=O)N(CCC[N@@H+]1CCc2c(Br)ccc([N+](=O)[O-])c2C1)C1CC1 ZINC001460097398 1067554487 /nfs/dbraw/zinc/55/44/87/1067554487.db2.gz GUIZFYCIHCUCKI-UHFFFAOYSA-N 1 2 454.365 4.505 20 5 JJBDLO CC(C)(C)OC(=O)N(CCC[N@H+]1CCc2c(Br)ccc([N+](=O)[O-])c2C1)C1CC1 ZINC001460097398 1067554491 /nfs/dbraw/zinc/55/44/91/1067554491.db2.gz GUIZFYCIHCUCKI-UHFFFAOYSA-N 1 2 454.365 4.505 20 5 JJBDLO O=C(C[N@H+](Cc1ccccc1[N+](=O)[O-])[C@H]1CC[C@H](O)CC1)Nc1ccc(Cl)cc1Cl ZINC001460305213 1067603318 /nfs/dbraw/zinc/60/33/18/1067603318.db2.gz UVLKLLOWGNEOGJ-QAQDUYKDSA-N 1 2 452.338 4.646 20 5 JJBDLO O=C(C[N@@H+](Cc1ccccc1[N+](=O)[O-])[C@H]1CC[C@H](O)CC1)Nc1ccc(Cl)cc1Cl ZINC001460305213 1067603320 /nfs/dbraw/zinc/60/33/20/1067603320.db2.gz UVLKLLOWGNEOGJ-QAQDUYKDSA-N 1 2 452.338 4.646 20 5 JJBDLO COc1c(C)c[nH+]c(CNC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)c1C ZINC001464614587 1068799870 /nfs/dbraw/zinc/79/98/70/1068799870.db2.gz WRMUXIDIFVUBIE-UHFFFAOYSA-N 1 2 454.914 4.811 20 5 JJBDLO O=C(NCC[NH+]1Cc2ccccc2C1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl ZINC001464634717 1068805458 /nfs/dbraw/zinc/80/54/58/1068805458.db2.gz IRFSLOQGSIZBFA-UHFFFAOYSA-N 1 2 450.926 4.606 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3ccc([N+](=O)[O-])cc3n1)CC2 ZINC001164664541 719348521 /nfs/dbraw/zinc/34/85/21/719348521.db2.gz XPCOASSFSODUBH-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3ccc([N+](=O)[O-])cc3n1)CC2 ZINC001164664541 719348523 /nfs/dbraw/zinc/34/85/23/719348523.db2.gz XPCOASSFSODUBH-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])c3ccccc31)CC2 ZINC001164663422 719348735 /nfs/dbraw/zinc/34/87/35/719348735.db2.gz GKAOBSROIMZQPT-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])c3ccccc31)CC2 ZINC001164663422 719348739 /nfs/dbraw/zinc/34/87/39/719348739.db2.gz GKAOBSROIMZQPT-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164658972 719353109 /nfs/dbraw/zinc/35/31/09/719353109.db2.gz NSEDVEXOBACRFG-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164658972 719353113 /nfs/dbraw/zinc/35/31/13/719353113.db2.gz NSEDVEXOBACRFG-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc3ccccc3cc2COc2ccccc2[N+](=O)[O-])CC1 ZINC001164918701 721821791 /nfs/dbraw/zinc/82/17/91/721821791.db2.gz HFTHKRPIYUTGQD-UHFFFAOYSA-N 1 2 498.587 4.668 20 5 JJBDLO O=C(N[C@@H]1CCN(c2cccc[nH+]2)C1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC001545869273 1064280575 /nfs/dbraw/zinc/28/05/75/1064280575.db2.gz HYYAPJHJAKXUTE-MRXNPFEDSA-N 1 2 454.939 4.803 20 5 JJBDLO COC(=O)c1cc(Oc2ccccc2)ccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001434882792 1064315051 /nfs/dbraw/zinc/31/50/51/1064315051.db2.gz IJNRBNSHNIAGPY-UHFFFAOYSA-N 1 2 458.430 4.612 20 5 JJBDLO O=C(CSc1ccccc1[N+](=O)[O-])NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC001435073847 1064496554 /nfs/dbraw/zinc/49/65/54/1064496554.db2.gz HGHLUWOEBWWELF-UHFFFAOYSA-N 1 2 458.543 4.915 20 5 JJBDLO C[C@@H](c1ccsc1)[NH+]1CCN(C(=O)c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])CC1 ZINC001448072439 1066896264 /nfs/dbraw/zinc/89/62/64/1066896264.db2.gz OSECPWVJYIAFOE-SFHVURJKSA-N 1 2 451.548 4.754 20 5 JJBDLO COCC[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](C)c1cccc(C(F)(F)F)c1 ZINC001459385589 1067310228 /nfs/dbraw/zinc/31/02/28/1067310228.db2.gz HDXHIQKPUBGBMF-ZDUSSCGKSA-N 1 2 459.852 4.915 20 5 JJBDLO COCC[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](C)c1cccc(C(F)(F)F)c1 ZINC001459385589 1067310239 /nfs/dbraw/zinc/31/02/39/1067310239.db2.gz HDXHIQKPUBGBMF-ZDUSSCGKSA-N 1 2 459.852 4.915 20 5 JJBDLO CC1CCN(C(=O)OC[C@H]2CCCC[N@@H+]2Cc2cc([N+](=O)[O-])ccc2Br)CC1 ZINC001460066779 1067544236 /nfs/dbraw/zinc/54/42/36/1067544236.db2.gz CFTKNRWCYCITQF-GOSISDBHSA-N 1 2 454.365 4.580 20 5 JJBDLO CC1CCN(C(=O)OC[C@H]2CCCC[N@H+]2Cc2cc([N+](=O)[O-])ccc2Br)CC1 ZINC001460066779 1067544247 /nfs/dbraw/zinc/54/42/47/1067544247.db2.gz CFTKNRWCYCITQF-GOSISDBHSA-N 1 2 454.365 4.580 20 5 JJBDLO O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(C[NH2+][C@H](c2ccccc2)[C@@H](O)c2ccccc2)o1 ZINC001460178092 1067571875 /nfs/dbraw/zinc/57/18/75/1067571875.db2.gz WVYXFVGRXZAMDG-YADHBBJMSA-N 1 2 450.882 4.863 20 5 JJBDLO C[C@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@@H+]1CCS[C@@H](c2ccccc2)C1 ZINC001460357902 1067616941 /nfs/dbraw/zinc/61/69/41/1067616941.db2.gz DQDJZNSTYNWJHB-FOIQADDNSA-N 1 2 454.577 4.835 20 5 JJBDLO C[C@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@H+]1CCS[C@@H](c2ccccc2)C1 ZINC001460357902 1067616943 /nfs/dbraw/zinc/61/69/43/1067616943.db2.gz DQDJZNSTYNWJHB-FOIQADDNSA-N 1 2 454.577 4.835 20 5 JJBDLO Cc1csc([C@H](C)C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)n1 ZINC001464251974 1068675902 /nfs/dbraw/zinc/67/59/02/1068675902.db2.gz VOSUXURXEYGZSY-INIZCTEOSA-N 1 2 456.593 4.536 20 5 JJBDLO O=C(NCc1cc(Br)c2ccccc2c1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001439198654 1065797616 /nfs/dbraw/zinc/79/76/16/1065797616.db2.gz XUPBBEXYFADQOK-UHFFFAOYSA-N 1 2 451.280 4.626 20 5 JJBDLO Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1 ZINC001442016458 1066086062 /nfs/dbraw/zinc/08/60/62/1066086062.db2.gz GYXOUYAPEBASPD-LLVKDONJSA-N 1 2 453.362 4.606 20 5 JJBDLO Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1 ZINC001442016458 1066086074 /nfs/dbraw/zinc/08/60/74/1066086074.db2.gz GYXOUYAPEBASPD-LLVKDONJSA-N 1 2 453.362 4.606 20 5 JJBDLO O=C(CSc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccc2nc(C[NH+]3CCCCC3)[nH]c2c1 ZINC001443385116 1066304015 /nfs/dbraw/zinc/30/40/15/1066304015.db2.gz IRCAGKWPFCQZDD-UHFFFAOYSA-N 1 2 459.959 4.841 20 5 JJBDLO O=[N+]([O-])c1ccc(C(F)(F)F)cc1N1CCC[N@H+](Cc2cn3cc(Cl)ccc3n2)CC1 ZINC001458219679 1067006228 /nfs/dbraw/zinc/00/62/28/1067006228.db2.gz NHZNKEMPKAPJIV-UHFFFAOYSA-N 1 2 453.852 4.627 20 5 JJBDLO O=[N+]([O-])c1ccc(C(F)(F)F)cc1N1CCC[N@@H+](Cc2cn3cc(Cl)ccc3n2)CC1 ZINC001458219679 1067006238 /nfs/dbraw/zinc/00/62/38/1067006238.db2.gz NHZNKEMPKAPJIV-UHFFFAOYSA-N 1 2 453.852 4.627 20 5 JJBDLO CO[C@@H](C)c1nc(C[N@@H+]2CCCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cs1 ZINC001458229489 1067007765 /nfs/dbraw/zinc/00/77/65/1067007765.db2.gz JPOYVQCQUDYCKN-KRWDZBQOSA-N 1 2 453.568 4.533 20 5 JJBDLO CO[C@@H](C)c1nc(C[N@H+]2CCCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cs1 ZINC001458229489 1067007777 /nfs/dbraw/zinc/00/77/77/1067007777.db2.gz JPOYVQCQUDYCKN-KRWDZBQOSA-N 1 2 453.568 4.533 20 5 JJBDLO Cc1nn(-c2ccccc2C)c(C)c1C[N@@H+](C)[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC001459355386 1067302087 /nfs/dbraw/zinc/30/20/87/1067302087.db2.gz QNJVDWGSGKKHMA-QGZVFWFLSA-N 1 2 455.946 4.818 20 5 JJBDLO Cc1nn(-c2ccccc2C)c(C)c1C[N@H+](C)[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC001459355386 1067302095 /nfs/dbraw/zinc/30/20/95/1067302095.db2.gz QNJVDWGSGKKHMA-QGZVFWFLSA-N 1 2 455.946 4.818 20 5 JJBDLO O=C(C[N@H+](Cc1ccccc1Br)C1CCCC1)N1CCc2ccc([N+](=O)[O-])cc21 ZINC001459693060 1067385626 /nfs/dbraw/zinc/38/56/26/1067385626.db2.gz DUHUNRQQOYLYAG-UHFFFAOYSA-N 1 2 458.356 4.691 20 5 JJBDLO O=C(C[N@@H+](Cc1ccccc1Br)C1CCCC1)N1CCc2ccc([N+](=O)[O-])cc21 ZINC001459693060 1067385633 /nfs/dbraw/zinc/38/56/33/1067385633.db2.gz DUHUNRQQOYLYAG-UHFFFAOYSA-N 1 2 458.356 4.691 20 5 JJBDLO O=C(CC[N@@H+]1CCc2c(Br)ccc([N+](=O)[O-])c2C1)Nc1cccc2ccccc21 ZINC001460101721 1067555268 /nfs/dbraw/zinc/55/52/68/1067555268.db2.gz RJEGCAHGYDYSIM-UHFFFAOYSA-N 1 2 454.324 4.897 20 5 JJBDLO O=C(CC[N@H+]1CCc2c(Br)ccc([N+](=O)[O-])c2C1)Nc1cccc2ccccc21 ZINC001460101721 1067555275 /nfs/dbraw/zinc/55/52/75/1067555275.db2.gz RJEGCAHGYDYSIM-UHFFFAOYSA-N 1 2 454.324 4.897 20 5 JJBDLO COc1cc(C[N@@H+]2CCN(c3cccc(Cl)c3)C[C@H]2C)c([N+](=O)[O-])cc1OCC(F)F ZINC001460145251 1067564210 /nfs/dbraw/zinc/56/42/10/1067564210.db2.gz ZLVWPLYARKGXAO-CQSZACIVSA-N 1 2 455.889 4.611 20 5 JJBDLO COc1cc(C[N@H+]2CCN(c3cccc(Cl)c3)C[C@H]2C)c([N+](=O)[O-])cc1OCC(F)F ZINC001460145251 1067564216 /nfs/dbraw/zinc/56/42/16/1067564216.db2.gz ZLVWPLYARKGXAO-CQSZACIVSA-N 1 2 455.889 4.611 20 5 JJBDLO COc1cc(C[N@@H+]2CCN(c3cccc(Cl)c3)C[C@@H]2C)c([N+](=O)[O-])cc1OCC(F)F ZINC001460145250 1067564226 /nfs/dbraw/zinc/56/42/26/1067564226.db2.gz ZLVWPLYARKGXAO-AWEZNQCLSA-N 1 2 455.889 4.611 20 5 JJBDLO COc1cc(C[N@H+]2CCN(c3cccc(Cl)c3)C[C@@H]2C)c([N+](=O)[O-])cc1OCC(F)F ZINC001460145250 1067564231 /nfs/dbraw/zinc/56/42/31/1067564231.db2.gz ZLVWPLYARKGXAO-AWEZNQCLSA-N 1 2 455.889 4.611 20 5 JJBDLO C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(C)cc2Cl)CC1 ZINC001461920841 1067961344 /nfs/dbraw/zinc/96/13/44/1067961344.db2.gz NBMAHEGVOPDMEL-HJDVLLJCSA-N 1 2 457.958 4.572 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)cc(Cl)c1[N+](=O)[O-])CC2 ZINC001164662849 719348493 /nfs/dbraw/zinc/34/84/93/719348493.db2.gz AIGSESYORQAMCX-UHFFFAOYSA-N 1 2 466.973 4.646 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)cc(Cl)c1[N+](=O)[O-])CC2 ZINC001164662849 719348495 /nfs/dbraw/zinc/34/84/95/719348495.db2.gz AIGSESYORQAMCX-UHFFFAOYSA-N 1 2 466.973 4.646 20 5 JJBDLO O=[N+]([O-])c1ccc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc1-c1ccccc1 ZINC001164677849 719530617 /nfs/dbraw/zinc/53/06/17/719530617.db2.gz HJBFVTNAYHNUQY-UHFFFAOYSA-N 1 2 462.525 4.667 20 5 JJBDLO O=[N+]([O-])c1ccc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc1-c1ccccc1 ZINC001164677849 719530625 /nfs/dbraw/zinc/53/06/25/719530625.db2.gz HJBFVTNAYHNUQY-UHFFFAOYSA-N 1 2 462.525 4.667 20 5 JJBDLO O=[N+]([O-])c1ccc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc1-c1ccc(F)cc1 ZINC001164677094 719533523 /nfs/dbraw/zinc/53/35/23/719533523.db2.gz BWOWAZDNEMNBPB-UHFFFAOYSA-N 1 2 480.515 4.806 20 5 JJBDLO O=[N+]([O-])c1ccc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc1-c1ccc(F)cc1 ZINC001164677094 719533538 /nfs/dbraw/zinc/53/35/38/719533538.db2.gz BWOWAZDNEMNBPB-UHFFFAOYSA-N 1 2 480.515 4.806 20 5 JJBDLO O=C(CCc1cc(F)ccc1[N+](=O)[O-])NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC001360072275 1064917334 /nfs/dbraw/zinc/91/73/34/1064917334.db2.gz XWWPQBZQJPIVLX-UHFFFAOYSA-N 1 2 458.493 4.895 20 5 JJBDLO O=C(N[C@H](c1cc(F)cc(Br)c1)C1CC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001436002754 1065103429 /nfs/dbraw/zinc/10/34/29/1065103429.db2.gz SEOUDHLWMDUDGP-IBGZPJMESA-N 1 2 459.275 4.563 20 5 JJBDLO CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001360638004 1065701530 /nfs/dbraw/zinc/70/15/30/1065701530.db2.gz QKHGAHJRYGLIBJ-UHFFFAOYSA-N 1 2 459.978 4.530 20 5 JJBDLO Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1 ZINC001442016460 1066086159 /nfs/dbraw/zinc/08/61/59/1066086159.db2.gz GYXOUYAPEBASPD-NSHDSACASA-N 1 2 453.362 4.606 20 5 JJBDLO Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1 ZINC001442016460 1066086174 /nfs/dbraw/zinc/08/61/74/1066086174.db2.gz GYXOUYAPEBASPD-NSHDSACASA-N 1 2 453.362 4.606 20 5 JJBDLO O=C(CCc1ccc([N+](=O)[O-])cc1Cl)N[C@H]1CCC[N@H+](Cc2ccc(F)cc2Cl)C1 ZINC001443890383 1066381801 /nfs/dbraw/zinc/38/18/01/1066381801.db2.gz OXLHGKJRVIHXIU-KRWDZBQOSA-N 1 2 454.329 4.754 20 5 JJBDLO O=C(CCc1ccc([N+](=O)[O-])cc1Cl)N[C@H]1CCC[N@@H+](Cc2ccc(F)cc2Cl)C1 ZINC001443890383 1066381823 /nfs/dbraw/zinc/38/18/23/1066381823.db2.gz OXLHGKJRVIHXIU-KRWDZBQOSA-N 1 2 454.329 4.754 20 5 JJBDLO COc1cc(C[NH+]2CCC(Oc3ccc(F)cc3F)CC2)c([N+](=O)[O-])cc1OCC(F)F ZINC001459307979 1067289982 /nfs/dbraw/zinc/28/99/82/1067289982.db2.gz GMFLKOMPOVCXCC-UHFFFAOYSA-N 1 2 458.408 4.569 20 5 JJBDLO Cc1cnn(CCCCCN2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c1 ZINC001459312960 1067290970 /nfs/dbraw/zinc/29/09/70/1067290970.db2.gz MBGIJHYOLQBKOC-UHFFFAOYSA-N 1 2 453.612 4.816 20 5 JJBDLO Cc1ccc([C@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)c2ccccn2)cc1 ZINC001460051821 1067539920 /nfs/dbraw/zinc/53/99/20/1067539920.db2.gz BHGCPYHVJYIVCE-FQEVSTJZSA-N 1 2 459.287 4.782 20 5 JJBDLO O=[N+]([O-])c1ccc(C[N@@H+](Cc2cc(Br)c(O)c(Br)c2)C2CC2)cc1 ZINC001461867527 1067950547 /nfs/dbraw/zinc/95/05/47/1067950547.db2.gz NIBRDEJHCCJPSN-UHFFFAOYSA-N 1 2 456.134 4.990 20 5 JJBDLO O=[N+]([O-])c1ccc(C[N@H+](Cc2cc(Br)c(O)c(Br)c2)C2CC2)cc1 ZINC001461867527 1067950554 /nfs/dbraw/zinc/95/05/54/1067950554.db2.gz NIBRDEJHCCJPSN-UHFFFAOYSA-N 1 2 456.134 4.990 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])CC2 ZINC001164664539 719349552 /nfs/dbraw/zinc/34/95/52/719349552.db2.gz XJCAFRIVQOUGRP-UHFFFAOYSA-N 1 2 487.391 4.991 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])CC2 ZINC001164664539 719349555 /nfs/dbraw/zinc/34/95/55/719349555.db2.gz XJCAFRIVQOUGRP-UHFFFAOYSA-N 1 2 487.391 4.991 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3ccccc3cc1[N+](=O)[O-])CC2 ZINC001164660520 719352477 /nfs/dbraw/zinc/35/24/77/719352477.db2.gz USEHJSLWYFDYOI-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3ccccc3cc1[N+](=O)[O-])CC2 ZINC001164660520 719352479 /nfs/dbraw/zinc/35/24/79/719352479.db2.gz USEHJSLWYFDYOI-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO O=C(c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)N1CCC[C@@H]1c1ccc(Br)c(F)c1 ZINC001436076712 1065165105 /nfs/dbraw/zinc/16/51/05/1065165105.db2.gz MBXGALAXZZIYKW-QGZVFWFLSA-N 1 2 459.275 4.659 20 5 JJBDLO O=C(Cc1cc(F)c(Cl)cc1[N+](=O)[O-])NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC001441315688 1066025963 /nfs/dbraw/zinc/02/59/63/1066025963.db2.gz DRTLZLKZJHEKBH-SFHVURJKSA-N 1 2 458.292 4.676 20 5 JJBDLO CCN(C(=O)[C@H](C)c1ccc([N+](=O)[O-])cc1F)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001360906672 1066061015 /nfs/dbraw/zinc/06/10/15/1066061015.db2.gz IYAFIMKUXMWNQK-QGZVFWFLSA-N 1 2 457.550 4.577 20 5 JJBDLO O=C(c1c[nH]c2ccc([N+](=O)[O-])cc21)N(CCCn1cc[nH+]c1)Cc1c(F)cccc1Cl ZINC001443632119 1066341075 /nfs/dbraw/zinc/34/10/75/1066341075.db2.gz LMQCUEKHTWUKFZ-UHFFFAOYSA-N 1 2 455.877 4.798 20 5 JJBDLO O=C(CCc1ccc([N+](=O)[O-])cc1Cl)N[C@@H]1CCC[N@H+](Cc2ccc(F)cc2Cl)C1 ZINC001443892655 1066381976 /nfs/dbraw/zinc/38/19/76/1066381976.db2.gz OXLHGKJRVIHXIU-QGZVFWFLSA-N 1 2 454.329 4.754 20 5 JJBDLO O=C(CCc1ccc([N+](=O)[O-])cc1Cl)N[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2Cl)C1 ZINC001443892655 1066381987 /nfs/dbraw/zinc/38/19/87/1066381987.db2.gz OXLHGKJRVIHXIU-QGZVFWFLSA-N 1 2 454.329 4.754 20 5 JJBDLO CC[C@@H](CNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Cc1cccc(Br)c1 ZINC001456593107 1066636200 /nfs/dbraw/zinc/63/62/00/1066636200.db2.gz DKJNKRLQIABFLX-OAHLLOKOSA-N 1 2 457.328 4.542 20 5 JJBDLO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCN(c3nnc(C(F)(F)F)s3)CC2)s1 ZINC001458105158 1066977020 /nfs/dbraw/zinc/97/70/20/1066977020.db2.gz BBLFFXUVUGPGPB-UHFFFAOYSA-N 1 2 455.487 4.516 20 5 JJBDLO CO[C@H](C)c1nc(C[N@@H+]2CCCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cs1 ZINC001458229493 1067007817 /nfs/dbraw/zinc/00/78/17/1067007817.db2.gz JPOYVQCQUDYCKN-QGZVFWFLSA-N 1 2 453.568 4.533 20 5 JJBDLO CO[C@H](C)c1nc(C[N@H+]2CCCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cs1 ZINC001458229493 1067007828 /nfs/dbraw/zinc/00/78/28/1067007828.db2.gz JPOYVQCQUDYCKN-QGZVFWFLSA-N 1 2 453.568 4.533 20 5 JJBDLO CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCCc2cccc(C)[nH+]2)c([N+](=O)[O-])c1 ZINC001458372407 1067045059 /nfs/dbraw/zinc/04/50/59/1067045059.db2.gz ZSPOKGHUIFOCMN-UHFFFAOYSA-N 1 2 454.552 4.558 20 5 JJBDLO COCC[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](C)c1cccc(C(F)(F)F)c1 ZINC001459385585 1067309763 /nfs/dbraw/zinc/30/97/63/1067309763.db2.gz HDXHIQKPUBGBMF-CYBMUJFWSA-N 1 2 459.852 4.915 20 5 JJBDLO COCC[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](C)c1cccc(C(F)(F)F)c1 ZINC001459385585 1067309775 /nfs/dbraw/zinc/30/97/75/1067309775.db2.gz HDXHIQKPUBGBMF-CYBMUJFWSA-N 1 2 459.852 4.915 20 5 JJBDLO COC(=O)c1ccc([N+](=O)[O-])c(C[NH+](Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1 ZINC001459436355 1067324789 /nfs/dbraw/zinc/32/47/89/1067324789.db2.gz HFQATXYUJCSLCF-UHFFFAOYSA-N 1 2 450.491 4.601 20 5 JJBDLO O=C(C[NH+]1CCC(c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC001460180705 1067572764 /nfs/dbraw/zinc/57/27/64/1067572764.db2.gz JXBFBRMTNRJIPS-UHFFFAOYSA-N 1 2 457.836 4.965 20 5 JJBDLO CC(C)c1nn(Cc2ccccc2)c(Cl)c1C[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC001461971040 1067972050 /nfs/dbraw/zinc/97/20/50/1067972050.db2.gz NGYQALKVOKRPMO-UHFFFAOYSA-N 1 2 453.974 4.939 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cc(C)c1[N+](=O)[O-])CC2 ZINC001164663531 719348554 /nfs/dbraw/zinc/34/85/54/719348554.db2.gz JYOBDLZBITVACW-UHFFFAOYSA-N 1 2 466.973 4.646 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cc(C)c1[N+](=O)[O-])CC2 ZINC001164663531 719348557 /nfs/dbraw/zinc/34/85/57/719348557.db2.gz JYOBDLZBITVACW-UHFFFAOYSA-N 1 2 466.973 4.646 20 5 JJBDLO O=C(Nc1nc(-c2ccccc2OC(F)F)cs1)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001435027411 1064444617 /nfs/dbraw/zinc/44/46/17/1064444617.db2.gz BQIPUTKSUNZFFO-UHFFFAOYSA-N 1 2 457.418 4.758 20 5 JJBDLO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC001441288698 1066022866 /nfs/dbraw/zinc/02/28/66/1066022866.db2.gz KZZBSAOKWPSOJO-AUUYWEPGSA-N 1 2 451.951 4.821 20 5 JJBDLO O=C(Nc1cccc2c1CN(c1cccc[nH+]1)C2)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-] ZINC001458054758 1066962575 /nfs/dbraw/zinc/96/25/75/1066962575.db2.gz IKBFCMOOTOHGQR-UHFFFAOYSA-N 1 2 458.396 4.703 20 5 JJBDLO Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1NC1CC[NH+](Cc2cc(Cl)cc(Cl)c2)CC1 ZINC001458281629 1067020605 /nfs/dbraw/zinc/02/06/05/1067020605.db2.gz FKKZOILINRCXNB-UHFFFAOYSA-N 1 2 452.264 4.730 20 5 JJBDLO C[N@H+](Cc1ccccc1NS(=O)(=O)c1ccc2ncccc2c1[N+](=O)[O-])C1CCCCC1 ZINC001462778243 1068165370 /nfs/dbraw/zinc/16/53/70/1068165370.db2.gz QQHUJSKOTGMSJN-UHFFFAOYSA-N 1 2 454.552 4.708 20 5 JJBDLO C[N@@H+](Cc1ccccc1NS(=O)(=O)c1ccc2ncccc2c1[N+](=O)[O-])C1CCCCC1 ZINC001462778243 1068165378 /nfs/dbraw/zinc/16/53/78/1068165378.db2.gz QQHUJSKOTGMSJN-UHFFFAOYSA-N 1 2 454.552 4.708 20 5 JJBDLO CCc1cccc(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c1O ZINC001464251718 1068675969 /nfs/dbraw/zinc/67/59/69/1068675969.db2.gz UYBFLJYPJCERNB-UHFFFAOYSA-N 1 2 451.548 4.549 20 5 JJBDLO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1SCC1CCCC1 ZINC001359887624 1064584058 /nfs/dbraw/zinc/58/40/58/1064584058.db2.gz OSWBZKRAFHFGCM-UHFFFAOYSA-N 1 2 455.580 4.962 20 5 JJBDLO CCN(C(=O)c1cc(SC)ccc1[N+](=O)[O-])C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001360637815 1065701619 /nfs/dbraw/zinc/70/16/19/1065701619.db2.gz HGYFPBASJPUQAD-UHFFFAOYSA-N 1 2 457.600 4.670 20 5 JJBDLO CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)NCCN(Cc1ccccc1)c1cccc[nH+]1 ZINC001439112469 1065789033 /nfs/dbraw/zinc/78/90/33/1065789033.db2.gz ZZJGLVMWXHJYKA-UHFFFAOYSA-N 1 2 450.564 4.927 20 5 JJBDLO CCN(C(=O)c1ccc(SC)c([N+](=O)[O-])c1)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001360907241 1066061438 /nfs/dbraw/zinc/06/14/38/1066061438.db2.gz ZOOQJSKLLFKJDE-UHFFFAOYSA-N 1 2 457.600 4.670 20 5 JJBDLO CC[C@@H](c1ccc(F)cc1F)[NH+]1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC001459496791 1067339043 /nfs/dbraw/zinc/33/90/43/1067339043.db2.gz RMQXSICFSAUCAP-IBGZPJMESA-N 1 2 454.315 4.904 20 5 JJBDLO O=[N+]([O-])c1ccc2c(c1)C[N@@H+](CCCOc1c(Br)cccc1Br)C2 ZINC001459586140 1067357606 /nfs/dbraw/zinc/35/76/06/1067357606.db2.gz ANIAMYIUYNHKHL-UHFFFAOYSA-N 1 2 456.134 4.905 20 5 JJBDLO O=[N+]([O-])c1ccc2c(c1)C[N@H+](CCCOc1c(Br)cccc1Br)C2 ZINC001459586140 1067357613 /nfs/dbraw/zinc/35/76/13/1067357613.db2.gz ANIAMYIUYNHKHL-UHFFFAOYSA-N 1 2 456.134 4.905 20 5 JJBDLO C[C@@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@@H+]1CCS[C@@H](c2ccccc2)C1 ZINC001460357903 1067616808 /nfs/dbraw/zinc/61/68/08/1067616808.db2.gz DQDJZNSTYNWJHB-MGPUTAFESA-N 1 2 454.577 4.835 20 5 JJBDLO C[C@@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@H+]1CCS[C@@H](c2ccccc2)C1 ZINC001460357903 1067616816 /nfs/dbraw/zinc/61/68/16/1067616816.db2.gz DQDJZNSTYNWJHB-MGPUTAFESA-N 1 2 454.577 4.835 20 5 JJBDLO O=[N+]([O-])c1cc(C[NH2+]Cc2cccc(F)c2I)cc(C(F)(F)F)c1 ZINC001461486099 1067872700 /nfs/dbraw/zinc/87/27/00/1067872700.db2.gz PFQMLUDIUBGTBR-UHFFFAOYSA-N 1 2 454.161 4.647 20 5 JJBDLO C/C(=C/c1cccc([N+](=O)[O-])c1)C[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2Cl)CC1 ZINC001461920846 1067961538 /nfs/dbraw/zinc/96/15/38/1067961538.db2.gz NBMAHEGVOPDMEL-LJLZWOEMSA-N 1 2 457.958 4.572 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cccc([N+](=O)[O-])c3n1)CC2 ZINC001164663929 719349780 /nfs/dbraw/zinc/34/97/80/719349780.db2.gz PHYOFEDBEXTMNJ-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3cccc([N+](=O)[O-])c3n1)CC2 ZINC001164663929 719349781 /nfs/dbraw/zinc/34/97/81/719349781.db2.gz PHYOFEDBEXTMNJ-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO O=C(c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)N1CCC[C@H]1c1ccc(Br)c(F)c1 ZINC001436076711 1065165176 /nfs/dbraw/zinc/16/51/76/1065165176.db2.gz MBXGALAXZZIYKW-KRWDZBQOSA-N 1 2 459.275 4.659 20 5 JJBDLO C[C@H](c1ccsc1)[NH+]1CCN(C(=O)c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])CC1 ZINC001448072435 1066896253 /nfs/dbraw/zinc/89/62/53/1066896253.db2.gz OSECPWVJYIAFOE-GOSISDBHSA-N 1 2 451.548 4.754 20 5 JJBDLO COc1cc(C(=O)Nc2ccccc2-c2[nH+]cc3n2CCCC3)c([N+](=O)[O-])cc1OC(F)F ZINC001459451562 1067326390 /nfs/dbraw/zinc/32/63/90/1067326390.db2.gz HZQJIOUTOARYFE-UHFFFAOYSA-N 1 2 458.421 4.657 20 5 JJBDLO COc1cc([N+](=O)[O-])ccc1C[N@@H+]1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1 ZINC001459504987 1067340265 /nfs/dbraw/zinc/34/02/65/1067340265.db2.gz VEBNSEZKHIWORB-UHFFFAOYSA-N 1 2 450.470 4.945 20 5 JJBDLO COc1cc([N+](=O)[O-])ccc1C[N@H+]1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1 ZINC001459504987 1067340273 /nfs/dbraw/zinc/34/02/73/1067340273.db2.gz VEBNSEZKHIWORB-UHFFFAOYSA-N 1 2 450.470 4.945 20 5 JJBDLO O=C(C[N@@H+](CCOc1cccc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)Nc1ccccc1F ZINC001459744139 1067403094 /nfs/dbraw/zinc/40/30/94/1067403094.db2.gz VRIAHOVXDKZXHL-UHFFFAOYSA-N 1 2 457.889 4.907 20 5 JJBDLO O=C(C[N@H+](CCOc1cccc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)Nc1ccccc1F ZINC001459744139 1067403096 /nfs/dbraw/zinc/40/30/96/1067403096.db2.gz VRIAHOVXDKZXHL-UHFFFAOYSA-N 1 2 457.889 4.907 20 5 JJBDLO O=[N+]([O-])c1cc(I)cc(C[NH+]2CCC(c3cccc(F)c3F)CC2)c1 ZINC001460296821 1067600898 /nfs/dbraw/zinc/60/08/98/1067600898.db2.gz JGEIHFAUDGBSFT-UHFFFAOYSA-N 1 2 458.246 4.857 20 5 JJBDLO C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@H+]1C[C@@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 ZINC001460300943 1067601787 /nfs/dbraw/zinc/60/17/87/1067601787.db2.gz JSCISDQXNPZQFA-ZYSHUDEJSA-N 1 2 473.957 4.633 20 5 JJBDLO C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@@H+]1C[C@@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 ZINC001460300943 1067601789 /nfs/dbraw/zinc/60/17/89/1067601789.db2.gz JSCISDQXNPZQFA-ZYSHUDEJSA-N 1 2 473.957 4.633 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(-c3ccc([N+](=O)[O-])cc3)nn1)CC2 ZINC001164658992 719353828 /nfs/dbraw/zinc/35/38/28/719353828.db2.gz OWOCEPWAABAMII-UHFFFAOYSA-N 1 2 495.587 4.747 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(-c3ccc([N+](=O)[O-])cc3)nn1)CC2 ZINC001164658992 719353830 /nfs/dbraw/zinc/35/38/30/719353830.db2.gz OWOCEPWAABAMII-UHFFFAOYSA-N 1 2 495.587 4.747 20 5 JJBDLO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)ccc21 ZINC001164673417 719512107 /nfs/dbraw/zinc/51/21/07/719512107.db2.gz SRCJNNDLUGOHHJ-UHFFFAOYSA-N 1 2 470.932 4.807 20 5 JJBDLO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)ccc21 ZINC001164673417 719512114 /nfs/dbraw/zinc/51/21/14/719512114.db2.gz SRCJNNDLUGOHHJ-UHFFFAOYSA-N 1 2 470.932 4.807 20 5 JJBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCc4onc(Cn5cc[nH+]c5)c4C3)cnc2Cl)c1 ZINC001164676862 719568224 /nfs/dbraw/zinc/56/82/24/719568224.db2.gz PYDYFLQRFGMTGC-UHFFFAOYSA-N 1 2 486.866 4.651 20 5 JJBDLO O=C(Nc1nc2ccccc2n1CCCn1cc[nH+]c1)c1cc(C(F)(F)F)ccc1[N+](=O)[O-] ZINC001435050722 1064469301 /nfs/dbraw/zinc/46/93/01/1064469301.db2.gz BDFISOOAOTZMJN-UHFFFAOYSA-N 1 2 458.400 4.502 20 5 JJBDLO O=C(N[C@@H]1CCN(c2cccc[nH+]2)C1)c1ccc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)c1 ZINC001435591701 1064857399 /nfs/dbraw/zinc/85/73/99/1064857399.db2.gz HOUVNKPQJHMFJZ-QGZVFWFLSA-N 1 2 454.939 4.803 20 5 JJBDLO CC[C@@H](CNC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)Cc1cccc(Br)c1 ZINC001360814476 1065927502 /nfs/dbraw/zinc/92/75/02/1065927502.db2.gz FTLXQLOTEVYYOQ-OAHLLOKOSA-N 1 2 457.328 4.542 20 5 JJBDLO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC001441288708 1066022705 /nfs/dbraw/zinc/02/27/05/1066022705.db2.gz KZZBSAOKWPSOJO-IFXJQAMLSA-N 1 2 451.951 4.821 20 5 JJBDLO CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC001455455716 1066391877 /nfs/dbraw/zinc/39/18/77/1066391877.db2.gz LKWAOORJAOXFQL-NRFANRHFSA-N 1 2 454.527 4.767 20 5 JJBDLO CC(C)(C)OC(=O)[C@H]1CC[N@@H+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564178 1067352712 /nfs/dbraw/zinc/35/27/12/1067352712.db2.gz KZOOJEYXWOGQEV-JXFKEZNVSA-N 1 2 459.930 4.592 20 5 JJBDLO CC(C)(C)OC(=O)[C@H]1CC[N@H+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564178 1067352719 /nfs/dbraw/zinc/35/27/19/1067352719.db2.gz KZOOJEYXWOGQEV-JXFKEZNVSA-N 1 2 459.930 4.592 20 5 JJBDLO O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(C[N@H+](Cc2ccccc2)C[C@H](O)c2ccco2)o1 ZINC001459615767 1067365056 /nfs/dbraw/zinc/36/50/56/1067365056.db2.gz OUXIIVFALPPMLW-IBGZPJMESA-N 1 2 454.870 4.627 20 5 JJBDLO O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(C[N@@H+](Cc2ccccc2)C[C@H](O)c2ccco2)o1 ZINC001459615767 1067365064 /nfs/dbraw/zinc/36/50/64/1067365064.db2.gz OUXIIVFALPPMLW-IBGZPJMESA-N 1 2 454.870 4.627 20 5 JJBDLO Cc1ccc([C@@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)c2ccccn2)cc1 ZINC001460051827 1067539761 /nfs/dbraw/zinc/53/97/61/1067539761.db2.gz BHGCPYHVJYIVCE-HXUWFJFHSA-N 1 2 459.287 4.782 20 5 JJBDLO C[C@@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@@H+]1CCS[C@H](c2ccccc2)C1 ZINC001460357907 1067617338 /nfs/dbraw/zinc/61/73/38/1067617338.db2.gz DQDJZNSTYNWJHB-YWZLYKJASA-N 1 2 454.577 4.835 20 5 JJBDLO C[C@@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@H+]1CCS[C@H](c2ccccc2)C1 ZINC001460357907 1067617342 /nfs/dbraw/zinc/61/73/42/1067617342.db2.gz DQDJZNSTYNWJHB-YWZLYKJASA-N 1 2 454.577 4.835 20 5 JJBDLO Cc1cc(NC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)nn1-c1cccc(C(F)(F)F)c1 ZINC001461318844 1067827335 /nfs/dbraw/zinc/82/73/35/1067827335.db2.gz WEIXKPVZNBSNGI-UHFFFAOYSA-N 1 2 456.384 4.546 20 5 JJBDLO C/C(=C\c1cccc([N+](=O)[O-])c1)C[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2Cl)CC1 ZINC001461920830 1067961416 /nfs/dbraw/zinc/96/14/16/1067961416.db2.gz NBMAHEGVOPDMEL-BIRYMOPTSA-N 1 2 457.958 4.572 20 5 JJBDLO Cc1ccc([C@H](Cn2cc[nH+]c2)NC(=O)c2cc([N+](=O)[O-])cc(Br)c2C)c(C)c1 ZINC001435660500 1064914929 /nfs/dbraw/zinc/91/49/29/1064914929.db2.gz LUAKVJRUZPNLOD-FQEVSTJZSA-N 1 2 457.328 4.650 20 5 JJBDLO O=C(NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc([N+](=O)[O-])c2cccnc12 ZINC001443763271 1066363848 /nfs/dbraw/zinc/36/38/48/1066363848.db2.gz CXPXQWAWDLUWRE-UHFFFAOYSA-N 1 2 459.333 4.844 20 5 JJBDLO CC[C@H](CNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)Cc1cccc(Br)c1 ZINC001456593085 1066636151 /nfs/dbraw/zinc/63/61/51/1066636151.db2.gz DKJNKRLQIABFLX-HNNXBMFYSA-N 1 2 457.328 4.542 20 5 JJBDLO COc1cccc(COc2cccc(NC(=O)c3ccc([N+](=O)[O-])c(-n4cc[nH+]c4)c3)c2C)c1 ZINC001457984505 1066952023 /nfs/dbraw/zinc/95/20/23/1066952023.db2.gz OXZBFURZHCOBJK-UHFFFAOYSA-N 1 2 458.474 4.929 20 5 JJBDLO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCN(c3ncccc3Br)CC2)s1 ZINC001458110787 1066978607 /nfs/dbraw/zinc/97/86/07/1066978607.db2.gz ZKFWCIXNMFYCDP-UHFFFAOYSA-N 1 2 459.369 4.803 20 5 JJBDLO CC(C)(C)OC(=O)[C@@H]1CC[N@@H+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564188 1067352815 /nfs/dbraw/zinc/35/28/15/1067352815.db2.gz KZOOJEYXWOGQEV-UZLBHIALSA-N 1 2 459.930 4.592 20 5 JJBDLO CC(C)(C)OC(=O)[C@@H]1CC[N@H+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564188 1067352824 /nfs/dbraw/zinc/35/28/24/1067352824.db2.gz KZOOJEYXWOGQEV-UZLBHIALSA-N 1 2 459.930 4.592 20 5 JJBDLO Cc1cc([N+](=O)[O-])c(F)c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1F ZINC001463654971 1068482994 /nfs/dbraw/zinc/48/29/94/1068482994.db2.gz JGZMZJRHMQLYKG-UHFFFAOYSA-N 1 2 451.473 4.729 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])CC2 ZINC001164662992 719348484 /nfs/dbraw/zinc/34/84/84/719348484.db2.gz BUGGZNHIMYUECS-UHFFFAOYSA-N 1 2 487.391 4.991 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])CC2 ZINC001164662992 719348487 /nfs/dbraw/zinc/34/84/87/719348487.db2.gz BUGGZNHIMYUECS-UHFFFAOYSA-N 1 2 487.391 4.991 20 5 JJBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc(-c3ccc(C)c([N+](=O)[O-])c3)nc3sccc32)CC1 ZINC001164918772 721819227 /nfs/dbraw/zinc/81/92/27/721819227.db2.gz UWVNENYKDFXWFE-UHFFFAOYSA-N 1 2 489.605 4.521 20 5 JJBDLO Cn1cc[nH+]c1C[C@H](NC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1 ZINC001437967902 1065638917 /nfs/dbraw/zinc/63/89/17/1065638917.db2.gz NMJWHPWCRMNSKZ-QHCPKHFHSA-N 1 2 456.502 4.621 20 5 JJBDLO CC[C@H](CNC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)Cc1cccc(Br)c1 ZINC001360814475 1065927478 /nfs/dbraw/zinc/92/74/78/1065927478.db2.gz FTLXQLOTEVYYOQ-HNNXBMFYSA-N 1 2 457.328 4.542 20 5 JJBDLO O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccc2nc(C[NH+]3CCCCC3)[nH]c2c1 ZINC001443390295 1066305627 /nfs/dbraw/zinc/30/56/27/1066305627.db2.gz ZNRXHNJUENHZHP-UHFFFAOYSA-N 1 2 457.918 4.518 20 5 JJBDLO Cc1cc([C@@H]2CCCN2C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)ccc1Br ZINC001448540799 1066937519 /nfs/dbraw/zinc/93/75/19/1066937519.db2.gz LSSLZLLTCLPTKY-SFHVURJKSA-N 1 2 455.312 4.829 20 5 JJBDLO COc1cc(C[NH+]2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc(OC)c1 ZINC001458239559 1067009680 /nfs/dbraw/zinc/00/96/80/1067009680.db2.gz XDJRJGCFDCAEFO-UHFFFAOYSA-N 1 2 459.852 4.606 20 5 JJBDLO CN1CC[N@@H+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)Cc2ccccc21 ZINC001459422715 1067320837 /nfs/dbraw/zinc/32/08/37/1067320837.db2.gz CWZYUOVLMJQHAV-HSZRJFAPSA-N 1 2 450.926 4.880 20 5 JJBDLO CN1CC[N@H+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)Cc2ccccc21 ZINC001459422715 1067320849 /nfs/dbraw/zinc/32/08/49/1067320849.db2.gz CWZYUOVLMJQHAV-HSZRJFAPSA-N 1 2 450.926 4.880 20 5 JJBDLO CN1CC[N@@H+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)Cc2ccccc21 ZINC001459422719 1067320914 /nfs/dbraw/zinc/32/09/14/1067320914.db2.gz CWZYUOVLMJQHAV-QHCPKHFHSA-N 1 2 450.926 4.880 20 5 JJBDLO CN1CC[N@H+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)Cc2ccccc21 ZINC001459422719 1067320927 /nfs/dbraw/zinc/32/09/27/1067320927.db2.gz CWZYUOVLMJQHAV-QHCPKHFHSA-N 1 2 450.926 4.880 20 5 JJBDLO CCCCSc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001463774921 1068521030 /nfs/dbraw/zinc/52/10/30/1068521030.db2.gz ZDMZRSNNBVHPRT-UHFFFAOYSA-N 1 2 457.600 4.671 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3cc([N+](=O)[O-])ccc31)CC2 ZINC001164662925 719355784 /nfs/dbraw/zinc/35/57/84/719355784.db2.gz AVSONDOITKTSFI-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc3cc([N+](=O)[O-])ccc31)CC2 ZINC001164662925 719355787 /nfs/dbraw/zinc/35/57/87/719355787.db2.gz AVSONDOITKTSFI-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164678594 719529413 /nfs/dbraw/zinc/52/94/13/719529413.db2.gz MBQGVQAJVFCDEU-UHFFFAOYSA-N 1 2 470.932 4.807 20 5 JJBDLO O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164678594 719529423 /nfs/dbraw/zinc/52/94/23/719529423.db2.gz MBQGVQAJVFCDEU-UHFFFAOYSA-N 1 2 470.932 4.807 20 5 JJBDLO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1SCC1CCCC1 ZINC001434909560 1064336081 /nfs/dbraw/zinc/33/60/81/1064336081.db2.gz KIRHCPIWFPTAIN-UHFFFAOYSA-N 1 2 455.580 4.962 20 5 JJBDLO CCN(C(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)[C@H](c1cccnc1)c1ccc(F)c(C)c1 ZINC001359858389 1064545944 /nfs/dbraw/zinc/54/59/44/1064545944.db2.gz LRBQURRXTFPMBA-DEOSSOPVSA-N 1 2 459.481 4.875 20 5 JJBDLO Cc1ccc([C@@H](Cn2cc[nH+]c2)NC(=O)c2cc([N+](=O)[O-])cc(Br)c2C)c(C)c1 ZINC001435660516 1064914908 /nfs/dbraw/zinc/91/49/08/1064914908.db2.gz LUAKVJRUZPNLOD-HXUWFJFHSA-N 1 2 457.328 4.650 20 5 JJBDLO C[N@@H+]1CCc2nc(NC(=O)c3ccc(NCc4ccccc4Cl)c([N+](=O)[O-])c3)sc2C1 ZINC000023607061 1065576310 /nfs/dbraw/zinc/57/63/10/1065576310.db2.gz SYTNWJVEUKJMNM-UHFFFAOYSA-N 1 2 457.943 4.557 20 5 JJBDLO C[N@H+]1CCc2nc(NC(=O)c3ccc(NCc4ccccc4Cl)c([N+](=O)[O-])c3)sc2C1 ZINC000023607061 1065576319 /nfs/dbraw/zinc/57/63/19/1065576319.db2.gz SYTNWJVEUKJMNM-UHFFFAOYSA-N 1 2 457.943 4.557 20 5 JJBDLO O=C(Nc1ccc(C(F)(F)F)c(Br)c1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001459002569 1067226785 /nfs/dbraw/zinc/22/67/85/1067226785.db2.gz ULUSGGMYRHSGOR-UHFFFAOYSA-N 1 2 455.190 4.814 20 5 JJBDLO COc1cc(C[N@H+](C)Cc2cc(Br)cs2)c([N+](=O)[O-])cc1OCC(F)F ZINC001459314455 1067291662 /nfs/dbraw/zinc/29/16/62/1067291662.db2.gz XABLTLRIAJFCFM-UHFFFAOYSA-N 1 2 451.289 4.703 20 5 JJBDLO COc1cc(C[N@@H+](C)Cc2cc(Br)cs2)c([N+](=O)[O-])cc1OCC(F)F ZINC001459314455 1067291668 /nfs/dbraw/zinc/29/16/68/1067291668.db2.gz XABLTLRIAJFCFM-UHFFFAOYSA-N 1 2 451.289 4.703 20 5 JJBDLO CC(C)(C)OC(=O)[C@@H]1CC[N@@H+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564185 1067352860 /nfs/dbraw/zinc/35/28/60/1067352860.db2.gz KZOOJEYXWOGQEV-OXQOHEQNSA-N 1 2 459.930 4.592 20 5 JJBDLO CC(C)(C)OC(=O)[C@@H]1CC[N@H+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564185 1067352868 /nfs/dbraw/zinc/35/28/68/1067352868.db2.gz KZOOJEYXWOGQEV-OXQOHEQNSA-N 1 2 459.930 4.592 20 5 JJBDLO CC(C)(C)c1csc(CC2CC[NH+](CC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])CC2)n1 ZINC001460400642 1067626970 /nfs/dbraw/zinc/62/69/70/1067626970.db2.gz GTLGZWNLAHNABM-UHFFFAOYSA-N 1 2 450.992 4.895 20 5 JJBDLO CC1CCN(c2ccc(C(=O)NCc3cc[nH+]c(N4CCCCCC4)c3)cc2[N+](=O)[O-])CC1 ZINC001545865276 1064272827 /nfs/dbraw/zinc/27/28/27/1064272827.db2.gz VHTWHGFWGZWSTD-UHFFFAOYSA-N 1 2 451.571 4.537 20 5 JJBDLO O=C(N[C@H]1CCN(c2cccc[nH+]2)C1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC001545869272 1064280730 /nfs/dbraw/zinc/28/07/30/1064280730.db2.gz HYYAPJHJAKXUTE-INIZCTEOSA-N 1 2 454.939 4.803 20 5 JJBDLO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC001441288715 1066022808 /nfs/dbraw/zinc/02/28/08/1066022808.db2.gz KZZBSAOKWPSOJO-KUHUBIRLSA-N 1 2 451.951 4.821 20 5 JJBDLO O=C(Cc1cc(F)c(Cl)cc1[N+](=O)[O-])NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC001441315686 1066026310 /nfs/dbraw/zinc/02/63/10/1066026310.db2.gz DRTLZLKZJHEKBH-GOSISDBHSA-N 1 2 458.292 4.676 20 5 JJBDLO CN(C)c1ccc([NH+]2CCC(NC(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)CC2)cc1 ZINC001360880581 1066033777 /nfs/dbraw/zinc/03/37/77/1066033777.db2.gz FYGIVKBJEQOBJZ-UHFFFAOYSA-N 1 2 459.550 4.803 20 5 JJBDLO CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC001455455718 1066391741 /nfs/dbraw/zinc/39/17/41/1066391741.db2.gz LKWAOORJAOXFQL-OAQYLSRUSA-N 1 2 454.527 4.767 20 5 JJBDLO CCN(C(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001444480363 1066465266 /nfs/dbraw/zinc/46/52/66/1066465266.db2.gz MNPCKXCNMMMTKM-UHFFFAOYSA-N 1 2 459.978 4.530 20 5 JJBDLO O=[N+]([O-])c1cnc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(Br)c1 ZINC001458064401 1066965277 /nfs/dbraw/zinc/96/52/77/1066965277.db2.gz YPPAOAIYFNMKMI-UHFFFAOYSA-N 1 2 453.340 4.664 20 5 JJBDLO C[NH+]1CCN(c2ccc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2Br)CC1 ZINC001458324313 1067031009 /nfs/dbraw/zinc/03/10/09/1067031009.db2.gz VOXKJOOOGOPNQY-UHFFFAOYSA-N 1 2 459.266 4.872 20 5 JJBDLO O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001458356690 1067041300 /nfs/dbraw/zinc/04/13/00/1067041300.db2.gz IHAMUYXFTYARGT-UHFFFAOYSA-N 1 2 451.335 4.751 20 5 JJBDLO Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 ZINC001459654696 1067372639 /nfs/dbraw/zinc/37/26/39/1067372639.db2.gz NNIRNZZYSJEJEY-UHFFFAOYSA-N 1 2 452.338 4.830 20 5 JJBDLO CC(C)(C)OC(=O)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccc(Br)cc1[N+](=O)[O-] ZINC001459698356 1067387417 /nfs/dbraw/zinc/38/74/17/1067387417.db2.gz ZCXHBHCQKKIRRU-ALOPSCKCSA-N 1 2 454.365 4.768 20 5 JJBDLO CC(C)(C)OC(=O)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1ccc(Br)cc1[N+](=O)[O-] ZINC001459698356 1067387426 /nfs/dbraw/zinc/38/74/26/1067387426.db2.gz ZCXHBHCQKKIRRU-ALOPSCKCSA-N 1 2 454.365 4.768 20 5 JJBDLO O=C(NC1CCCCC1)OC[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1Br ZINC001460198926 1067577212 /nfs/dbraw/zinc/57/72/12/1067577212.db2.gz QWKSNXCKGKHBGG-GOSISDBHSA-N 1 2 454.365 4.771 20 5 JJBDLO O=C(NC1CCCCC1)OC[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1Br ZINC001460198926 1067577219 /nfs/dbraw/zinc/57/72/19/1067577219.db2.gz QWKSNXCKGKHBGG-GOSISDBHSA-N 1 2 454.365 4.771 20 5 JJBDLO O=[N+]([O-])c1ccccc1C[N@@H+](Cc1nc2cc(Br)ccc2[nH]1)[C@H]1CC[C@H](O)CC1 ZINC001460302272 1067602331 /nfs/dbraw/zinc/60/23/31/1067602331.db2.gz GMASMMFIPFYPSJ-QAQDUYKDSA-N 1 2 459.344 4.539 20 5 JJBDLO O=[N+]([O-])c1ccccc1C[N@H+](Cc1nc2cc(Br)ccc2[nH]1)[C@H]1CC[C@H](O)CC1 ZINC001460302272 1067602333 /nfs/dbraw/zinc/60/23/33/1067602333.db2.gz GMASMMFIPFYPSJ-QAQDUYKDSA-N 1 2 459.344 4.539 20 5 JJBDLO C[C@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@@H+]1CCS[C@H](c2ccccc2)C1 ZINC001460357906 1067616825 /nfs/dbraw/zinc/61/68/25/1067616825.db2.gz DQDJZNSTYNWJHB-QRWLVFNGSA-N 1 2 454.577 4.835 20 5 JJBDLO C[C@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)[N@H+]1CCS[C@H](c2ccccc2)C1 ZINC001460357906 1067616831 /nfs/dbraw/zinc/61/68/31/1067616831.db2.gz DQDJZNSTYNWJHB-QRWLVFNGSA-N 1 2 454.577 4.835 20 5 JJBDLO C/C(=C/c1cccc([N+](=O)[O-])c1)C[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(C)cc2Cl)CC1 ZINC001461920836 1067961390 /nfs/dbraw/zinc/96/13/90/1067961390.db2.gz NBMAHEGVOPDMEL-CWDSQJGSSA-N 1 2 457.958 4.572 20 5 JJBDLO Cc1nn(-c2cccc(C)c2)cc1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC001461973210 1067972567 /nfs/dbraw/zinc/97/25/67/1067972567.db2.gz ZHJDJGCDQJREFC-UHFFFAOYSA-N 1 2 459.472 4.738 20 5 JJBDLO Cc1csc([C@@H](C)C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)n1 ZINC001464251982 1068675822 /nfs/dbraw/zinc/67/58/22/1068675822.db2.gz VOSUXURXEYGZSY-MRXNPFEDSA-N 1 2 456.593 4.536 20 5 JJBDLO Nc1ccc(Cl)cc1C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001464253683 1068676721 /nfs/dbraw/zinc/67/67/21/1068676721.db2.gz YYYLTNSPYJMISK-UHFFFAOYSA-N 1 2 456.955 4.517 20 5 JJBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2cc(Oc3ccnc(Cl)c3)c(F)cc2[N+](=O)[O-])CC1 ZINC001164917450 721815794 /nfs/dbraw/zinc/81/57/94/721815794.db2.gz NQHILISJUKPVHW-UHFFFAOYSA-N 1 2 486.935 4.521 20 5 JJBDLO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)cnc2Cl)c1 ZINC001165056355 722020749 /nfs/dbraw/zinc/02/07/49/722020749.db2.gz QHIIDICZEHDRNJ-UHFFFAOYSA-N 1 2 473.911 4.615 20 5 JJBDLO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC001441288721 1066022751 /nfs/dbraw/zinc/02/27/51/1066022751.db2.gz KZZBSAOKWPSOJO-LIRRHRJNSA-N 1 2 451.951 4.821 20 5 JJBDLO O=C(NCc1cc(Cl)cc(Cl)c1OC(F)F)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001457891072 1066937292 /nfs/dbraw/zinc/93/72/92/1066937292.db2.gz WIORDOYTAAQSIQ-UHFFFAOYSA-N 1 2 457.220 4.619 20 5 JJBDLO Cc1cc([NH+]2CCCC2)ccc1Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC001458053325 1066962112 /nfs/dbraw/zinc/96/21/12/1066962112.db2.gz DIGMMHZFXPMSQY-UHFFFAOYSA-N 1 2 458.584 4.812 20 5 JJBDLO Cc1nn(-c2ccccc2C)c(C)c1C[N@@H+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC001459355364 1067302327 /nfs/dbraw/zinc/30/23/27/1067302327.db2.gz QNJVDWGSGKKHMA-KRWDZBQOSA-N 1 2 455.946 4.818 20 5 JJBDLO Cc1nn(-c2ccccc2C)c(C)c1C[N@H+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC001459355364 1067302335 /nfs/dbraw/zinc/30/23/35/1067302335.db2.gz QNJVDWGSGKKHMA-KRWDZBQOSA-N 1 2 455.946 4.818 20 5 JJBDLO CC[C@H](c1ccc(F)cc1F)[NH+]1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC001459496796 1067339168 /nfs/dbraw/zinc/33/91/68/1067339168.db2.gz RMQXSICFSAUCAP-LJQANCHMSA-N 1 2 454.315 4.904 20 5 JJBDLO O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(C[N@H+](Cc2ccccc2)C[C@@H](O)c2ccco2)o1 ZINC001459615783 1067364933 /nfs/dbraw/zinc/36/49/33/1067364933.db2.gz OUXIIVFALPPMLW-LJQANCHMSA-N 1 2 454.870 4.627 20 5 JJBDLO O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(C[N@@H+](Cc2ccccc2)C[C@@H](O)c2ccco2)o1 ZINC001459615783 1067364942 /nfs/dbraw/zinc/36/49/42/1067364942.db2.gz OUXIIVFALPPMLW-LJQANCHMSA-N 1 2 454.870 4.627 20 5 JJBDLO O=[N+]([O-])c1cc(Cl)ccc1-c1nnc(C[NH2+][C@@H](c2ccccc2)[C@H](O)c2ccccc2)o1 ZINC001460188935 1067575055 /nfs/dbraw/zinc/57/50/55/1067575055.db2.gz WVYXFVGRXZAMDG-FCHUYYIVSA-N 1 2 450.882 4.863 20 5 JJBDLO CCn1c(C)cc(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)c1C ZINC001464246774 1068674674 /nfs/dbraw/zinc/67/46/74/1068674674.db2.gz AYRUHHJECUGCKH-UHFFFAOYSA-N 1 2 452.580 4.720 20 5 JJBDLO Cn1cc[nH+]c1C[C@@H](NC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1 ZINC001437967896 1065638941 /nfs/dbraw/zinc/63/89/41/1065638941.db2.gz NMJWHPWCRMNSKZ-HSZRJFAPSA-N 1 2 456.502 4.621 20 5 JJBDLO CC(C)(C)OC(=O)[C@H]1CC[N@@H+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564181 1067352746 /nfs/dbraw/zinc/35/27/46/1067352746.db2.gz KZOOJEYXWOGQEV-OXJNMPFZSA-N 1 2 459.930 4.592 20 5 JJBDLO CC(C)(C)OC(=O)[C@H]1CC[N@H+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1 ZINC001459564181 1067352754 /nfs/dbraw/zinc/35/27/54/1067352754.db2.gz KZOOJEYXWOGQEV-OXJNMPFZSA-N 1 2 459.930 4.592 20 5 JJBDLO O=[N+]([O-])c1ccc(Br)c(C[NH+]2CCC(O)(c3ccccc3C(F)(F)F)CC2)c1 ZINC001460058219 1067541453 /nfs/dbraw/zinc/54/14/53/1067541453.db2.gz BZJKRMKHHPINLN-UHFFFAOYSA-N 1 2 459.262 4.860 20 5 JJBDLO O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)nn2)ccc1Cl ZINC001164679382 719528610 /nfs/dbraw/zinc/52/86/10/719528610.db2.gz ZJIQYWUVKSAGKM-UHFFFAOYSA-N 1 2 497.958 4.716 20 5 JJBDLO O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)nn2)ccc1Cl ZINC001164679382 719528619 /nfs/dbraw/zinc/52/86/19/719528619.db2.gz ZJIQYWUVKSAGKM-UHFFFAOYSA-N 1 2 497.958 4.716 20 5 JJBDLO CCN(C(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1)[C@@H](c1cccnc1)c1ccc(F)c(C)c1 ZINC001359858390 1064545902 /nfs/dbraw/zinc/54/59/02/1064545902.db2.gz LRBQURRXTFPMBA-XMMPIXPASA-N 1 2 459.481 4.875 20 5 JJBDLO O=C(N[C@H]1CCN(c2cccc[nH+]2)C1)c1ccc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)c1 ZINC001435591699 1064857434 /nfs/dbraw/zinc/85/74/34/1064857434.db2.gz HOUVNKPQJHMFJZ-KRWDZBQOSA-N 1 2 454.939 4.803 20 5 JJBDLO O=C(N[C@@H](c1cc(F)cc(Br)c1)C1CC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC001436002758 1065103458 /nfs/dbraw/zinc/10/34/58/1065103458.db2.gz SEOUDHLWMDUDGP-LJQANCHMSA-N 1 2 459.275 4.563 20 5 JJBDLO CCN(C(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1F)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001360906671 1066060985 /nfs/dbraw/zinc/06/09/85/1066060985.db2.gz IYAFIMKUXMWNQK-KRWDZBQOSA-N 1 2 457.550 4.577 20 5 JJBDLO Cc1cc([C@H]2CCCN2C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)ccc1Br ZINC001448540797 1066937497 /nfs/dbraw/zinc/93/74/97/1066937497.db2.gz LSSLZLLTCLPTKY-GOSISDBHSA-N 1 2 455.312 4.829 20 5 JJBDLO COCCSc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC001459616795 1067365287 /nfs/dbraw/zinc/36/52/87/1067365287.db2.gz PDMRSNLUYLHXRX-UHFFFAOYSA-N 1 2 452.536 4.785 20 5 JJBDLO CC1CCN(C(=O)OC[C@@H]2CCCC[N@@H+]2Cc2cc([N+](=O)[O-])ccc2Br)CC1 ZINC001460066785 1067544016 /nfs/dbraw/zinc/54/40/16/1067544016.db2.gz CFTKNRWCYCITQF-SFHVURJKSA-N 1 2 454.365 4.580 20 5 JJBDLO CC1CCN(C(=O)OC[C@@H]2CCCC[N@H+]2Cc2cc([N+](=O)[O-])ccc2Br)CC1 ZINC001460066785 1067544021 /nfs/dbraw/zinc/54/40/21/1067544021.db2.gz CFTKNRWCYCITQF-SFHVURJKSA-N 1 2 454.365 4.580 20 5 JJBDLO O=C(NC1CCCCC1)OC[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1Br ZINC001460198927 1067577366 /nfs/dbraw/zinc/57/73/66/1067577366.db2.gz QWKSNXCKGKHBGG-SFHVURJKSA-N 1 2 454.365 4.771 20 5 JJBDLO O=C(NC1CCCCC1)OC[C@@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1Br ZINC001460198927 1067577374 /nfs/dbraw/zinc/57/73/74/1067577374.db2.gz QWKSNXCKGKHBGG-SFHVURJKSA-N 1 2 454.365 4.771 20 5 JJBDLO C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@H+]1C[C@@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 ZINC001460300940 1067601895 /nfs/dbraw/zinc/60/18/95/1067601895.db2.gz JSCISDQXNPZQFA-AYOQOUSVSA-N 1 2 473.957 4.633 20 5 JJBDLO C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@@H+]1C[C@@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 ZINC001460300940 1067601900 /nfs/dbraw/zinc/60/19/00/1067601900.db2.gz JSCISDQXNPZQFA-AYOQOUSVSA-N 1 2 473.957 4.633 20 5 JJBDLO C[N@H+](Cc1ccc([N+](=O)[O-])c(Cl)c1)Cc1cccc(Br)c1OCC(C)(C)O ZINC001462106908 1068004648 /nfs/dbraw/zinc/00/46/48/1068004648.db2.gz YSFDBCLQZYDYLM-UHFFFAOYSA-N 1 2 457.752 4.792 20 5 JJBDLO C[N@@H+](Cc1ccc([N+](=O)[O-])c(Cl)c1)Cc1cccc(Br)c1OCC(C)(C)O ZINC001462106908 1068004663 /nfs/dbraw/zinc/00/46/63/1068004663.db2.gz YSFDBCLQZYDYLM-UHFFFAOYSA-N 1 2 457.752 4.792 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(C)cc1[N+](=O)[O-])CC2 ZINC001164663920 719348475 /nfs/dbraw/zinc/34/84/75/719348475.db2.gz PCFGGSQURSOXPO-UHFFFAOYSA-N 1 2 466.973 4.646 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(C)cc1[N+](=O)[O-])CC2 ZINC001164663920 719348478 /nfs/dbraw/zinc/34/84/78/719348478.db2.gz PCFGGSQURSOXPO-UHFFFAOYSA-N 1 2 466.973 4.646 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3c(cccc3[N+](=O)[O-])n1)CC2 ZINC001164664131 719349512 /nfs/dbraw/zinc/34/95/12/719349512.db2.gz SBBQYJUVCUVMSC-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3c(cccc3[N+](=O)[O-])n1)CC2 ZINC001164664131 719349515 /nfs/dbraw/zinc/34/95/15/719349515.db2.gz SBBQYJUVCUVMSC-UHFFFAOYSA-N 1 2 468.561 4.838 20 5 JJBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(-c3ccccc3[N+](=O)[O-])nn1)CC2 ZINC001164659511 719354276 /nfs/dbraw/zinc/35/42/76/719354276.db2.gz PTFLUJYZOOUEKL-UHFFFAOYSA-N 1 2 495.587 4.747 20 5 JJBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(-c3ccccc3[N+](=O)[O-])nn1)CC2 ZINC001164659511 719354280 /nfs/dbraw/zinc/35/42/80/719354280.db2.gz PTFLUJYZOOUEKL-UHFFFAOYSA-N 1 2 495.587 4.747 20 5 JJBDLO CCc1cc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164677560 719524885 /nfs/dbraw/zinc/52/48/85/719524885.db2.gz FVADGMQTELYDNV-UHFFFAOYSA-N 1 2 491.567 4.625 20 5 JJBDLO CCc1cc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164677560 719524898 /nfs/dbraw/zinc/52/48/98/719524898.db2.gz FVADGMQTELYDNV-UHFFFAOYSA-N 1 2 491.567 4.625 20 5 JJBDLO