smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(SCc2ccccc2F)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003015215 194207257 /nfs/dbraw/zinc/20/72/57/194207257.db2.gz LKAGTFARXSTEPI-UHFFFAOYSA-N 1 2 452.511 4.384 50 5 JIBALO Cc1c(Cl)cccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057471005 195342273 /nfs/dbraw/zinc/34/22/73/195342273.db2.gz RXRBOMQDQNOSSU-MRXNPFEDSA-N 1 2 453.930 4.254 50 5 JIBALO C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057470998 195342409 /nfs/dbraw/zinc/34/24/09/195342409.db2.gz CGVPLADDTYHPFF-AWEZNQCLSA-N 1 2 457.893 4.085 50 5 JIBALO Cc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057607683 195352871 /nfs/dbraw/zinc/35/28/71/195352871.db2.gz KLPAARSZYQPMFQ-INIZCTEOSA-N 1 2 453.930 4.254 50 5 JIBALO CC[C@@H](C)c1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317012 130059932 /nfs/dbraw/zinc/05/99/32/130059932.db2.gz HNDLDARWPMFABY-QGZVFWFLSA-N 1 2 454.575 4.038 50 5 JIBALO COc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009671063 555389375 /nfs/dbraw/zinc/38/93/75/555389375.db2.gz SWWGOTBSQFTBQT-QGZVFWFLSA-N 1 2 496.593 4.462 50 5 JIBALO C[N@@H+]1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013396421 555395090 /nfs/dbraw/zinc/39/50/90/555395090.db2.gz RROBHOHCAMWQME-IAIFEWERSA-N 1 2 489.915 4.387 50 5 JIBALO C[N@H+]1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013396421 555395094 /nfs/dbraw/zinc/39/50/94/555395094.db2.gz RROBHOHCAMWQME-IAIFEWERSA-N 1 2 489.915 4.387 50 5 JIBALO O=C(Nc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022990452 555995680 /nfs/dbraw/zinc/99/56/80/555995680.db2.gz FIZNIBMNKAYBCN-UHFFFAOYSA-N 1 2 478.936 4.459 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000035166413 569677088 /nfs/dbraw/zinc/67/70/88/569677088.db2.gz GCLPWRIKMNFDHZ-DUOVIKOCSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000035166413 569677089 /nfs/dbraw/zinc/67/70/89/569677089.db2.gz GCLPWRIKMNFDHZ-DUOVIKOCSA-N 1 2 472.476 4.037 50 5 JIBALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101070633 569781277 /nfs/dbraw/zinc/78/12/77/569781277.db2.gz GCJGOOWWYFJDCR-PZJWPPBQSA-N 1 2 491.301 4.140 50 5 JIBALO Cc1c(Cl)cccc1N1C(=O)C2=C(c3ccccc3)[NH2+]N(c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000101235925 569787746 /nfs/dbraw/zinc/78/77/46/569787746.db2.gz DTWVLULITKZTEH-UNMCSNQZSA-N 1 2 460.877 4.339 50 5 JIBALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCn1cc[nH+]c1)C3=O ZINC000021151022 195282788 /nfs/dbraw/zinc/28/27/88/195282788.db2.gz HKKPTMASVOWALX-QFIPXVFZSA-N 1 2 458.474 4.150 50 5 JIBALO Cc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccccc2[N+](=O)[O-])c(C)[nH+]1 ZINC000096317599 130061634 /nfs/dbraw/zinc/06/16/34/130061634.db2.gz PAVGAKANVOXFMD-UHFFFAOYSA-N 1 2 465.941 4.208 50 5 JIBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000009219640 554988565 /nfs/dbraw/zinc/98/85/65/554988565.db2.gz FGXROTWYHNJZMI-KRWDZBQOSA-N 1 2 469.567 4.030 50 5 JIBALO O=C(OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1 ZINC000015188469 555883221 /nfs/dbraw/zinc/88/32/21/555883221.db2.gz DHXLMDCVZBORKS-UHFFFAOYSA-N 1 2 457.836 4.246 50 5 JIBALO Cc1nc(N2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)[nH+]1 ZINC000015671350 555928370 /nfs/dbraw/zinc/92/83/70/555928370.db2.gz ZUGKIVXMRHRHND-UHFFFAOYSA-N 1 2 468.539 4.228 50 5 JIBALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000015671350 555928373 /nfs/dbraw/zinc/92/83/73/555928373.db2.gz ZUGKIVXMRHRHND-UHFFFAOYSA-N 1 2 468.539 4.228 50 5 JIBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)c4ccccc4[nH+]3)CC2)c1 ZINC000013062686 556257848 /nfs/dbraw/zinc/25/78/48/556257848.db2.gz ZBAGNITZGABEHF-UHFFFAOYSA-N 1 2 474.542 4.321 50 5 JIBALO O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000013134911 556364904 /nfs/dbraw/zinc/36/49/04/556364904.db2.gz ZLOGJTMLCHLBCV-NRFANRHFSA-N 1 2 497.624 4.145 50 5 JIBALO O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000013134911 556364909 /nfs/dbraw/zinc/36/49/09/556364909.db2.gz ZLOGJTMLCHLBCV-NRFANRHFSA-N 1 2 497.624 4.145 50 5 JIBALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1 ZINC000035887466 569720807 /nfs/dbraw/zinc/72/08/07/569720807.db2.gz XRSVSCYSWWUVLT-UHFFFAOYSA-N 1 2 473.577 4.480 50 5 JIBALO O=C1C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100871336 569772975 /nfs/dbraw/zinc/77/29/75/569772975.db2.gz GCJGOOWWYFJDCR-CTNGQTDRSA-N 1 2 491.301 4.140 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247359561 570067965 /nfs/dbraw/zinc/06/79/65/570067965.db2.gz YZFQNJXDLGMXEG-YCAMKHIRSA-N 1 2 471.513 4.121 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247359561 570067967 /nfs/dbraw/zinc/06/79/67/570067967.db2.gz YZFQNJXDLGMXEG-YCAMKHIRSA-N 1 2 471.513 4.121 50 5 JIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000012628219 195060690 /nfs/dbraw/zinc/06/06/90/195060690.db2.gz PPMHHKZRYOOEFE-GOSISDBHSA-N 1 2 494.642 4.086 50 5 JIBALO Cc1ccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-] ZINC000012848508 195153413 /nfs/dbraw/zinc/15/34/13/195153413.db2.gz DURLZCHFYCYYJM-UHFFFAOYSA-N 1 2 471.867 4.121 50 5 JIBALO Cc1ccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-] ZINC000012848508 195153416 /nfs/dbraw/zinc/15/34/16/195153416.db2.gz DURLZCHFYCYYJM-UHFFFAOYSA-N 1 2 471.867 4.121 50 5 JIBALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000012889243 195172138 /nfs/dbraw/zinc/17/21/38/195172138.db2.gz NAOKPTLYKPTQDO-XMMPIXPASA-N 1 2 467.547 4.284 50 5 JIBALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000012889243 195172141 /nfs/dbraw/zinc/17/21/41/195172141.db2.gz NAOKPTLYKPTQDO-XMMPIXPASA-N 1 2 467.547 4.284 50 5 JIBALO O=C(C[C@@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)NCC[NH+]1CCOCC1 ZINC000096290578 130040486 /nfs/dbraw/zinc/04/04/86/130040486.db2.gz SUXDEPGLJPACDW-XMMPIXPASA-N 1 2 499.571 4.109 50 5 JIBALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1Cc1ccccc1)[NH+](C)C ZINC000002619215 554243910 /nfs/dbraw/zinc/24/39/10/554243910.db2.gz MLADDFFECNESKH-LJQANCHMSA-N 1 2 468.583 4.287 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000009287500 555060892 /nfs/dbraw/zinc/06/08/92/555060892.db2.gz ZAJZEBMSWRSZNK-XPGKHFPBSA-N 1 2 493.519 4.031 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000009287500 555060895 /nfs/dbraw/zinc/06/08/95/555060895.db2.gz ZAJZEBMSWRSZNK-XPGKHFPBSA-N 1 2 493.519 4.031 50 5 JIBALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCCn1cc[nH+]c1 ZINC000015671125 555927756 /nfs/dbraw/zinc/92/77/56/555927756.db2.gz YLEINXBYQHNJKE-FQEVSTJZSA-N 1 2 464.865 4.187 50 5 JIBALO COc1cccc(-n2c(C[N@@H+]3CCN(c4ccc(C)cc4)[C@@H](C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000059796507 563209264 /nfs/dbraw/zinc/20/92/64/563209264.db2.gz WTASAUYRKPWNJW-FQEVSTJZSA-N 1 2 499.571 4.322 50 5 JIBALO COc1cccc(-n2c(C[N@H+]3CCN(c4ccc(C)cc4)[C@@H](C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000059796507 563209265 /nfs/dbraw/zinc/20/92/65/563209265.db2.gz WTASAUYRKPWNJW-FQEVSTJZSA-N 1 2 499.571 4.322 50 5 JIBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNc1nc(N2CCOCC2)[nH+]c2ccccc21 ZINC000009313293 555089200 /nfs/dbraw/zinc/08/92/00/555089200.db2.gz DQICENAVWPFHJD-UHFFFAOYSA-N 1 2 476.459 4.308 50 5 JIBALO CCn1c2ccccc2c2cc(C[NH+]3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccc21 ZINC000019868066 555522324 /nfs/dbraw/zinc/52/23/24/555522324.db2.gz DREBVZYYPZHNSE-UHFFFAOYSA-N 1 2 478.574 4.229 50 5 JIBALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OCc1ccccc1 ZINC000019889216 555528725 /nfs/dbraw/zinc/52/87/25/555528725.db2.gz AIHGGJNUNKMUHO-UHFFFAOYSA-N 1 2 461.518 4.140 50 5 JIBALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)cc1[N+](=O)[O-] ZINC000015838401 556021923 /nfs/dbraw/zinc/02/19/23/556021923.db2.gz CGSPSJLAIYVVFF-UHFFFAOYSA-N 1 2 468.539 4.146 50 5 JIBALO C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000097546842 569745415 /nfs/dbraw/zinc/74/54/15/569745415.db2.gz JQTZLNSGAZKAIW-NTKDMRAZSA-N 1 2 464.591 4.334 50 5 JIBALO CC(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385051 569786013 /nfs/dbraw/zinc/78/60/13/569786013.db2.gz LSCZDROVUAHHKR-UHFFFAOYSA-N 1 2 455.518 4.241 50 5 JIBALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000012791611 195132449 /nfs/dbraw/zinc/13/24/49/195132449.db2.gz PHMYXEFARGRISZ-AREMUKBSSA-N 1 2 461.518 4.223 50 5 JIBALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000012791611 195132451 /nfs/dbraw/zinc/13/24/51/195132451.db2.gz PHMYXEFARGRISZ-AREMUKBSSA-N 1 2 461.518 4.223 50 5 JIBALO O=C(C[C@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)NCC[NH+]1CCOCC1 ZINC000096290577 130040519 /nfs/dbraw/zinc/04/05/19/130040519.db2.gz SUXDEPGLJPACDW-DEOSSOPVSA-N 1 2 499.571 4.109 50 5 JIBALO CC[C@H](C)c1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317009 130059987 /nfs/dbraw/zinc/05/99/87/130059987.db2.gz INFHHLAAQOBECQ-KRWDZBQOSA-N 1 2 468.602 4.428 50 5 JIBALO CC[C@H](C)c1nc(N2CCN(C(=O)C3CCC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317114 130060402 /nfs/dbraw/zinc/06/04/02/130060402.db2.gz MBWKHEHIDHORAI-KRWDZBQOSA-N 1 2 451.571 4.246 50 5 JIBALO COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@@H+]2CCCC[C@H]2c2cccnc2)c1 ZINC000016285874 526200940 /nfs/dbraw/zinc/20/09/40/526200940.db2.gz UWGCSTQNWWYSOC-DEOSSOPVSA-N 1 2 489.532 4.416 50 5 JIBALO COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@H+]2CCCC[C@H]2c2cccnc2)c1 ZINC000016285874 526200951 /nfs/dbraw/zinc/20/09/51/526200951.db2.gz UWGCSTQNWWYSOC-DEOSSOPVSA-N 1 2 489.532 4.416 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000020479965 526715251 /nfs/dbraw/zinc/71/52/51/526715251.db2.gz ZAJZEBMSWRSZNK-QYOOZWMWSA-N 1 2 493.519 4.031 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000020479965 526715253 /nfs/dbraw/zinc/71/52/53/526715253.db2.gz ZAJZEBMSWRSZNK-QYOOZWMWSA-N 1 2 493.519 4.031 50 5 JIBALO CC[C@H](c1nnc(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)n1Cc1ccccc1)[NH+](C)C ZINC000009661762 555366094 /nfs/dbraw/zinc/36/60/94/555366094.db2.gz HUZOUKIZJMYLHK-LJQANCHMSA-N 1 2 498.609 4.295 50 5 JIBALO O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000009730471 555465806 /nfs/dbraw/zinc/46/58/06/555465806.db2.gz LUSOHETZWKCKCZ-OAQYLSRUSA-N 1 2 452.474 4.371 50 5 JIBALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCCn1cc[nH+]c1 ZINC000015671126 555927733 /nfs/dbraw/zinc/92/77/33/555927733.db2.gz YLEINXBYQHNJKE-HXUWFJFHSA-N 1 2 464.865 4.187 50 5 JIBALO CC[C@@H](c1nnc(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)n1Cc1ccccc1)[NH+](C)C ZINC000012530793 556000921 /nfs/dbraw/zinc/00/09/21/556000921.db2.gz HUZOUKIZJMYLHK-IBGZPJMESA-N 1 2 498.609 4.295 50 5 JIBALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000023424968 556053163 /nfs/dbraw/zinc/05/31/63/556053163.db2.gz GFHYQOKYYMJOFI-UHFFFAOYSA-N 1 2 476.558 4.250 50 5 JIBALO CN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2cccc(Cn3cc[nH+]c3)c2)cc1[N+](=O)[O-] ZINC000024752057 556149726 /nfs/dbraw/zinc/14/97/26/556149726.db2.gz YZCJESHECMRIMV-UHFFFAOYSA-N 1 2 483.528 4.067 50 5 JIBALO COc1cccc(-n2c(C[N@@H+]3CCN(c4cccc(C)c4)[C@@H](C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000059796501 563209246 /nfs/dbraw/zinc/20/92/46/563209246.db2.gz JSMTYHPQDGJIIU-FQEVSTJZSA-N 1 2 499.571 4.322 50 5 JIBALO COc1cccc(-n2c(C[N@H+]3CCN(c4cccc(C)c4)[C@@H](C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000059796501 563209247 /nfs/dbraw/zinc/20/92/47/563209247.db2.gz JSMTYHPQDGJIIU-FQEVSTJZSA-N 1 2 499.571 4.322 50 5 JIBALO COc1cccc(-n2c(C[N@@H+]3CCN(c4ccc(C)cc4)[C@H](C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000103762894 569837744 /nfs/dbraw/zinc/83/77/44/569837744.db2.gz WTASAUYRKPWNJW-HXUWFJFHSA-N 1 2 499.571 4.322 50 5 JIBALO COc1cccc(-n2c(C[N@H+]3CCN(c4ccc(C)cc4)[C@H](C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000103762894 569837746 /nfs/dbraw/zinc/83/77/46/569837746.db2.gz WTASAUYRKPWNJW-HXUWFJFHSA-N 1 2 499.571 4.322 50 5 JIBALO CN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1[N+](=O)[O-] ZINC000058014700 195362486 /nfs/dbraw/zinc/36/24/86/195362486.db2.gz XTZGWCXHQRYVAD-UHFFFAOYSA-N 1 2 469.501 4.008 50 5 JIBALO O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000102785012 130301785 /nfs/dbraw/zinc/30/17/85/130301785.db2.gz KEXZNCXXTCCWAO-OYRHEFFESA-N 1 2 480.952 4.026 50 5 JIBALO COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@@H+]2CCCC[C@@H]2c2cccnc2)c1 ZINC000016285872 526200846 /nfs/dbraw/zinc/20/08/46/526200846.db2.gz UWGCSTQNWWYSOC-XMMPIXPASA-N 1 2 489.532 4.416 50 5 JIBALO COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@H+]2CCCC[C@@H]2c2cccnc2)c1 ZINC000016285872 526200859 /nfs/dbraw/zinc/20/08/59/526200859.db2.gz UWGCSTQNWWYSOC-XMMPIXPASA-N 1 2 489.532 4.416 50 5 JIBALO CC1CCC(NS(=O)(=O)c2ccc(NCc3ccc(Cn4cc[nH+]c4)cc3)c([N+](=O)[O-])c2)CC1 ZINC000009595308 555411930 /nfs/dbraw/zinc/41/19/30/555411930.db2.gz BTVOLZTVDATMHK-UHFFFAOYSA-N 1 2 483.594 4.309 50 5 JIBALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cc(-c3ccccc3)c3ccccc3[nH+]2)CC1 ZINC000034891235 569669487 /nfs/dbraw/zinc/66/94/87/569669487.db2.gz KYUOAQSPNHIQAB-UHFFFAOYSA-N 1 2 474.542 4.321 50 5 JIBALO Cc1ccc(-c2csc3nc4c5ccccc5c(NCC[NH+]5CCOCC5)nn4c(=O)c23)cc1 ZINC000015225627 555886711 /nfs/dbraw/zinc/88/67/11/555886711.db2.gz GJZGMTVNZWWVSF-UHFFFAOYSA-N 1 2 471.586 4.177 50 5 JIBALO C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1ccccc1N1CCCCC1 ZINC000012562738 556056948 /nfs/dbraw/zinc/05/69/48/556056948.db2.gz FMFNEQUPQJBQCG-UHFFFAOYSA-N 1 2 461.360 4.418 50 5 JIBALO C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1ccccc1N1CCCCC1 ZINC000012562738 556056951 /nfs/dbraw/zinc/05/69/51/556056951.db2.gz FMFNEQUPQJBQCG-UHFFFAOYSA-N 1 2 461.360 4.418 50 5 JIBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCC(C)CC4)nc(N4CCC(C)CC4)c3C2)cc1[N+](=O)[O-] ZINC000034756251 569656455 /nfs/dbraw/zinc/65/64/55/569656455.db2.gz QUHBOUJHOQLYGS-UHFFFAOYSA-N 1 2 492.624 4.364 50 5 JIBALO Cc1c(Cl)cccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057471008 195342421 /nfs/dbraw/zinc/34/24/21/195342421.db2.gz RXRBOMQDQNOSSU-INIZCTEOSA-N 1 2 453.930 4.254 50 5 JIBALO C[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])n1Cc1ccccc1)[NH+](C)C ZINC000009662365 555368171 /nfs/dbraw/zinc/36/81/71/555368171.db2.gz KKMSJEGECLRUGE-AWEZNQCLSA-N 1 2 474.974 4.241 50 5 JIBALO O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000020531671 555799422 /nfs/dbraw/zinc/79/94/22/555799422.db2.gz CGXSGVFXTSALEM-UHFFFAOYSA-N 1 2 453.454 4.349 50 5 JIBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000015549305 555915172 /nfs/dbraw/zinc/91/51/72/555915172.db2.gz YLBVPXQNLPMGAV-MRXNPFEDSA-N 1 2 476.489 4.207 50 5 JIBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000015549305 555915175 /nfs/dbraw/zinc/91/51/75/555915175.db2.gz YLBVPXQNLPMGAV-MRXNPFEDSA-N 1 2 476.489 4.207 50 5 JIBALO CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2cn3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000023617917 556080308 /nfs/dbraw/zinc/08/03/08/556080308.db2.gz OKACNADADMNPFN-UHFFFAOYSA-N 1 2 465.535 4.112 50 5 JIBALO COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000025244023 556206223 /nfs/dbraw/zinc/20/62/23/556206223.db2.gz DDMXCUZOBWZONT-UHFFFAOYSA-N 1 2 477.517 4.120 50 5 JIBALO Cc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000033580932 569628239 /nfs/dbraw/zinc/62/82/39/569628239.db2.gz UTMMHRILKIWWDQ-UHFFFAOYSA-N 1 2 464.501 4.086 50 5 JIBALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000035887874 569721192 /nfs/dbraw/zinc/72/11/92/569721192.db2.gz LRGCDIMPSUTLML-UHFFFAOYSA-N 1 2 465.941 4.208 50 5 JIBALO O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020739609 195214313 /nfs/dbraw/zinc/21/43/13/195214313.db2.gz KEXZNCXXTCCWAO-NHCUHLMSSA-N 1 2 480.952 4.026 50 5 JIBALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317226 130060421 /nfs/dbraw/zinc/06/04/21/130060421.db2.gz FHLAWPBUYYMIEY-UHFFFAOYSA-N 1 2 463.538 4.038 50 5 JIBALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317946 130063158 /nfs/dbraw/zinc/06/31/58/130063158.db2.gz HWELXYMZVOWTSH-UHFFFAOYSA-N 1 2 465.598 4.185 50 5 JIBALO O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000102785013 130301755 /nfs/dbraw/zinc/30/17/55/130301755.db2.gz KEXZNCXXTCCWAO-SFTDATJTSA-N 1 2 480.952 4.026 50 5 JIBALO O=C(Nc1ccc(Cl)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036311224 527180743 /nfs/dbraw/zinc/18/07/43/527180743.db2.gz MXSDZJPZYQWGOX-JOCHJYFZSA-N 1 2 470.957 4.204 50 5 JIBALO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000009482138 555261538 /nfs/dbraw/zinc/26/15/38/555261538.db2.gz CSHBLUUPGVHJPL-UHFFFAOYSA-N 1 2 459.546 4.490 50 5 JIBALO O=C(C[NH+]1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)Nc1ccc2c3c(cccc31)CC2 ZINC000013595682 555528775 /nfs/dbraw/zinc/52/87/75/555528775.db2.gz GSAIEISSJDZGRU-UHFFFAOYSA-N 1 2 473.558 4.217 50 5 JIBALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012998915 556191645 /nfs/dbraw/zinc/19/16/45/556191645.db2.gz KOLJHEVSKGVOAU-QHCPKHFHSA-N 1 2 453.520 4.260 50 5 JIBALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 ZINC000012998915 556191646 /nfs/dbraw/zinc/19/16/46/556191646.db2.gz KOLJHEVSKGVOAU-QHCPKHFHSA-N 1 2 453.520 4.260 50 5 JIBALO O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000013134910 556365051 /nfs/dbraw/zinc/36/50/51/556365051.db2.gz ZLOGJTMLCHLBCV-OAQYLSRUSA-N 1 2 497.624 4.145 50 5 JIBALO O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000013134910 556365057 /nfs/dbraw/zinc/36/50/57/556365057.db2.gz ZLOGJTMLCHLBCV-OAQYLSRUSA-N 1 2 497.624 4.145 50 5 JIBALO COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062347524 569610747 /nfs/dbraw/zinc/61/07/47/569610747.db2.gz FKVOZPUCWYIQCE-MRXNPFEDSA-N 1 2 483.956 4.263 50 5 JIBALO O=[N+]([O-])c1ccc(N(CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c2nonc21 ZINC000071773451 569698060 /nfs/dbraw/zinc/69/80/60/569698060.db2.gz WBROPDACWHVGSC-UHFFFAOYSA-N 1 2 496.531 4.025 50 5 JIBALO COCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844846 569715373 /nfs/dbraw/zinc/71/53/73/569715373.db2.gz XEZLTWLGHHFGPG-UHFFFAOYSA-N 1 2 465.550 4.216 50 5 JIBALO COCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844846 569715374 /nfs/dbraw/zinc/71/53/74/569715374.db2.gz XEZLTWLGHHFGPG-UHFFFAOYSA-N 1 2 465.550 4.216 50 5 JIBALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887919 569721132 /nfs/dbraw/zinc/72/11/32/569721132.db2.gz NXJCUGMWKKJZBY-UHFFFAOYSA-N 1 2 459.550 4.117 50 5 JIBALO Cc1ccccc1C(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000035893114 569722700 /nfs/dbraw/zinc/72/27/00/569722700.db2.gz DWXPJXBLPOJNRE-UHFFFAOYSA-N 1 2 461.547 4.237 50 5 JIBALO C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000097546839 569745314 /nfs/dbraw/zinc/74/53/14/569745314.db2.gz JQTZLNSGAZKAIW-CYFREDJKSA-N 1 2 464.591 4.334 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000037133125 569781400 /nfs/dbraw/zinc/78/14/00/569781400.db2.gz KHGJPCWPNIHJJJ-LNEBKTTKSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000037133125 569781401 /nfs/dbraw/zinc/78/14/01/569781401.db2.gz KHGJPCWPNIHJJJ-LNEBKTTKSA-N 1 2 472.476 4.037 50 5 JIBALO CC[C@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317116 130060442 /nfs/dbraw/zinc/06/04/42/130060442.db2.gz WNDAHRVIKAHQFT-SFHVURJKSA-N 1 2 453.587 4.492 50 5 JIBALO Cc1cc(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000009561608 555360206 /nfs/dbraw/zinc/36/02/06/555360206.db2.gz JEIWKAVVVSEIRK-UHFFFAOYSA-N 1 2 462.937 4.064 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000015413849 555905565 /nfs/dbraw/zinc/90/55/65/555905565.db2.gz KHGJPCWPNIHJJJ-TUGCOKMYSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000015413849 555905569 /nfs/dbraw/zinc/90/55/69/555905569.db2.gz 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/nfs/dbraw/zinc/07/91/03/570079103.db2.gz GCLPWRIKMNFDHZ-QTZVNIFKSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000250236760 570079104 /nfs/dbraw/zinc/07/91/04/570079104.db2.gz GCLPWRIKMNFDHZ-QTZVNIFKSA-N 1 2 472.476 4.037 50 5 JIBALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc12 ZINC000003650012 194349480 /nfs/dbraw/zinc/34/94/80/194349480.db2.gz WJZLYBISWANZGR-UHFFFAOYSA-N 1 2 483.532 4.129 50 5 JIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000012628221 195060589 /nfs/dbraw/zinc/06/05/89/195060589.db2.gz PPMHHKZRYOOEFE-SFHVURJKSA-N 1 2 494.642 4.086 50 5 JIBALO CC[C@@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317115 130060504 /nfs/dbraw/zinc/06/05/04/130060504.db2.gz WNDAHRVIKAHQFT-GOSISDBHSA-N 1 2 453.587 4.492 50 5 JIBALO O=C(NC1CCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)[NH+]1CCC(Cc2ccccc2)CC1 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O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000250243317 570079115 /nfs/dbraw/zinc/07/91/15/570079115.db2.gz KHGJPCWPNIHJJJ-QTZVNIFKSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000250243317 570079116 /nfs/dbraw/zinc/07/91/16/570079116.db2.gz KHGJPCWPNIHJJJ-QTZVNIFKSA-N 1 2 472.476 4.037 50 5 JIBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316911 130059508 /nfs/dbraw/zinc/05/95/08/130059508.db2.gz FWAGUIKFKXQCPZ-UHFFFAOYSA-N 1 2 475.524 4.263 50 5 JIBALO O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020464662 527245397 /nfs/dbraw/zinc/24/53/97/527245397.db2.gz RRLWTXKHRILSIR-UHFFFAOYSA-N 1 2 498.539 4.480 50 5 JIBALO O=C(Nc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009782596 555503569 /nfs/dbraw/zinc/50/35/69/555503569.db2.gz TWQYJGKLCWEJGE-UHFFFAOYSA-N 1 2 471.542 4.073 50 5 JIBALO O=C(C[NH+]1CCC(Nc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1)Nc1ccccc1 ZINC000012533908 556006064 /nfs/dbraw/zinc/00/60/64/556006064.db2.gz PZIKIKVCRRCKKM-UHFFFAOYSA-N 1 2 458.518 4.341 50 5 JIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N1CCN(c2ccccc2)CC1 ZINC000023200065 556030906 /nfs/dbraw/zinc/03/09/06/556030906.db2.gz DKAAKYJEMGQFKP-UHFFFAOYSA-N 1 2 453.571 4.477 50 5 JIBALO C[C@H](C(=O)Nc1cccc(Br)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062398112 569610783 /nfs/dbraw/zinc/61/07/83/569610783.db2.gz YEUWADZQFMDDCW-OAHLLOKOSA-N 1 2 484.354 4.055 50 5 JIBALO C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000097546840 569745387 /nfs/dbraw/zinc/74/53/87/569745387.db2.gz JQTZLNSGAZKAIW-DVECYGJZSA-N 1 2 464.591 4.334 50 5 JIBALO CC[C@@H](C)c1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317008 130059851 /nfs/dbraw/zinc/05/98/51/130059851.db2.gz INFHHLAAQOBECQ-QGZVFWFLSA-N 1 2 468.602 4.428 50 5 JIBALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697333 553760478 /nfs/dbraw/zinc/76/04/78/553760478.db2.gz QIARXMFHRUHEQW-UHFFFAOYSA-N 1 2 479.968 4.462 50 5 JIBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000015415717 555907880 /nfs/dbraw/zinc/90/78/80/555907880.db2.gz DFGGAIBDWGDPGY-UHFFFAOYSA-N 1 2 475.545 4.190 50 5 JIBALO CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(Cc3cn4cc(Cl)ccc4[nH+]3)CC2)CC1 ZINC000062588274 569612099 /nfs/dbraw/zinc/61/20/99/569612099.db2.gz WTDSCPMBDSYLLG-UHFFFAOYSA-N 1 2 496.999 4.090 50 5 JIBALO O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035123590 569675222 /nfs/dbraw/zinc/67/52/22/569675222.db2.gz RCUUEDFRTDNQAN-UHFFFAOYSA-N 1 2 471.966 4.344 50 5 JIBALO Cc1cn2c(C[NH+]3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c(-c3ccccc3)nc2s1 ZINC000037399616 569787841 /nfs/dbraw/zinc/78/78/41/569787841.db2.gz DEFYZGTXEFQWLW-UHFFFAOYSA-N 1 2 461.547 4.237 50 5 JIBALO 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50 5 JIBALO O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(C(F)(F)F)c1)NCC[NH+]1CCOCC1 ZINC000096276870 130015872 /nfs/dbraw/zinc/01/58/72/130015872.db2.gz CRIBQNHWKVDKBQ-IBGZPJMESA-N 1 2 490.482 4.065 50 5 JIBALO C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CC[NH+](Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020740091 524715579 /nfs/dbraw/zinc/71/55/79/524715579.db2.gz PALKZRJFAHLFAX-ZPMCFJSWSA-N 1 2 496.995 4.496 50 5 JIBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000009219639 554988492 /nfs/dbraw/zinc/98/84/92/554988492.db2.gz FGXROTWYHNJZMI-QGZVFWFLSA-N 1 2 469.567 4.030 50 5 JIBALO O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019942830 555561201 /nfs/dbraw/zinc/56/12/01/555561201.db2.gz XDKPEFLKZVYVNP-UHFFFAOYSA-N 1 2 471.966 4.344 50 5 JIBALO CCOC(=O)/C=C1\SCC(=O)N1CCSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000014070224 555678605 /nfs/dbraw/zinc/67/86/05/555678605.db2.gz GZPHPVYVJCHVMH-MOSHPQCFSA-N 1 2 464.572 4.108 50 5 JIBALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCCn1cc[nH+]c1 ZINC000015671127 555927766 /nfs/dbraw/zinc/92/77/66/555927766.db2.gz PHYOHKSBPPWGHP-FQEVSTJZSA-N 1 2 464.865 4.187 50 5 JIBALO C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062353315 569610741 /nfs/dbraw/zinc/61/07/41/569610741.db2.gz QGYPREYDWUWKSQ-HNNXBMFYSA-N 1 2 473.455 4.311 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000035166389 569677110 /nfs/dbraw/zinc/67/71/10/569677110.db2.gz KHGJPCWPNIHJJJ-DUOVIKOCSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000035166389 569677112 /nfs/dbraw/zinc/67/71/12/569677112.db2.gz KHGJPCWPNIHJJJ-DUOVIKOCSA-N 1 2 472.476 4.037 50 5 JIBALO C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CC[NH+](Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000104798401 569846426 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ZINC000034682074 569643776 /nfs/dbraw/zinc/64/37/76/569643776.db2.gz GMKXHPQHKLPAIO-UHFFFAOYSA-N 1 2 476.537 4.355 50 5 JIBALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000012852680 195155511 /nfs/dbraw/zinc/15/55/11/195155511.db2.gz JILOVJJINMBITL-QHCPKHFHSA-N 1 2 453.520 4.260 50 5 JIBALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000012852680 195155514 /nfs/dbraw/zinc/15/55/14/195155514.db2.gz JILOVJJINMBITL-QHCPKHFHSA-N 1 2 453.520 4.260 50 5 JIBALO C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CC[NH+](Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000102784886 130301830 /nfs/dbraw/zinc/30/18/30/130301830.db2.gz PALKZRJFAHLFAX-VOQZNFBZSA-N 1 2 496.995 4.496 50 5 JIBALO Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000009490937 555267342 /nfs/dbraw/zinc/26/73/42/555267342.db2.gz FROGVJOHGRKTLM-UHFFFAOYSA-N 1 2 492.605 4.303 50 5 JIBALO O=C(NC1CCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020108516 555643478 /nfs/dbraw/zinc/64/34/78/555643478.db2.gz YFCOFQWTYIHROH-RUZDIDTESA-N 1 2 465.550 4.378 50 5 JIBALO Cn1ncc2c1nc[nH+]c2S[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000011677216 555798804 /nfs/dbraw/zinc/79/88/04/555798804.db2.gz SZPYCVQMILSAPC-KRWDZBQOSA-N 1 2 454.899 4.397 50 5 JIBALO Cc1c(OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)ccc2c3ccccc3c(=O)oc12 ZINC000020592273 555838725 /nfs/dbraw/zinc/83/87/25/555838725.db2.gz OMFDJYBGYPHSSF-UHFFFAOYSA-N 1 2 458.514 4.104 50 5 JIBALO C[N@@H+]1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000248085417 570073707 /nfs/dbraw/zinc/07/37/07/570073707.db2.gz RROBHOHCAMWQME-YKQNXRHISA-N 1 2 489.915 4.387 50 5 JIBALO C[N@H+]1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000248085417 570073708 /nfs/dbraw/zinc/07/37/08/570073708.db2.gz RROBHOHCAMWQME-YKQNXRHISA-N 1 2 489.915 4.387 50 5 JIBALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000021151030 195282689 /nfs/dbraw/zinc/28/26/89/195282689.db2.gz YERQLSXYVKXLIU-QFIPXVFZSA-N 1 2 458.474 4.150 50 5 JIBALO C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057470999 195342319 /nfs/dbraw/zinc/34/23/19/195342319.db2.gz CGVPLADDTYHPFF-CQSZACIVSA-N 1 2 457.893 4.085 50 5 JIBALO CC(C)(C)c1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000096276648 130014869 /nfs/dbraw/zinc/01/48/69/130014869.db2.gz HRTYRODKCCGGKQ-JOCHJYFZSA-N 1 2 478.593 4.344 50 5 JIBALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317938 130063233 /nfs/dbraw/zinc/06/32/33/130063233.db2.gz YBPDFMMNSSCGAK-UHFFFAOYSA-N 1 2 453.587 4.356 50 5 JIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cc4c(cc3Br)OCO4)CC2)c(C(F)(F)F)c1 ZINC000012428558 555979854 /nfs/dbraw/zinc/97/98/54/555979854.db2.gz UZIJEKNBGYUENR-UHFFFAOYSA-N 1 2 488.260 4.427 50 5 JIBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012559649 556050280 /nfs/dbraw/zinc/05/02/80/556050280.db2.gz WERCTQFPNPUDOD-MRXNPFEDSA-N 1 2 474.848 4.477 50 5 JIBALO O=c1[nH]cnc2cc(N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c([N+](=O)[O-])cc12 ZINC000023968514 556109009 /nfs/dbraw/zinc/10/90/09/556109009.db2.gz AOBGRTUYEORLJX-UHFFFAOYSA-N 1 2 477.471 4.021 50 5 JIBALO CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000096562015 569741019 /nfs/dbraw/zinc/74/10/19/569741019.db2.gz CMYKEDLFBFTCGH-DEOSSOPVSA-N 1 2 480.565 4.008 50 5 JIBALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCn1cc[nH+]c1)C3=O ZINC000021151027 195282650 /nfs/dbraw/zinc/28/26/50/195282650.db2.gz HKKPTMASVOWALX-JOCHJYFZSA-N 1 2 458.474 4.150 50 5 JIBALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000021151034 195282752 /nfs/dbraw/zinc/28/27/52/195282752.db2.gz YERQLSXYVKXLIU-JOCHJYFZSA-N 1 2 458.474 4.150 50 5 JIBALO Cc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057607681 195352845 /nfs/dbraw/zinc/35/28/45/195352845.db2.gz KLPAARSZYQPMFQ-MRXNPFEDSA-N 1 2 453.930 4.254 50 5 JIBALO O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(C(F)(F)F)c1)NCC[NH+]1CCOCC1 ZINC000096276869 130015883 /nfs/dbraw/zinc/01/58/83/130015883.db2.gz CRIBQNHWKVDKBQ-LJQANCHMSA-N 1 2 490.482 4.065 50 5 JIBALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317937 130063199 /nfs/dbraw/zinc/06/31/99/130063199.db2.gz SDOCCFQYCANQTC-UHFFFAOYSA-N 1 2 451.571 4.110 50 5 JIBALO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009086201 526079698 /nfs/dbraw/zinc/07/96/98/526079698.db2.gz OFULDLDXRNWSDO-QJOMJCCJSA-N 1 2 499.527 4.337 50 5 JIBALO O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012519941 527062188 /nfs/dbraw/zinc/06/21/88/527062188.db2.gz HPZWNDPEUXTBQT-UHFFFAOYSA-N 1 2 497.624 4.276 50 5 JIBALO Nc1nc(NCCNc2ncc(-n3cc[nH+]c3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] ZINC000042856088 527556720 /nfs/dbraw/zinc/55/67/20/527556720.db2.gz MDZCSIDIPDZWKL-UHFFFAOYSA-N 1 2 486.323 4.046 50 5 in-vitro JIBALO C[N@@H+]1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382171 569773687 /nfs/dbraw/zinc/77/36/87/569773687.db2.gz RROBHOHCAMWQME-ATANMQQVSA-N 1 2 489.915 4.387 50 5 JIBALO C[N@H+]1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382171 569773688 /nfs/dbraw/zinc/77/36/88/569773688.db2.gz RROBHOHCAMWQME-ATANMQQVSA-N 1 2 489.915 4.387 50 5 JIBALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000012791608 195132465 /nfs/dbraw/zinc/13/24/65/195132465.db2.gz PHMYXEFARGRISZ-SANMLTNESA-N 1 2 461.518 4.223 50 5 JIBALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000012791608 195132466 /nfs/dbraw/zinc/13/24/66/195132466.db2.gz PHMYXEFARGRISZ-SANMLTNESA-N 1 2 461.518 4.223 50 5 JIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000058158783 195368188 /nfs/dbraw/zinc/36/81/88/195368188.db2.gz XQPADSAIBBLVEV-HSZRJFAPSA-N 1 2 466.925 4.456 50 5 JIBALO Cc1ccc(NS(=O)(=O)c2ccc(NCc3ccc(-n4cc[nH+]c4)nc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009112221 554899678 /nfs/dbraw/zinc/89/96/78/554899678.db2.gz HLPXRXXIDDMSFH-UHFFFAOYSA-N 1 2 478.534 4.205 50 5 JIBALO COc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009671061 555389283 /nfs/dbraw/zinc/38/92/83/555389283.db2.gz SWWGOTBSQFTBQT-KRWDZBQOSA-N 1 2 496.593 4.462 50 5 JIBALO O=c1c([N+](=O)[O-])c(N2CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000019808159 556379732 /nfs/dbraw/zinc/37/97/32/556379732.db2.gz HGQDWOBURSSIDT-UHFFFAOYSA-N 1 2 458.493 4.360 50 5 JIBALO COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062347527 569610768 /nfs/dbraw/zinc/61/07/68/569610768.db2.gz FKVOZPUCWYIQCE-INIZCTEOSA-N 1 2 483.956 4.263 50 5 JIBALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399524 569787677 /nfs/dbraw/zinc/78/76/77/569787677.db2.gz FDVJHXJQKOSWNW-UHFFFAOYSA-N 1 2 465.510 4.068 50 5 JIBALO C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CC[NH+](Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000104798397 569846438 /nfs/dbraw/zinc/84/64/38/569846438.db2.gz PALKZRJFAHLFAX-WTNAPCKOSA-N 1 2 496.995 4.496 50 5 JIBALO CC(C)(C)N(Cc1ccccc1)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057547421 195350817 /nfs/dbraw/zinc/35/08/17/195350817.db2.gz MTMBJVIWKRCCRL-UHFFFAOYSA-N 1 2 461.566 4.092 50 5 JIBALO O=C(Cc1cccc([N+](=O)[O-])c1)Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020464675 527272561 /nfs/dbraw/zinc/27/25/61/527272561.db2.gz SCZODWHIRCCPHZ-UHFFFAOYSA-N 1 2 498.539 4.480 50 5 JIBALO Nc1nc(NCCNc2ncc(-c3[nH]cc[nH+]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] ZINC000044136098 527556996 /nfs/dbraw/zinc/55/69/96/527556996.db2.gz NDFXSHIIGXVOKT-UHFFFAOYSA-N 1 2 486.323 4.250 50 5 in-vivo JIBALO O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016450586 527604900 /nfs/dbraw/zinc/60/49/00/527604900.db2.gz JLHIQDUXVGBKPX-ZRDIBKRKSA-N 1 2 492.557 4.213 50 5 JIBALO O=C(CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)NC[C@@H]1CCCO1 ZINC000009434239 555205086 /nfs/dbraw/zinc/20/50/86/555205086.db2.gz WCDOFAADUIURAT-AWEZNQCLSA-N 1 2 471.380 4.186 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000020480068 526715045 /nfs/dbraw/zinc/71/50/45/526715045.db2.gz YZFQNJXDLGMXEG-KIHHCIJBSA-N 1 2 471.513 4.121 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000020480068 526715048 /nfs/dbraw/zinc/71/50/48/526715048.db2.gz YZFQNJXDLGMXEG-KIHHCIJBSA-N 1 2 471.513 4.121 50 5 JIBALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317619 536127429 /nfs/dbraw/zinc/12/74/29/536127429.db2.gz GMBQWFZZLTUMAH-UHFFFAOYSA-N 1 2 466.586 4.046 50 5 JIBALO C[C@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])n1Cc1ccccc1)[NH+](C)C ZINC000009662366 555368188 /nfs/dbraw/zinc/36/81/88/555368188.db2.gz KKMSJEGECLRUGE-CQSZACIVSA-N 1 2 474.974 4.241 50 5 JIBALO O=C(Nc1cc(-n2cc[nH+]c2)c(F)cc1[N+](=O)[O-])c1nc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000012576236 556075593 /nfs/dbraw/zinc/07/55/93/556075593.db2.gz VZACDLMOVVKFBK-UHFFFAOYSA-N 1 2 469.436 4.420 50 5 JIBALO Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000032853684 556511215 /nfs/dbraw/zinc/51/12/15/556511215.db2.gz WGLQAPOQUDKSJT-SANMLTNESA-N 1 2 484.560 4.049 50 5 JIBALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000032853685 556511231 /nfs/dbraw/zinc/51/12/31/556511231.db2.gz WGLQAPOQUDKSJT-AREMUKBSSA-N 1 2 484.560 4.049 50 5 JIBALO CC[C@H](C)c1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317013 130059843 /nfs/dbraw/zinc/05/98/43/130059843.db2.gz HNDLDARWPMFABY-KRWDZBQOSA-N 1 2 454.575 4.038 50 5 JIBALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317942 130063190 /nfs/dbraw/zinc/06/31/90/130063190.db2.gz MYPZGLJYPWDEJH-UHFFFAOYSA-N 1 2 453.587 4.041 50 5 JIBALO CCOc1cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c([N+](=O)[O-])cc1OC ZINC000016237789 520669395 /nfs/dbraw/zinc/66/93/95/520669395.db2.gz IPCVTYUWQBMCJE-UHFFFAOYSA-N 1 2 468.535 4.269 50 5 JIBALO CCOc1cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c([N+](=O)[O-])cc1OC ZINC000016237789 520669405 /nfs/dbraw/zinc/66/94/05/520669405.db2.gz IPCVTYUWQBMCJE-UHFFFAOYSA-N 1 2 468.535 4.269 50 5 JIBALO CCOc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1OC ZINC000016046519 520814933 /nfs/dbraw/zinc/81/49/33/520814933.db2.gz DWJYWCFBLFAGMJ-UHFFFAOYSA-N 1 2 454.552 4.448 50 5 JIBALO 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C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062380484 569610779 /nfs/dbraw/zinc/61/07/79/569610779.db2.gz YCUNPZIYMWKDQQ-OAHLLOKOSA-N 1 2 489.454 4.191 50 5 JIBALO Cc1cn2c(C[NH+]3CCN(C(=O)CC(C)(C)C)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037400023 569788015 /nfs/dbraw/zinc/78/80/15/569788015.db2.gz GLJUQHCBICMAER-UHFFFAOYSA-N 1 2 455.584 4.360 50 5 JIBALO Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000003648813 194349248 /nfs/dbraw/zinc/34/92/48/194349248.db2.gz LMTWZZVJQFXGOC-UHFFFAOYSA-N 1 2 487.358 4.348 50 5 JIBALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317111 130060542 /nfs/dbraw/zinc/06/05/42/130060542.db2.gz AEMOYZZBWKTXAM-QGZVFWFLSA-N 1 2 463.538 4.353 50 5 JIBALO O=C(NCCCn1cc[nH+]c1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000005357808 526287628 /nfs/dbraw/zinc/28/76/28/526287628.db2.gz YYJWXGFTAYWOPA-HAVVHWLPSA-N 1 2 485.500 4.029 50 5 JIBALO 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554988238 /nfs/dbraw/zinc/98/82/38/554988238.db2.gz VKUSUWMLIYQTFR-UHFFFAOYSA-N 1 2 469.567 4.030 50 5 JIBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012559647 556050307 /nfs/dbraw/zinc/05/03/07/556050307.db2.gz WERCTQFPNPUDOD-INIZCTEOSA-N 1 2 474.848 4.477 50 5 JIBALO COc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013074105 556274531 /nfs/dbraw/zinc/27/45/31/556274531.db2.gz XWYJCEHMRYRUBI-UHFFFAOYSA-N 1 2 468.897 4.407 50 5 JIBALO Cc1ccc(NS(=O)(=O)c2ccc(NCCc3cn4ccccc4[nH+]3)c([N+](=O)[O-])c2)c(C)c1 ZINC000008724679 569599845 /nfs/dbraw/zinc/59/98/45/569599845.db2.gz ADFNBYVLDCLUDR-UHFFFAOYSA-N 1 2 465.535 4.315 50 5 JIBALO C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062395619 569610694 /nfs/dbraw/zinc/61/06/94/569610694.db2.gz GEBTXSKRXGEJGD-HNNXBMFYSA-N 1 2 473.455 4.311 50 5 JIBALO C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062380482 569610777 /nfs/dbraw/zinc/61/07/77/569610777.db2.gz YCUNPZIYMWKDQQ-HNNXBMFYSA-N 1 2 489.454 4.191 50 5 JIBALO O=C1C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103612482 569836667 /nfs/dbraw/zinc/83/66/67/569836667.db2.gz ZCOPCZXUIKICGA-FPOVZHCZSA-N 1 2 480.402 4.396 50 5 JIBALO Cc1cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[nH+]c2c1cccc2C(C)C ZINC000008824560 554711706 /nfs/dbraw/zinc/71/17/06/554711706.db2.gz JPXOAPQNODOYDQ-UHFFFAOYSA-N 1 2 454.552 4.086 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016007095 556107478 /nfs/dbraw/zinc/10/74/78/556107478.db2.gz YZFQNJXDLGMXEG-KEZOAJOQSA-N 1 2 471.513 4.121 50 5 JIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016007095 556107483 /nfs/dbraw/zinc/10/74/83/556107483.db2.gz YZFQNJXDLGMXEG-KEZOAJOQSA-N 1 2 471.513 4.121 50 5 JIBALO C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062408717 569610781 /nfs/dbraw/zinc/61/07/81/569610781.db2.gz LQVYTMKTIVJIJW-HNNXBMFYSA-N 1 2 473.455 4.311 50 5 JIBALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1[N+](=O)[O-] ZINC000000694412 553759938 /nfs/dbraw/zinc/75/99/38/553759938.db2.gz DUZQKORFSKASHG-UHFFFAOYSA-N 1 2 463.513 4.002 50 5 JIBALO Cc1nc(N2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)[nH+]1 ZINC000015838405 556021956 /nfs/dbraw/zinc/02/19/56/556021956.db2.gz IQVIXDNUSZLUPD-UHFFFAOYSA-N 1 2 468.539 4.228 50 5 JIBALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000015838405 556021960 /nfs/dbraw/zinc/02/19/60/556021960.db2.gz IQVIXDNUSZLUPD-UHFFFAOYSA-N 1 2 468.539 4.228 50 5 JIBALO C[C@@H](C(=O)Nc1cccc(Br)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062398111 569610716 /nfs/dbraw/zinc/61/07/16/569610716.db2.gz YEUWADZQFMDDCW-HNNXBMFYSA-N 1 2 484.354 4.055 50 5 JIBALO C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062353342 569610736 /nfs/dbraw/zinc/61/07/36/569610736.db2.gz QGYPREYDWUWKSQ-OAHLLOKOSA-N 1 2 473.455 4.311 50 5 JIBALO CCOc1ccccc1NC(=O)Nc1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034682073 569643806 /nfs/dbraw/zinc/64/38/06/569643806.db2.gz PZEMROIZRJDEDW-UHFFFAOYSA-N 1 2 476.537 4.355 50 5 JIBALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3F)CC2)cc1[N+](=O)[O-] ZINC000035887610 569720872 /nfs/dbraw/zinc/72/08/72/569720872.db2.gz KHQVRGALQZUPMD-UHFFFAOYSA-N 1 2 463.513 4.002 50 5 JIBALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036311576 569759567 /nfs/dbraw/zinc/75/95/67/569759567.db2.gz JGWPRMVDZKUTGQ-JOCHJYFZSA-N 1 2 470.957 4.204 50 5 JIBALO Cc1c(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cccc1[N+](=O)[O-] ZINC000012855869 195157556 /nfs/dbraw/zinc/15/75/56/195157556.db2.gz DJEWKZRBACBVIN-UHFFFAOYSA-N 1 2 471.867 4.121 50 5 JIBALO Cc1c(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cccc1[N+](=O)[O-] ZINC000012855869 195157558 /nfs/dbraw/zinc/15/75/58/195157558.db2.gz DJEWKZRBACBVIN-UHFFFAOYSA-N 1 2 471.867 4.121 50 5 JIBALO CSc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524802 195350197 /nfs/dbraw/zinc/35/01/97/195350197.db2.gz MJZTWPXXECRHNB-MRXNPFEDSA-N 1 2 451.552 4.014 50 5 JIBALO CC(C)(C)c1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000096276649 130014831 /nfs/dbraw/zinc/01/48/31/130014831.db2.gz HRTYRODKCCGGKQ-QFIPXVFZSA-N 1 2 478.593 4.344 50 5 JIBALO CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(C)=O)CC4)n3c2)cc1 ZINC000096293681 130047503 /nfs/dbraw/zinc/04/75/03/130047503.db2.gz PEJSGXNUGZXHQE-UHFFFAOYSA-N 1 2 497.555 4.443 50 5 JIBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316915 130059563 /nfs/dbraw/zinc/05/95/63/130059563.db2.gz DVQDQLGQOSIOMV-UHFFFAOYSA-N 1 2 463.563 4.185 50 5 JIBALO C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000062408721 569610745 /nfs/dbraw/zinc/61/07/45/569610745.db2.gz LQVYTMKTIVJIJW-OAHLLOKOSA-N 1 2 473.455 4.311 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000250243313 570079108 /nfs/dbraw/zinc/07/91/08/570079108.db2.gz KHGJPCWPNIHJJJ-KWNHSTDBSA-N 1 2 472.476 4.037 50 5 JIBALO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000250243313 570079109 /nfs/dbraw/zinc/07/91/09/570079109.db2.gz KHGJPCWPNIHJJJ-KWNHSTDBSA-N 1 2 472.476 4.037 50 5 JIBALO