smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013571317 556697926 /nfs/dbraw/zinc/69/79/26/556697926.db2.gz MDHZDXJPBFYMLT-NIJIEXERSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013571317 556697929 /nfs/dbraw/zinc/69/79/29/556697929.db2.gz MDHZDXJPBFYMLT-NIJIEXERSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732352 556980661 /nfs/dbraw/zinc/98/06/61/556980661.db2.gz UCKQUOYGFUKWRC-QNIAMRLHSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732352 556980665 /nfs/dbraw/zinc/98/06/65/556980665.db2.gz UCKQUOYGFUKWRC-QNIAMRLHSA-N 1 2 445.450 4.110 50 5 IIBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc2c(c1)oc1ccccc12 ZINC000055149673 569292599 /nfs/dbraw/zinc/29/25/99/569292599.db2.gz DXZNVTBPTGBUGZ-UHFFFAOYSA-N 1 2 430.464 4.255 50 5 IIBALO Cc1ccc(N2C(=O)c3ccccc3C(=C[NH2+]Nc3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1 ZINC000009493103 569296816 /nfs/dbraw/zinc/29/68/16/569296816.db2.gz UUKXSXQJBITPPC-STZFKDTASA-N 1 2 428.448 4.356 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591994 556701149 /nfs/dbraw/zinc/70/11/49/556701149.db2.gz LXLYGQMNQNVYNM-TVPUMLRDSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591994 556701151 /nfs/dbraw/zinc/70/11/51/556701151.db2.gz LXLYGQMNQNVYNM-TVPUMLRDSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036330179 569076587 /nfs/dbraw/zinc/07/65/87/569076587.db2.gz LXLYGQMNQNVYNM-BBNRHVKASA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000036330179 569076589 /nfs/dbraw/zinc/07/65/89/569076589.db2.gz LXLYGQMNQNVYNM-BBNRHVKASA-N 1 2 443.459 4.096 50 5 IIBALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 ZINC000028682766 569417295 /nfs/dbraw/zinc/41/72/95/569417295.db2.gz MTKZHEOLKUGNLQ-MRXNPFEDSA-N 1 2 443.573 4.138 50 5 IIBALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 ZINC000028682766 569417296 /nfs/dbraw/zinc/41/72/96/569417296.db2.gz MTKZHEOLKUGNLQ-MRXNPFEDSA-N 1 2 443.573 4.138 50 5 IIBALO CCN(C(=O)COC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000009631018 569553724 /nfs/dbraw/zinc/55/37/24/569553724.db2.gz MKHRSRWWUCAENS-UHFFFAOYSA-N 1 2 444.447 4.144 50 5 IIBALO CC(C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000011521644 132337890 /nfs/dbraw/zinc/33/78/90/132337890.db2.gz QRTOTJNGUCRDCU-SFHVURJKSA-N 1 2 447.539 4.416 50 5 IIBALO Cc1ccc(-c2nc(N3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)c(C)c(C)[nH+]2)cc1 ZINC000035889969 525805333 /nfs/dbraw/zinc/80/53/33/525805333.db2.gz HTDLVZBQHHQHOT-UHFFFAOYSA-N 1 2 445.523 4.248 50 5 IIBALO Cc1nn(CC(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)c(C)c1[N+](=O)[O-] ZINC000004757646 132273421 /nfs/dbraw/zinc/27/34/21/132273421.db2.gz DHXFEILRWIRWHE-UHFFFAOYSA-N 1 2 436.516 4.140 50 5 IIBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000029096158 556467519 /nfs/dbraw/zinc/46/75/19/556467519.db2.gz VYWTUBYQYBKIQZ-UHFFFAOYSA-N 1 2 443.522 4.028 50 5 IIBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC[N@H+](Cc2ccc(F)cc2)CC1 ZINC000029096158 556467522 /nfs/dbraw/zinc/46/75/22/556467522.db2.gz VYWTUBYQYBKIQZ-UHFFFAOYSA-N 1 2 443.522 4.028 50 5 IIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]([NH2+]Cc1ccccn1)c1ccccc1 ZINC000009492486 569540589 /nfs/dbraw/zinc/54/05/89/569540589.db2.gz IMLSTNCAJXNPQE-LJQANCHMSA-N 1 2 441.285 4.222 50 5 IIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N1CC(=O)Nc2ccccc21 ZINC000008760679 132293549 /nfs/dbraw/zinc/29/35/49/132293549.db2.gz QNXWXSVBRQAAIY-UHFFFAOYSA-N 1 2 439.500 4.113 50 5 IIBALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907051 526580408 /nfs/dbraw/zinc/58/04/08/526580408.db2.gz ZODINQBXVMKGCS-HXUWFJFHSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907051 526580413 /nfs/dbraw/zinc/58/04/13/526580413.db2.gz ZODINQBXVMKGCS-HXUWFJFHSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000103084532 557418452 /nfs/dbraw/zinc/41/84/52/557418452.db2.gz AVMXLAFLBQCGDD-AKIFATBCSA-N 1 2 427.476 4.041 50 5 IIBALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000103084532 557418456 /nfs/dbraw/zinc/41/84/56/557418456.db2.gz AVMXLAFLBQCGDD-AKIFATBCSA-N 1 2 427.476 4.041 50 5 IIBALO CC[C@@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317107 569393127 /nfs/dbraw/zinc/39/31/27/569393127.db2.gz NQSNGPQNFHIBHH-QGZVFWFLSA-N 1 2 439.560 4.102 50 5 IIBALO O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012780676 526651554 /nfs/dbraw/zinc/65/15/54/526651554.db2.gz BOLXCNPBPNDGQI-UHFFFAOYSA-N 1 2 425.872 4.466 50 5 IIBALO COc1ccc([C@@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[NH+]2CCOCC2)cc1 ZINC000015170688 568731882 /nfs/dbraw/zinc/73/18/82/568731882.db2.gz FWSIZSGXUFNWQM-LJQANCHMSA-N 1 2 425.407 4.108 50 5 IIBALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012977948 569305552 /nfs/dbraw/zinc/30/55/52/569305552.db2.gz DFXNRGWVXZWFOK-VWLOTQADSA-N 1 2 447.491 4.198 50 5 IIBALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012977948 569305553 /nfs/dbraw/zinc/30/55/53/569305553.db2.gz DFXNRGWVXZWFOK-VWLOTQADSA-N 1 2 447.491 4.198 50 5 IIBALO COc1cc(C[NH2+][C@H](c2nc(C)no2)C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000078808707 569319191 /nfs/dbraw/zinc/31/91/91/569319191.db2.gz HLWUCJAUOATEMV-NRFANRHFSA-N 1 2 426.473 4.361 50 5 IIBALO Cc1ccc(OCc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)o2)c([N+](=O)[O-])c1 ZINC000020028328 569332474 /nfs/dbraw/zinc/33/24/74/569332474.db2.gz VKUIHQYHTJXSRP-UHFFFAOYSA-N 1 2 435.480 4.033 50 5 IIBALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 ZINC000028682769 569417268 /nfs/dbraw/zinc/41/72/68/569417268.db2.gz MTKZHEOLKUGNLQ-INIZCTEOSA-N 1 2 443.573 4.138 50 5 IIBALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 ZINC000028682769 569417269 /nfs/dbraw/zinc/41/72/69/569417269.db2.gz MTKZHEOLKUGNLQ-INIZCTEOSA-N 1 2 443.573 4.138 50 5 IIBALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000230093688 569436195 /nfs/dbraw/zinc/43/61/95/569436195.db2.gz AVMXLAFLBQCGDD-ACIOBRDBSA-N 1 2 427.476 4.041 50 5 IIBALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000230093688 569436196 /nfs/dbraw/zinc/43/61/96/569436196.db2.gz AVMXLAFLBQCGDD-ACIOBRDBSA-N 1 2 427.476 4.041 50 5 IIBALO O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058219016 569450602 /nfs/dbraw/zinc/45/06/02/569450602.db2.gz HCVHMSWUGBZOTP-HSZRJFAPSA-N 1 2 434.471 4.236 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2C[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000069946583 569524974 /nfs/dbraw/zinc/52/49/74/569524974.db2.gz LSMCZJAKROAUAD-DEOSSOPVSA-N 1 2 433.483 4.020 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000069946583 569524975 /nfs/dbraw/zinc/52/49/75/569524975.db2.gz LSMCZJAKROAUAD-DEOSSOPVSA-N 1 2 433.483 4.020 50 5 IIBALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1cccc([N+](=O)[O-])c1 ZINC000009517712 569543779 /nfs/dbraw/zinc/54/37/79/569543779.db2.gz KVPQJMWCIAYXNY-UHFFFAOYSA-N 1 2 440.872 4.108 50 5 IIBALO O=C1C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000018117736 557238250 /nfs/dbraw/zinc/23/82/50/557238250.db2.gz ALTKAENICPQOPG-FPOVZHCZSA-N 1 2 446.850 4.031 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000226897742 569430122 /nfs/dbraw/zinc/43/01/22/569430122.db2.gz LXLYGQMNQNVYNM-XIXAVDCQSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000226897742 569430124 /nfs/dbraw/zinc/43/01/24/569430124.db2.gz LXLYGQMNQNVYNM-XIXAVDCQSA-N 1 2 443.459 4.096 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020573573 524025948 /nfs/dbraw/zinc/02/59/48/524025948.db2.gz NIYHWFXNKHYQTN-OPJGWUQDSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020573573 524025951 /nfs/dbraw/zinc/02/59/51/524025951.db2.gz NIYHWFXNKHYQTN-OPJGWUQDSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591988 556700551 /nfs/dbraw/zinc/70/05/51/556700551.db2.gz UCKQUOYGFUKWRC-RZTXVSJASA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591988 556700555 /nfs/dbraw/zinc/70/05/55/556700555.db2.gz UCKQUOYGFUKWRC-RZTXVSJASA-N 1 2 445.450 4.110 50 5 IIBALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@H+](C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000034873198 568738662 /nfs/dbraw/zinc/73/86/62/568738662.db2.gz FNXCQDPRDGOYML-DVECYGJZSA-N 1 2 447.491 4.355 50 5 IIBALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+](C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000034873198 568738663 /nfs/dbraw/zinc/73/86/63/568738663.db2.gz FNXCQDPRDGOYML-DVECYGJZSA-N 1 2 447.491 4.355 50 5 IIBALO COc1cc(C[NH2+][C@@H](c2nc(C)no2)C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000078808703 569319177 /nfs/dbraw/zinc/31/91/77/569319177.db2.gz HLWUCJAUOATEMV-OAQYLSRUSA-N 1 2 426.473 4.361 50 5 IIBALO CCOC(=O)c1sc2ccsc2c1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000095949762 569376703 /nfs/dbraw/zinc/37/67/03/569376703.db2.gz OBLVHKDSQPLNCR-UHFFFAOYSA-N 1 2 431.539 4.370 50 5 IIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1 ZINC000009540651 569545878 /nfs/dbraw/zinc/54/58/78/569545878.db2.gz IVCQCROZOJEZKO-IBGZPJMESA-N 1 2 441.285 4.222 50 5 IIBALO C[NH+](C)[C@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1Cl ZINC000012749460 522075872 /nfs/dbraw/zinc/07/58/72/522075872.db2.gz RGUAPDRLPLAMLG-HSZRJFAPSA-N 1 2 433.939 4.227 50 5 IIBALO CCCCOc1ccc(C[NH+]2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1 ZINC000013322653 569154996 /nfs/dbraw/zinc/15/49/96/569154996.db2.gz YXQQSAZFYQGMHF-UHFFFAOYSA-N 1 2 442.516 4.132 50 5 IIBALO Cc1cc(N2CCC[C@H](n3nccc3C(F)(F)F)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095466013 569370773 /nfs/dbraw/zinc/37/07/73/569370773.db2.gz KCJONWKHVIBIGL-INIZCTEOSA-N 1 2 432.406 4.417 50 5 IIBALO CC(C)c1cccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c1 ZINC000057611550 569440232 /nfs/dbraw/zinc/44/02/32/569440232.db2.gz HGEMVTBWUAJAIU-UHFFFAOYSA-N 1 2 433.512 4.027 50 5 IIBALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907055 526494601 /nfs/dbraw/zinc/49/46/01/526494601.db2.gz ZODINQBXVMKGCS-FQEVSTJZSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907055 526494604 /nfs/dbraw/zinc/49/46/04/526494604.db2.gz ZODINQBXVMKGCS-FQEVSTJZSA-N 1 2 425.872 4.371 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000017112399 569174023 /nfs/dbraw/zinc/17/40/23/569174023.db2.gz NHQIVFXMURBVAS-WPWBMXPQSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000017112399 569174024 /nfs/dbraw/zinc/17/40/24/569174024.db2.gz NHQIVFXMURBVAS-WPWBMXPQSA-N 1 2 445.450 4.110 50 5 IIBALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316927 569392981 /nfs/dbraw/zinc/39/29/81/569392981.db2.gz CDWIRXTVEOFIBS-UHFFFAOYSA-N 1 2 439.560 4.102 50 5 IIBALO Cc1c(Cl)cccc1NC(=O)C[N@H+](Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)C ZINC000009245033 569515219 /nfs/dbraw/zinc/51/52/19/569515219.db2.gz IWNXPHUPNLKOBO-UHFFFAOYSA-N 1 2 443.891 4.456 50 5 IIBALO Cc1c(Cl)cccc1NC(=O)C[N@@H+](Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)C ZINC000009245033 569515220 /nfs/dbraw/zinc/51/52/20/569515220.db2.gz IWNXPHUPNLKOBO-UHFFFAOYSA-N 1 2 443.891 4.456 50 5 IIBALO O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000022015591 527327791 /nfs/dbraw/zinc/32/77/91/527327791.db2.gz ITONUULLHHKHDJ-UHFFFAOYSA-N 1 2 439.825 4.237 50 5 IIBALO O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591990 556701097 /nfs/dbraw/zinc/70/10/97/556701097.db2.gz LXLYGQMNQNVYNM-KUQPJALBSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591990 556701099 /nfs/dbraw/zinc/70/10/99/556701099.db2.gz LXLYGQMNQNVYNM-KUQPJALBSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1cccc(Oc2ccccc2)c1 ZINC000033546327 557409990 /nfs/dbraw/zinc/40/99/90/557409990.db2.gz IODZEZVHOYVJIR-UHFFFAOYSA-N 1 2 432.480 4.148 50 5 IIBALO COc1cc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000037523894 569198723 /nfs/dbraw/zinc/19/87/23/569198723.db2.gz DOOAWNWTRBELII-HSZRJFAPSA-N 1 2 437.496 4.417 50 5 IIBALO COc1cc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000037523894 569198724 /nfs/dbraw/zinc/19/87/24/569198724.db2.gz DOOAWNWTRBELII-HSZRJFAPSA-N 1 2 437.496 4.417 50 5 IIBALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000009517675 569543704 /nfs/dbraw/zinc/54/37/04/569543704.db2.gz PEYIKAXUOGHFBH-UHFFFAOYSA-N 1 2 440.872 4.108 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035828089 526832110 /nfs/dbraw/zinc/83/21/10/526832110.db2.gz LXLYGQMNQNVYNM-XBZNOJLSSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035828089 526832111 /nfs/dbraw/zinc/83/21/11/526832111.db2.gz LXLYGQMNQNVYNM-XBZNOJLSSA-N 1 2 443.459 4.096 50 5 IIBALO O=C1N[C@@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947321 556568017 /nfs/dbraw/zinc/56/80/17/556568017.db2.gz VMWVAZYBPOGNED-HXUWFJFHSA-N 1 2 436.493 4.349 50 5 IIBALO O=C1N[C@@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947321 556568019 /nfs/dbraw/zinc/56/80/19/556568019.db2.gz VMWVAZYBPOGNED-HXUWFJFHSA-N 1 2 436.493 4.349 50 5 IIBALO COc1cc(C[N@H+](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C2CC2)ccc1OC(F)F ZINC000015036732 568632987 /nfs/dbraw/zinc/63/29/87/568632987.db2.gz OTIMYGJZDYKVFD-UHFFFAOYSA-N 1 2 435.427 4.116 50 5 IIBALO COc1cc(C[N@@H+](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C2CC2)ccc1OC(F)F ZINC000015036732 568632988 /nfs/dbraw/zinc/63/29/88/568632988.db2.gz OTIMYGJZDYKVFD-UHFFFAOYSA-N 1 2 435.427 4.116 50 5 IIBALO C[C@H](c1nnc(-c2ccccc2)o1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057312589 569430734 /nfs/dbraw/zinc/43/07/34/569430734.db2.gz OLFUTZQPJKVZLP-MRXNPFEDSA-N 1 2 430.468 4.076 50 5 IIBALO Cc1ccc(N2C(=O)c3ccccc3C(=C[NH2+]Nc3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1 ZINC000038184035 132226379 /nfs/dbraw/zinc/22/63/79/132226379.db2.gz UUKXSXQJBITPPC-KGENOOAVSA-N 1 2 428.448 4.356 50 5 IIBALO C[NH+](C)[C@@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1Cl ZINC000012749454 522016937 /nfs/dbraw/zinc/01/69/37/522016937.db2.gz RGUAPDRLPLAMLG-QHCPKHFHSA-N 1 2 433.939 4.227 50 5 IIBALO O=C(NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022906612 526580235 /nfs/dbraw/zinc/58/02/35/526580235.db2.gz FKHHEIPWKMVUPH-JOCHJYFZSA-N 1 2 436.899 4.173 50 5 IIBALO O=C(NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022906612 526580239 /nfs/dbraw/zinc/58/02/39/526580239.db2.gz FKHHEIPWKMVUPH-JOCHJYFZSA-N 1 2 436.899 4.173 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000017112649 569174050 /nfs/dbraw/zinc/17/40/50/569174050.db2.gz NIYHWFXNKHYQTN-WPWBMXPQSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000017112649 569174051 /nfs/dbraw/zinc/17/40/51/569174051.db2.gz NIYHWFXNKHYQTN-WPWBMXPQSA-N 1 2 445.450 4.110 50 5 IIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000007614263 569192709 /nfs/dbraw/zinc/19/27/09/569192709.db2.gz ULOIMQMMQMGKSF-GOSISDBHSA-N 1 2 425.485 4.149 50 5 IIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000007614263 569192711 /nfs/dbraw/zinc/19/27/11/569192711.db2.gz ULOIMQMMQMGKSF-GOSISDBHSA-N 1 2 425.485 4.149 50 5 IIBALO Cc1ccc(NS(=O)(=O)c2ccc(NCCCCn3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000095460551 569369655 /nfs/dbraw/zinc/36/96/55/569369655.db2.gz HGVNXDFHAUEKIC-UHFFFAOYSA-N 1 2 443.529 4.101 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035828090 526832586 /nfs/dbraw/zinc/83/25/86/526832586.db2.gz LXLYGQMNQNVYNM-NCAYHCJHSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000035828090 526832593 /nfs/dbraw/zinc/83/25/93/526832593.db2.gz LXLYGQMNQNVYNM-NCAYHCJHSA-N 1 2 443.459 4.096 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013593312 556531308 /nfs/dbraw/zinc/53/13/08/556531308.db2.gz NHQIVFXMURBVAS-RZTXVSJASA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013593312 556531311 /nfs/dbraw/zinc/53/13/11/556531311.db2.gz NHQIVFXMURBVAS-RZTXVSJASA-N 1 2 445.450 4.110 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013571320 556697943 /nfs/dbraw/zinc/69/79/43/556697943.db2.gz MDHZDXJPBFYMLT-AYPBNUJASA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013571320 556697946 /nfs/dbraw/zinc/69/79/46/556697946.db2.gz MDHZDXJPBFYMLT-AYPBNUJASA-N 1 2 433.489 4.032 50 5 IIBALO COc1ccc(-c2cc(C[NH+]3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)on2)cc1 ZINC000057475478 569435798 /nfs/dbraw/zinc/43/57/98/569435798.db2.gz SEHTXRBVRQQAGG-UHFFFAOYSA-N 1 2 428.876 4.234 50 5 IIBALO C[NH+](C)[C@@H](CNC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 ZINC000009442523 569535532 /nfs/dbraw/zinc/53/55/32/569535532.db2.gz IBKQAHJLAPDZLX-IBGZPJMESA-N 1 2 441.871 4.105 50 5 IIBALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000012853918 523040767 /nfs/dbraw/zinc/04/07/67/523040767.db2.gz XDZXMTGLBLQXCC-RUZDIDTESA-N 1 2 447.491 4.198 50 5 IIBALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000012853918 523040774 /nfs/dbraw/zinc/04/07/74/523040774.db2.gz XDZXMTGLBLQXCC-RUZDIDTESA-N 1 2 447.491 4.198 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000035828087 524025833 /nfs/dbraw/zinc/02/58/33/524025833.db2.gz UCKQUOYGFUKWRC-OPJGWUQDSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000035828087 524025836 /nfs/dbraw/zinc/02/58/36/524025836.db2.gz UCKQUOYGFUKWRC-OPJGWUQDSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732441 556980689 /nfs/dbraw/zinc/98/06/89/556980689.db2.gz NIYHWFXNKHYQTN-QNIAMRLHSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732441 556980693 /nfs/dbraw/zinc/98/06/93/556980693.db2.gz NIYHWFXNKHYQTN-QNIAMRLHSA-N 1 2 445.450 4.110 50 5 IIBALO C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025394458 568656336 /nfs/dbraw/zinc/65/63/36/568656336.db2.gz WCKHKPAZSWBHBF-HNNXBMFYSA-N 1 2 442.566 4.030 50 5 IIBALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@H+](C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000013137242 569311500 /nfs/dbraw/zinc/31/15/00/569311500.db2.gz FNXCQDPRDGOYML-YADARESESA-N 1 2 447.491 4.355 50 5 IIBALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000013137242 569311501 /nfs/dbraw/zinc/31/15/01/569311501.db2.gz FNXCQDPRDGOYML-YADARESESA-N 1 2 447.491 4.355 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000035808615 524026355 /nfs/dbraw/zinc/02/63/55/524026355.db2.gz KREHSFWSVJADLV-AYPBNUJASA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000035808615 524026358 /nfs/dbraw/zinc/02/63/58/524026358.db2.gz KREHSFWSVJADLV-AYPBNUJASA-N 1 2 433.489 4.032 50 5 IIBALO COCC(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683375 555818749 /nfs/dbraw/zinc/81/87/49/555818749.db2.gz CDHYOWKZXSKOLF-UHFFFAOYSA-N 1 2 431.920 4.201 50 5 IIBALO CCN(CC)c1cc(C)c2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)ccc2[nH+]1 ZINC000004757348 557076678 /nfs/dbraw/zinc/07/66/78/557076678.db2.gz SSBMZILWCQCKJZ-UHFFFAOYSA-N 1 2 430.896 4.095 50 5 IIBALO C[C@@H](c1nnc(-c2ccccc2)o1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057312584 569430819 /nfs/dbraw/zinc/43/08/19/569430819.db2.gz OLFUTZQPJKVZLP-INIZCTEOSA-N 1 2 430.468 4.076 50 5 IIBALO O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058219015 569450616 /nfs/dbraw/zinc/45/06/16/569450616.db2.gz HCVHMSWUGBZOTP-QHCPKHFHSA-N 1 2 434.471 4.236 50 5 IIBALO Cc1c(F)cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1[N+](=O)[O-] ZINC000040140356 569491549 /nfs/dbraw/zinc/49/15/49/569491549.db2.gz BDLOBXNCBQGTHP-UHFFFAOYSA-N 1 2 426.473 4.309 50 5 IIBALO Cc1c(F)cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1[N+](=O)[O-] ZINC000040140356 569491550 /nfs/dbraw/zinc/49/15/50/569491550.db2.gz BDLOBXNCBQGTHP-UHFFFAOYSA-N 1 2 426.473 4.309 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013607089 556701157 /nfs/dbraw/zinc/70/11/57/556701157.db2.gz NIYHWFXNKHYQTN-RZTXVSJASA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013607089 556701158 /nfs/dbraw/zinc/70/11/58/556701158.db2.gz NIYHWFXNKHYQTN-RZTXVSJASA-N 1 2 445.450 4.110 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000105807380 557510870 /nfs/dbraw/zinc/51/08/70/557510870.db2.gz MDHZDXJPBFYMLT-CGYQNGNCSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000105807380 557510873 /nfs/dbraw/zinc/51/08/73/557510873.db2.gz MDHZDXJPBFYMLT-CGYQNGNCSA-N 1 2 433.489 4.032 50 5 IIBALO O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000058008756 569444457 /nfs/dbraw/zinc/44/44/57/569444457.db2.gz XZKNMXGJCRVWQL-HXUWFJFHSA-N 1 2 444.894 4.295 50 5 IIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NCc1ccc2c(c1)OCO2 ZINC000008760783 569474226 /nfs/dbraw/zinc/47/42/26/569474226.db2.gz NCWGWWIDZLMHSG-UHFFFAOYSA-N 1 2 442.500 4.173 50 5 IIBALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000009517752 569543753 /nfs/dbraw/zinc/54/37/53/569543753.db2.gz BHRBITDPPRXRMB-UHFFFAOYSA-N 1 2 434.481 4.071 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015972394 556570004 /nfs/dbraw/zinc/57/00/04/556570004.db2.gz UCKQUOYGFUKWRC-WPWBMXPQSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015972394 556570007 /nfs/dbraw/zinc/57/00/07/556570007.db2.gz UCKQUOYGFUKWRC-WPWBMXPQSA-N 1 2 445.450 4.110 50 5 IIBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(c3cc(Oc4ccc(Cl)cc4)ncn3)CC2)c1 ZINC000037357083 569166703 /nfs/dbraw/zinc/16/67/03/569166703.db2.gz JXMFQSIDYOIRKO-UHFFFAOYSA-N 1 2 425.876 4.153 50 5 IIBALO CCc1cccc(CC)c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057508550 569438375 /nfs/dbraw/zinc/43/83/75/569438375.db2.gz YMBYBOQNLHKUAP-UHFFFAOYSA-N 1 2 447.539 4.029 50 5 IIBALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C ZINC000008310407 569462563 /nfs/dbraw/zinc/46/25/63/569462563.db2.gz HUOGBXIMILEOJB-IBGZPJMESA-N 1 2 425.485 4.149 50 5 IIBALO Cc1cc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C ZINC000008310407 569462564 /nfs/dbraw/zinc/46/25/64/569462564.db2.gz HUOGBXIMILEOJB-IBGZPJMESA-N 1 2 425.485 4.149 50 5 IIBALO Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000003648809 132266907 /nfs/dbraw/zinc/26/69/07/132266907.db2.gz GGZHGEGVVSUXBL-UHFFFAOYSA-N 1 2 442.907 4.239 50 5 IIBALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000020375535 569257438 /nfs/dbraw/zinc/25/74/38/569257438.db2.gz AVMXLAFLBQCGDD-MDNUFGMLSA-N 1 2 427.476 4.041 50 5 IIBALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000020375535 569257439 /nfs/dbraw/zinc/25/74/39/569257439.db2.gz AVMXLAFLBQCGDD-MDNUFGMLSA-N 1 2 427.476 4.041 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000230047468 569418840 /nfs/dbraw/zinc/41/88/40/569418840.db2.gz LXLYGQMNQNVYNM-RBODFLQRSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000230047468 569418841 /nfs/dbraw/zinc/41/88/41/569418841.db2.gz LXLYGQMNQNVYNM-RBODFLQRSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000058008765 569444501 /nfs/dbraw/zinc/44/45/01/569444501.db2.gz XZKNMXGJCRVWQL-FQEVSTJZSA-N 1 2 444.894 4.295 50 5 IIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1 ZINC000009492485 569540547 /nfs/dbraw/zinc/54/05/47/569540547.db2.gz IMLSTNCAJXNPQE-IBGZPJMESA-N 1 2 441.285 4.222 50 5 IIBALO COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000009731285 569564577 /nfs/dbraw/zinc/56/45/77/569564577.db2.gz QEWNTPSVBSGTDG-UHFFFAOYSA-N 1 2 431.452 4.204 50 5 IIBALO COc1ccccc1-c1cc(C[NH+]2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)on1 ZINC000012590606 524267285 /nfs/dbraw/zinc/26/72/85/524267285.db2.gz MRTDWUYDJPKCPW-UHFFFAOYSA-N 1 2 428.876 4.234 50 5 IIBALO CC(C)c1onc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020285409 563024345 /nfs/dbraw/zinc/02/43/45/563024345.db2.gz SPEXSCOPIHGICA-UHFFFAOYSA-N 1 2 434.496 4.254 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971207 568861278 /nfs/dbraw/zinc/86/12/78/568861278.db2.gz KREHSFWSVJADLV-CGYQNGNCSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971207 568861280 /nfs/dbraw/zinc/86/12/80/568861280.db2.gz KREHSFWSVJADLV-CGYQNGNCSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000036331921 569076554 /nfs/dbraw/zinc/07/65/54/569076554.db2.gz NHQIVFXMURBVAS-OPJGWUQDSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000036331921 569076555 /nfs/dbraw/zinc/07/65/55/569076555.db2.gz NHQIVFXMURBVAS-OPJGWUQDSA-N 1 2 445.450 4.110 50 5 IIBALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@H+](C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000013137241 569311513 /nfs/dbraw/zinc/31/15/13/569311513.db2.gz FNXCQDPRDGOYML-NTKDMRAZSA-N 1 2 447.491 4.355 50 5 IIBALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000013137241 569311514 /nfs/dbraw/zinc/31/15/14/569311514.db2.gz FNXCQDPRDGOYML-NTKDMRAZSA-N 1 2 447.491 4.355 50 5 IIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000003506995 569452905 /nfs/dbraw/zinc/45/29/05/569452905.db2.gz OEDMAFOFIQQUAZ-UHFFFAOYSA-N 1 2 428.473 4.495 50 5 IIBALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C ZINC000008310406 569462542 /nfs/dbraw/zinc/46/25/42/569462542.db2.gz HUOGBXIMILEOJB-LJQANCHMSA-N 1 2 425.485 4.149 50 5 IIBALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C ZINC000008310406 569462543 /nfs/dbraw/zinc/46/25/43/569462543.db2.gz HUOGBXIMILEOJB-LJQANCHMSA-N 1 2 425.485 4.149 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2C[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000070017242 569528626 /nfs/dbraw/zinc/52/86/26/569528626.db2.gz RFXRRAMVUCBAKF-DEOSSOPVSA-N 1 2 433.483 4.020 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000070017242 569528627 /nfs/dbraw/zinc/52/86/27/569528627.db2.gz RFXRRAMVUCBAKF-DEOSSOPVSA-N 1 2 433.483 4.020 50 5 IIBALO CC(C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000011521638 132337884 /nfs/dbraw/zinc/33/78/84/132337884.db2.gz QRTOTJNGUCRDCU-GOSISDBHSA-N 1 2 447.539 4.416 50 5 IIBALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035889729 523711311 /nfs/dbraw/zinc/71/13/11/523711311.db2.gz BHDRRBYAUFZGRZ-UHFFFAOYSA-N 1 2 445.523 4.193 50 5 IIBALO O=[N+]([O-])c1c(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn21 ZINC000022095989 527321453 /nfs/dbraw/zinc/32/14/53/527321453.db2.gz MMZOXPQJCIIZGX-UHFFFAOYSA-N 1 2 449.461 4.432 50 5 IIBALO C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025394452 568656326 /nfs/dbraw/zinc/65/63/26/568656326.db2.gz WCKHKPAZSWBHBF-OAHLLOKOSA-N 1 2 442.566 4.030 50 5 IIBALO O=C1N[C@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947323 556568148 /nfs/dbraw/zinc/56/81/48/556568148.db2.gz VMWVAZYBPOGNED-FQEVSTJZSA-N 1 2 436.493 4.349 50 5 IIBALO O=C1N[C@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947323 556568152 /nfs/dbraw/zinc/56/81/52/556568152.db2.gz VMWVAZYBPOGNED-FQEVSTJZSA-N 1 2 436.493 4.349 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732583 556981002 /nfs/dbraw/zinc/98/10/02/556981002.db2.gz MDHZDXJPBFYMLT-LQNXUBFPSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732583 556981005 /nfs/dbraw/zinc/98/10/05/556981005.db2.gz MDHZDXJPBFYMLT-LQNXUBFPSA-N 1 2 433.489 4.032 50 5 IIBALO Cc1cc(N2CCC[C@@H](n3nccc3C(F)(F)F)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095466014 569370811 /nfs/dbraw/zinc/37/08/11/569370811.db2.gz KCJONWKHVIBIGL-MRXNPFEDSA-N 1 2 432.406 4.417 50 5 IIBALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@H+](C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000245265006 569501798 /nfs/dbraw/zinc/50/17/98/569501798.db2.gz FNXCQDPRDGOYML-CYFREDJKSA-N 1 2 447.491 4.355 50 5 IIBALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+](C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000245265006 569501799 /nfs/dbraw/zinc/50/17/99/569501799.db2.gz FNXCQDPRDGOYML-CYFREDJKSA-N 1 2 447.491 4.355 50 5 IIBALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)c(C)c(C)[nH+]2)c1 ZINC000035889707 524118504 /nfs/dbraw/zinc/11/85/04/524118504.db2.gz AXUZLDZVGNBVAI-UHFFFAOYSA-N 1 2 445.523 4.248 50 5 IIBALO O=c1c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)coc2c(Cl)cc(Cl)cc12 ZINC000016663087 568931676 /nfs/dbraw/zinc/93/16/76/568931676.db2.gz POLMGBGDKBOARW-UHFFFAOYSA-N 1 2 434.279 4.330 50 5 IIBALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012977950 569305653 /nfs/dbraw/zinc/30/56/53/569305653.db2.gz DFXNRGWVXZWFOK-RUZDIDTESA-N 1 2 447.491 4.198 50 5 IIBALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012977950 569305654 /nfs/dbraw/zinc/30/56/54/569305654.db2.gz DFXNRGWVXZWFOK-RUZDIDTESA-N 1 2 447.491 4.198 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2C[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000069946581 569524968 /nfs/dbraw/zinc/52/49/68/569524968.db2.gz LSMCZJAKROAUAD-XMMPIXPASA-N 1 2 433.483 4.020 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2C[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000069946581 569524969 /nfs/dbraw/zinc/52/49/69/569524969.db2.gz LSMCZJAKROAUAD-XMMPIXPASA-N 1 2 433.483 4.020 50 5 IIBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O ZINC000005226373 132275329 /nfs/dbraw/zinc/27/53/29/132275329.db2.gz ATLPVCYZQPPHOH-UHFFFAOYSA-N 1 2 432.402 4.190 50 5 IIBALO CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)Nc1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000012797813 520079102 /nfs/dbraw/zinc/07/91/02/520079102.db2.gz BVKQGBXAUQLRTM-UHFFFAOYSA-N 1 2 431.456 4.236 50 5 IIBALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000012853915 523050394 /nfs/dbraw/zinc/05/03/94/523050394.db2.gz XDZXMTGLBLQXCC-VWLOTQADSA-N 1 2 447.491 4.198 50 5 IIBALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000012853915 523050403 /nfs/dbraw/zinc/05/04/03/523050403.db2.gz XDZXMTGLBLQXCC-VWLOTQADSA-N 1 2 447.491 4.198 50 5 IIBALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907068 526494081 /nfs/dbraw/zinc/49/40/81/526494081.db2.gz MTBWTEUHSNTZPZ-FQEVSTJZSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907068 526494086 /nfs/dbraw/zinc/49/40/86/526494086.db2.gz MTBWTEUHSNTZPZ-FQEVSTJZSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009517676 569543694 /nfs/dbraw/zinc/54/36/94/569543694.db2.gz HZAYAGGMPZFXNY-UHFFFAOYSA-N 1 2 440.872 4.108 50 5 IIBALO CCc1c(C)[nH+]c(-c2ccc(C)cc2)nc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000035889983 523707232 /nfs/dbraw/zinc/70/72/32/523707232.db2.gz KLJGXVXKCSSPDR-UHFFFAOYSA-N 1 2 445.523 4.193 50 5 IIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]([NH2+]Cc1ccco1)c1ccccc1 ZINC000012549462 527261262 /nfs/dbraw/zinc/26/12/62/527261262.db2.gz AOCNSPCSVWTOBJ-SFHVURJKSA-N 1 2 430.258 4.420 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732325 556980778 /nfs/dbraw/zinc/98/07/78/556980778.db2.gz KREHSFWSVJADLV-LQNXUBFPSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732325 556980783 /nfs/dbraw/zinc/98/07/83/556980783.db2.gz KREHSFWSVJADLV-LQNXUBFPSA-N 1 2 433.489 4.032 50 5 IIBALO COc1ccc([C@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[NH+]2CCOCC2)cc1 ZINC000015170689 568731761 /nfs/dbraw/zinc/73/17/61/568731761.db2.gz FWSIZSGXUFNWQM-IBGZPJMESA-N 1 2 425.407 4.108 50 5 IIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000007614266 569192657 /nfs/dbraw/zinc/19/26/57/569192657.db2.gz ULOIMQMMQMGKSF-SFHVURJKSA-N 1 2 425.485 4.149 50 5 IIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C ZINC000007614266 569192659 /nfs/dbraw/zinc/19/26/59/569192659.db2.gz ULOIMQMMQMGKSF-SFHVURJKSA-N 1 2 425.485 4.149 50 5 IIBALO CC(C)(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399530 569194569 /nfs/dbraw/zinc/19/45/69/569194569.db2.gz HLBXSBOXVYKVFD-UHFFFAOYSA-N 1 2 441.557 4.051 50 5 IIBALO COc1cc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000037523896 569198735 /nfs/dbraw/zinc/19/87/35/569198735.db2.gz DOOAWNWTRBELII-QHCPKHFHSA-N 1 2 437.496 4.417 50 5 IIBALO COc1cc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000037523896 569198736 /nfs/dbraw/zinc/19/87/36/569198736.db2.gz DOOAWNWTRBELII-QHCPKHFHSA-N 1 2 437.496 4.417 50 5 IIBALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907065 526580766 /nfs/dbraw/zinc/58/07/66/526580766.db2.gz MTBWTEUHSNTZPZ-HXUWFJFHSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907065 526580773 /nfs/dbraw/zinc/58/07/73/526580773.db2.gz MTBWTEUHSNTZPZ-HXUWFJFHSA-N 1 2 425.872 4.371 50 5 IIBALO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009662151 526728874 /nfs/dbraw/zinc/72/88/74/526728874.db2.gz QAELEOGAQWANDC-UHFFFAOYSA-N 1 2 432.318 4.251 50 5 IIBALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1 ZINC000024082734 557395326 /nfs/dbraw/zinc/39/53/26/557395326.db2.gz OVYXOHARHGAUIJ-UHFFFAOYSA-N 1 2 425.510 4.085 50 5 IIBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000052537614 568658833 /nfs/dbraw/zinc/65/88/33/568658833.db2.gz OBVMYWSCQAMPKY-UHFFFAOYSA-N 1 2 432.480 4.148 50 5 IIBALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000020375527 569257390 /nfs/dbraw/zinc/25/73/90/569257390.db2.gz AVMXLAFLBQCGDD-YMPZKCBVSA-N 1 2 427.476 4.041 50 5 IIBALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000020375527 569257393 /nfs/dbraw/zinc/25/73/93/569257393.db2.gz AVMXLAFLBQCGDD-YMPZKCBVSA-N 1 2 427.476 4.041 50 5 IIBALO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1NCCCCn1cc[nH+]c1 ZINC000095460552 569369670 /nfs/dbraw/zinc/36/96/70/569369670.db2.gz LFHVCZUOBGNIHZ-UHFFFAOYSA-N 1 2 449.920 4.138 50 5 IIBALO CC[C@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317108 569393143 /nfs/dbraw/zinc/39/31/43/569393143.db2.gz NQSNGPQNFHIBHH-KRWDZBQOSA-N 1 2 439.560 4.102 50 5 IIBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1 ZINC000004122924 569459937 /nfs/dbraw/zinc/45/99/37/569459937.db2.gz UWKXVDAVUJJUIS-UHFFFAOYSA-N 1 2 434.456 4.329 50 5 IIBALO C[NH+](C)[C@H](CNC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 ZINC000009442524 569535546 /nfs/dbraw/zinc/53/55/46/569535546.db2.gz IBKQAHJLAPDZLX-LJQANCHMSA-N 1 2 441.871 4.105 50 5 IIBALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009517713 569543750 /nfs/dbraw/zinc/54/37/50/569543750.db2.gz AHRYGTFCAZIXHF-UHFFFAOYSA-N 1 2 440.872 4.108 50 5 IIBALO O=[N+]([O-])c1ccc2c(c1)nc(C[NH+]1CCN(c3ccc(O)cc3)CC1)n2-c1ccc(F)cc1 ZINC000022240667 527379905 /nfs/dbraw/zinc/37/99/05/527379905.db2.gz VGZRQKHFRGQDIV-UHFFFAOYSA-N 1 2 447.470 4.101 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591992 556701106 /nfs/dbraw/zinc/70/11/06/556701106.db2.gz LXLYGQMNQNVYNM-FGJSELGCSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013591992 556701108 /nfs/dbraw/zinc/70/11/08/556701108.db2.gz LXLYGQMNQNVYNM-FGJSELGCSA-N 1 2 443.459 4.096 50 5 IIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]([NH2+]Cc1ccco1)c1ccccc1 ZINC000012549463 527262389 /nfs/dbraw/zinc/26/23/89/527262389.db2.gz AOCNSPCSVWTOBJ-GOSISDBHSA-N 1 2 430.258 4.420 50 5 IIBALO CC1CC[NH+](Cc2csc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)n2)CC1 ZINC000012737014 521024947 /nfs/dbraw/zinc/02/49/47/521024947.db2.gz KUIPVUNPDWGLTN-UHFFFAOYSA-N 1 2 446.576 4.482 50 5 IIBALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000035889730 523710820 /nfs/dbraw/zinc/71/08/20/523710820.db2.gz SFOLPAKDWXDXNN-UHFFFAOYSA-N 1 2 445.523 4.193 50 5 IIBALO O=C(NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022906615 526492955 /nfs/dbraw/zinc/49/29/55/526492955.db2.gz FKHHEIPWKMVUPH-QFIPXVFZSA-N 1 2 436.899 4.173 50 5 IIBALO O=C(NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022906615 526492957 /nfs/dbraw/zinc/49/29/57/526492957.db2.gz FKHHEIPWKMVUPH-QFIPXVFZSA-N 1 2 436.899 4.173 50 5 IIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]([NH2+]Cc1cccnc1)c1ccccc1 ZINC000009540652 569545832 /nfs/dbraw/zinc/54/58/32/569545832.db2.gz IVCQCROZOJEZKO-LJQANCHMSA-N 1 2 441.285 4.222 50 5 IIBALO O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000009730466 569564466 /nfs/dbraw/zinc/56/44/66/569564466.db2.gz OZXRRBYAUVDCLZ-UHFFFAOYSA-N 1 2 443.467 4.018 50 5 IIBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013591221 556529326 /nfs/dbraw/zinc/52/93/26/556529326.db2.gz KREHSFWSVJADLV-NIJIEXERSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000013591221 556529329 /nfs/dbraw/zinc/52/93/29/556529329.db2.gz KREHSFWSVJADLV-NIJIEXERSA-N 1 2 433.489 4.032 50 5 IIBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732404 556980810 /nfs/dbraw/zinc/98/08/10/556980810.db2.gz NHQIVFXMURBVAS-QNIAMRLHSA-N 1 2 445.450 4.110 50 5 IIBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732404 556980814 /nfs/dbraw/zinc/98/08/14/556980814.db2.gz NHQIVFXMURBVAS-QNIAMRLHSA-N 1 2 445.450 4.110 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2C[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000070017239 569528674 /nfs/dbraw/zinc/52/86/74/569528674.db2.gz RFXRRAMVUCBAKF-XMMPIXPASA-N 1 2 433.483 4.020 50 5 IIBALO O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2C[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000070017239 569528675 /nfs/dbraw/zinc/52/86/75/569528675.db2.gz RFXRRAMVUCBAKF-XMMPIXPASA-N 1 2 433.483 4.020 50 5 IIBALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000009517751 569543758 /nfs/dbraw/zinc/54/37/58/569543758.db2.gz YBCIZMVJORNUHE-UHFFFAOYSA-N 1 2 434.481 4.071 50 5 IIBALO