smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)c(=N)n3C3CCCCC3)c(=O)n2c1 ZINC000016750285 526256193 /nfs/dbraw/zinc/25/61/93/526256193.db2.gz FMITZAHMHCAYEG-UHFFFAOYSA-N 1 2 464.570 2.004 50 5 JEBALO Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000002407942 554190021 /nfs/dbraw/zinc/19/00/21/554190021.db2.gz DLAJSEWWDJDAMX-UHFFFAOYSA-N 1 2 486.576 2.008 50 5 JEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013804382 555622544 /nfs/dbraw/zinc/62/25/44/555622544.db2.gz VQZWMAZCMCEOKZ-QYUDBREXSA-N 1 2 466.425 2.174 50 5 JEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013804382 555622551 /nfs/dbraw/zinc/62/25/51/555622551.db2.gz VQZWMAZCMCEOKZ-QYUDBREXSA-N 1 2 466.425 2.174 50 5 JEBALO C[C@@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014921742 555841191 /nfs/dbraw/zinc/84/11/91/555841191.db2.gz VRVJGKMWFGNZPV-HNNXBMFYSA-N 1 2 455.471 2.225 50 5 JEBALO COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1OC ZINC000036329727 563125882 /nfs/dbraw/zinc/12/58/82/563125882.db2.gz YPTLBORUSUHUOA-UHFFFAOYSA-N 1 2 464.544 2.185 50 5 JEBALO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1N1CC[NH+](CCO)CC1 ZINC000033014454 569618118 /nfs/dbraw/zinc/61/81/18/569618118.db2.gz LLLBYCKHIDGYPO-UHFFFAOYSA-N 1 2 485.360 2.272 50 5 JEBALO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4cccc[nH+]4)C[C@@H]23)C[C@H](C)O1 ZINC000169681756 569870881 /nfs/dbraw/zinc/87/08/81/569870881.db2.gz OLMXLUCELHSVKT-FIBVWIARSA-N 1 2 451.527 2.493 50 5 JEBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248149592 570075539 /nfs/dbraw/zinc/07/55/39/570075539.db2.gz VFSOXSCPZBQZCA-LONFEIEESA-N 1 2 466.425 2.174 50 5 JEBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248149592 570075540 /nfs/dbraw/zinc/07/55/40/570075540.db2.gz VFSOXSCPZBQZCA-LONFEIEESA-N 1 2 466.425 2.174 50 5 JEBALO O=C(NCCCN1CCCC1=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036256407 527663151 /nfs/dbraw/zinc/66/31/51/527663151.db2.gz BWOJENWKNJJAPS-QHCPKHFHSA-N 1 2 485.585 2.040 50 5 JEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016001074 556105954 /nfs/dbraw/zinc/10/59/54/556105954.db2.gz VQZWMAZCMCEOKZ-FAODYONGSA-N 1 2 466.425 2.174 50 5 JEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016001074 556105956 /nfs/dbraw/zinc/10/59/56/556105956.db2.gz VQZWMAZCMCEOKZ-FAODYONGSA-N 1 2 466.425 2.174 50 5 JEBALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286274 569683938 /nfs/dbraw/zinc/68/39/38/569683938.db2.gz KBQPSGKFNMTNMP-BEFAXECRSA-N 1 2 460.487 2.041 50 5 JEBALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286274 569683939 /nfs/dbraw/zinc/68/39/39/569683939.db2.gz KBQPSGKFNMTNMP-BEFAXECRSA-N 1 2 460.487 2.041 50 5 JEBALO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CC(=O)NC(C)C)C[C@@H]23)c1 ZINC000035871046 569718553 /nfs/dbraw/zinc/71/85/53/569718553.db2.gz LDIDJMDMRMGROP-GMAHTHKFSA-N 1 2 481.553 2.430 50 5 JEBALO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](CC(=O)NC(C)C)C[C@@H]23)c1 ZINC000035871046 569718555 /nfs/dbraw/zinc/71/85/55/569718555.db2.gz LDIDJMDMRMGROP-GMAHTHKFSA-N 1 2 481.553 2.430 50 5 JEBALO Cc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3[N+](=O)[O-])CC2)c1C ZINC000089686584 569719529 /nfs/dbraw/zinc/71/95/29/569719529.db2.gz XZXDGHFEDJABRV-UHFFFAOYSA-N 1 2 473.599 2.474 50 5 JEBALO C[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014921740 526014825 /nfs/dbraw/zinc/01/48/25/526014825.db2.gz VRVJGKMWFGNZPV-OAHLLOKOSA-N 1 2 455.471 2.225 50 5 JEBALO N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000002424192 554200183 /nfs/dbraw/zinc/20/01/83/554200183.db2.gz YOSRZZMASJTRCO-UHFFFAOYSA-N 1 2 492.967 2.044 50 5 JEBALO CN1CCN(S(=O)(=O)c2ccc(Nc3cccc(C[NH+]4CCOCC4)c3)c([N+](=O)[O-])c2)CC1 ZINC000058055037 569601897 /nfs/dbraw/zinc/60/18/97/569601897.db2.gz ULVOVUDZVQBWKQ-UHFFFAOYSA-N 1 2 475.571 2.107 50 5 JEBALO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894387 569723049 /nfs/dbraw/zinc/72/30/49/569723049.db2.gz QIPSZLNUNZUPKN-IFMALSPDSA-N 1 2 457.575 2.042 50 5 JEBALO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894387 569723050 /nfs/dbraw/zinc/72/30/50/569723050.db2.gz QIPSZLNUNZUPKN-IFMALSPDSA-N 1 2 457.575 2.042 50 5 JEBALO CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)O1 ZINC000036329184 569763506 /nfs/dbraw/zinc/76/35/06/569763506.db2.gz GTAUJYFRAAPZBF-NRFANRHFSA-N 1 2 495.488 2.393 50 5 JEBALO CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)O1 ZINC000036329184 569763507 /nfs/dbraw/zinc/76/35/07/569763507.db2.gz GTAUJYFRAAPZBF-NRFANRHFSA-N 1 2 495.488 2.393 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccccc3F)[C@@H]2C1)N1CCCC1 ZINC000247439539 570068099 /nfs/dbraw/zinc/06/80/99/570068099.db2.gz WUUPDQGEYFBMLW-URXFXBBRSA-N 1 2 495.555 2.336 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccccc3F)[C@@H]2C1)N1CCCC1 ZINC000247439539 570068106 /nfs/dbraw/zinc/06/81/06/570068106.db2.gz WUUPDQGEYFBMLW-URXFXBBRSA-N 1 2 495.555 2.336 50 5 JEBALO CCOC(=O)c1ccc(-n2c(C[NH+]3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000058995021 195386717 /nfs/dbraw/zinc/38/67/17/195386717.db2.gz ZAQPJACUOYWUOO-UHFFFAOYSA-N 1 2 479.493 2.168 50 5 JEBALO O=[N+]([O-])c1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1N1CCc2ccccc2C1 ZINC000025686099 556229537 /nfs/dbraw/zinc/22/95/37/556229537.db2.gz CNGJKAJQTNMWFY-UHFFFAOYSA-N 1 2 460.556 2.158 50 5 JEBALO CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)[NH+]1CCOCC1 ZINC000017854384 556269103 /nfs/dbraw/zinc/26/91/03/556269103.db2.gz YFNAGCGTKRBULS-UHFFFAOYSA-N 1 2 462.528 2.236 50 5 JEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCc3cnn(-c4ccccc4)c3)c([N+](=O)[O-])c2)CC1 ZINC000032891534 556524053 /nfs/dbraw/zinc/52/40/53/556524053.db2.gz HEEXXSNJSZJAGN-UHFFFAOYSA-N 1 2 470.555 2.371 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3cccs3)[C@H]2C1)N1CCCC1 ZINC000035894382 569722997 /nfs/dbraw/zinc/72/29/97/569722997.db2.gz JXQYAYUBGPSEIR-FYYLOGMGSA-N 1 2 497.621 2.301 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3cccs3)[C@H]2C1)N1CCCC1 ZINC000035894382 569722998 /nfs/dbraw/zinc/72/29/98/569722998.db2.gz JXQYAYUBGPSEIR-FYYLOGMGSA-N 1 2 497.621 2.301 50 5 JEBALO CCN(Cc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036386275 569774182 /nfs/dbraw/zinc/77/41/82/569774182.db2.gz DOZXIWSJWMVMBN-UHFFFAOYSA-N 1 2 476.555 2.329 50 5 JEBALO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CC(=O)NC(C)C)C[C@H]23)c1 ZINC000104917056 569847075 /nfs/dbraw/zinc/84/70/75/569847075.db2.gz LDIDJMDMRMGROP-JTHBVZDNSA-N 1 2 481.553 2.430 50 5 JEBALO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](CC(=O)NC(C)C)C[C@H]23)c1 ZINC000104917056 569847077 /nfs/dbraw/zinc/84/70/77/569847077.db2.gz LDIDJMDMRMGROP-JTHBVZDNSA-N 1 2 481.553 2.430 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccc3F)[C@@H]2C1)N1CCCC1 ZINC000169678544 569869144 /nfs/dbraw/zinc/86/91/44/569869144.db2.gz WUUPDQGEYFBMLW-QPPBQGQZSA-N 1 2 495.555 2.336 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccc3F)[C@@H]2C1)N1CCCC1 ZINC000169678544 569869145 /nfs/dbraw/zinc/86/91/45/569869145.db2.gz WUUPDQGEYFBMLW-QPPBQGQZSA-N 1 2 495.555 2.336 50 5 JEBALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3CCC[N@@H+]32)cc1 ZINC000248155744 570075594 /nfs/dbraw/zinc/07/55/94/570075594.db2.gz YXFPVVIKZVIGCR-DVWBAYGPSA-N 1 2 465.462 2.447 50 5 JEBALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3CCC[N@H+]32)cc1 ZINC000248155744 570075596 /nfs/dbraw/zinc/07/55/96/570075596.db2.gz YXFPVVIKZVIGCR-DVWBAYGPSA-N 1 2 465.462 2.447 50 5 JEBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000014943690 524391734 /nfs/dbraw/zinc/39/17/34/524391734.db2.gz POOGYTSAJYJEBF-XXBNENTESA-N 1 2 465.466 2.390 50 5 JEBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@@H]43)C2=O)cc1 ZINC000014943690 524391742 /nfs/dbraw/zinc/39/17/42/524391742.db2.gz POOGYTSAJYJEBF-XXBNENTESA-N 1 2 465.466 2.390 50 5 JEBALO O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCN(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033850326 569636135 /nfs/dbraw/zinc/63/61/35/569636135.db2.gz LGKWLDSACSTQFE-CBIKUMSCSA-N 1 2 479.493 2.490 50 5 JEBALO O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033850328 569636165 /nfs/dbraw/zinc/63/61/65/569636165.db2.gz LGKWLDSACSTQFE-JTAXDKCCSA-N 1 2 479.493 2.490 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1)N1CCCC1 ZINC000035870175 569718073 /nfs/dbraw/zinc/71/80/73/569718073.db2.gz AWHHFOOYSVOLGG-ILBGXUMGSA-N 1 2 491.592 2.239 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1)N1CCCC1 ZINC000035870175 569718075 /nfs/dbraw/zinc/71/80/75/569718075.db2.gz AWHHFOOYSVOLGG-ILBGXUMGSA-N 1 2 491.592 2.239 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@@H]2C1)N1CCCC1 ZINC000035894351 569722784 /nfs/dbraw/zinc/72/27/84/569722784.db2.gz CQZBABOFDAKUEV-GGAORHGYSA-N 1 2 469.586 2.329 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@@H]2C1)N1CCCC1 ZINC000035894351 569722785 /nfs/dbraw/zinc/72/27/85/569722785.db2.gz CQZBABOFDAKUEV-GGAORHGYSA-N 1 2 469.586 2.329 50 5 JEBALO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4cccc[nH+]4)C[C@H]23)C[C@H](C)O1 ZINC000035894599 569723070 /nfs/dbraw/zinc/72/30/70/569723070.db2.gz OLMXLUCELHSVKT-IMLKGASGSA-N 1 2 451.527 2.493 50 5 JEBALO O=C1c2ccccc2C(=O)N1C[C@H](O)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040051314 569815112 /nfs/dbraw/zinc/81/51/12/569815112.db2.gz BBMWTOOTIXKGOY-OAHLLOKOSA-N 1 2 478.427 2.393 50 5 JEBALO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CC(=O)NC(C)C)C[C@H]23)c1 ZINC000104917054 569847013 /nfs/dbraw/zinc/84/70/13/569847013.db2.gz LDIDJMDMRMGROP-FYYLOGMGSA-N 1 2 481.553 2.430 50 5 JEBALO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](CC(=O)NC(C)C)C[C@H]23)c1 ZINC000104917054 569847014 /nfs/dbraw/zinc/84/70/14/569847014.db2.gz LDIDJMDMRMGROP-FYYLOGMGSA-N 1 2 481.553 2.430 50 5 JEBALO CC(C)NC(=O)C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccc(F)c3)[C@H]2C1 ZINC000245330334 570066842 /nfs/dbraw/zinc/06/68/42/570066842.db2.gz XQNGHQRBWAXWQW-JTHBVZDNSA-N 1 2 483.544 2.238 50 5 JEBALO CC(C)NC(=O)C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccc(F)c3)[C@H]2C1 ZINC000245330334 570066843 /nfs/dbraw/zinc/06/68/43/570066843.db2.gz XQNGHQRBWAXWQW-JTHBVZDNSA-N 1 2 483.544 2.238 50 5 JEBALO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000021326097 195294533 /nfs/dbraw/zinc/29/45/33/195294533.db2.gz DCADAHDBLJALHA-UHFFFAOYSA-N 1 2 462.528 2.156 50 5 JEBALO CC(=O)N1CCc2cc(Nc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3[N+](=O)[O-])ccc21 ZINC000022803321 519632583 /nfs/dbraw/zinc/63/25/83/519632583.db2.gz RQHTYNNOFFGEMN-UHFFFAOYSA-N 1 2 459.528 2.184 50 5 JEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCCCCC4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000012515901 523915412 /nfs/dbraw/zinc/91/54/12/523915412.db2.gz HXNBPCPXWOSPEF-UHFFFAOYSA-N 1 2 493.630 2.150 50 5 JEBALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1OC ZINC000030535520 524030256 /nfs/dbraw/zinc/03/02/56/524030256.db2.gz HJYCAHWUHBGUJN-UHFFFAOYSA-N 1 2 486.525 2.085 50 5 JEBALO CSc1ccc(S(=O)(=O)NCC(=O)OCc2cn3cc(C)ccc3[nH+]2)cc1[N+](=O)[O-] ZINC000016664327 526051575 /nfs/dbraw/zinc/05/15/75/526051575.db2.gz PAWVWPRPPPYMEW-UHFFFAOYSA-N 1 2 450.498 2.295 50 5 JEBALO CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)O1 ZINC000020548607 555806703 /nfs/dbraw/zinc/80/67/03/555806703.db2.gz GTAUJYFRAAPZBF-OAQYLSRUSA-N 1 2 495.488 2.393 50 5 JEBALO CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)O1 ZINC000020548607 555806705 /nfs/dbraw/zinc/80/67/05/555806705.db2.gz GTAUJYFRAAPZBF-OAQYLSRUSA-N 1 2 495.488 2.393 50 5 JEBALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000022909166 555966943 /nfs/dbraw/zinc/96/69/43/555966943.db2.gz GDXOWGRSSHPVIC-UHFFFAOYSA-N 1 2 473.555 2.093 50 5 JEBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016000420 556104886 /nfs/dbraw/zinc/10/48/86/556104886.db2.gz VFSOXSCPZBQZCA-HZNUMKHLSA-N 1 2 466.425 2.174 50 5 JEBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016000420 556104889 /nfs/dbraw/zinc/10/48/89/556104889.db2.gz VFSOXSCPZBQZCA-HZNUMKHLSA-N 1 2 466.425 2.174 50 5 JEBALO COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3cccc(F)c3)CC2)cc1[N+](=O)[O-] ZINC000024898022 556162527 /nfs/dbraw/zinc/16/25/27/556162527.db2.gz UXNMHVNTYADYHN-UHFFFAOYSA-N 1 2 466.491 2.078 50 5 JEBALO O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016831357 556162738 /nfs/dbraw/zinc/16/27/38/556162738.db2.gz JXSHGIDMBWXKCW-IBGZPJMESA-N 1 2 454.483 2.473 50 5 JEBALO Cc1c(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000036380467 563127595 /nfs/dbraw/zinc/12/75/95/563127595.db2.gz PUPHDMNOAORYGQ-UHFFFAOYSA-N 1 2 450.499 2.153 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@H]2C1)N1CCCC1 ZINC000035894345 569722805 /nfs/dbraw/zinc/72/28/05/569722805.db2.gz CQZBABOFDAKUEV-JTHBVZDNSA-N 1 2 469.586 2.329 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@H]2C1)N1CCCC1 ZINC000035894345 569722806 /nfs/dbraw/zinc/72/28/06/569722806.db2.gz CQZBABOFDAKUEV-JTHBVZDNSA-N 1 2 469.586 2.329 50 5 JEBALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC ZINC000100057024 569752132 /nfs/dbraw/zinc/75/21/32/569752132.db2.gz LYZJEHLSONQPAH-FQEVSTJZSA-N 1 2 468.510 2.104 50 5 JEBALO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CC(=O)NC(C)C)C[C@@H]23)c1 ZINC000169677209 569868504 /nfs/dbraw/zinc/86/85/04/569868504.db2.gz LDIDJMDMRMGROP-GGAORHGYSA-N 1 2 481.553 2.430 50 5 JEBALO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](CC(=O)NC(C)C)C[C@@H]23)c1 ZINC000169677209 569868505 /nfs/dbraw/zinc/86/85/05/569868505.db2.gz LDIDJMDMRMGROP-GGAORHGYSA-N 1 2 481.553 2.430 50 5 JEBALO COc1ccc2c3nc(C(=O)N4CC[NH+](CCO)CC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000020759163 195217257 /nfs/dbraw/zinc/21/72/57/195217257.db2.gz KOMFJQKGJCVOGB-UHFFFAOYSA-N 1 2 486.528 2.359 50 5 biogenic JEBALO CCOc1ccc(NC(=O)c2cc3c(nc4ccccn4c3=O)n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000000704054 553763003 /nfs/dbraw/zinc/76/30/03/553763003.db2.gz XQXSDLIHYKRRGP-UHFFFAOYSA-N 1 2 488.548 2.112 50 5 JEBALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC ZINC000019832325 555506069 /nfs/dbraw/zinc/50/60/69/555506069.db2.gz LYZJEHLSONQPAH-HXUWFJFHSA-N 1 2 468.510 2.104 50 5 JEBALO CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(Cn4cc[nH+]c4)cc3)cc2[N+](=O)[O-])CC1 ZINC000032859981 556514264 /nfs/dbraw/zinc/51/42/64/556514264.db2.gz MQQSQHFVBUEXIX-UHFFFAOYSA-N 1 2 462.510 2.438 50 5 JEBALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286279 569683862 /nfs/dbraw/zinc/68/38/62/569683862.db2.gz UYIXVYIEIQHOSD-IBGZPJMESA-N 1 2 460.487 2.041 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@H]2C1)N1CCCC1 ZINC000035894385 569723062 /nfs/dbraw/zinc/72/30/62/569723062.db2.gz JXQYAYUBGPSEIR-JTHBVZDNSA-N 1 2 497.621 2.301 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@H]2C1)N1CCCC1 ZINC000035894385 569723063 /nfs/dbraw/zinc/72/30/63/569723063.db2.gz JXQYAYUBGPSEIR-JTHBVZDNSA-N 1 2 497.621 2.301 50 5 JEBALO Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1CCCn1cc[nH+]c1)c2=O ZINC000100831805 569771887 /nfs/dbraw/zinc/77/18/87/569771887.db2.gz RKFURWNPUPAKCH-UHFFFAOYSA-N 1 2 468.521 2.049 50 5 JEBALO O=C1c2ccccc2C(=O)N1C[C@@H](O)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040051315 569815122 /nfs/dbraw/zinc/81/51/22/569815122.db2.gz BBMWTOOTIXKGOY-HNNXBMFYSA-N 1 2 478.427 2.393 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@@H]2C1)N1CCCC1 ZINC000247384241 570067985 /nfs/dbraw/zinc/06/79/85/570067985.db2.gz JXQYAYUBGPSEIR-GMAHTHKFSA-N 1 2 497.621 2.301 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3cccs3)[C@@H]2C1)N1CCCC1 ZINC000247384241 570067987 /nfs/dbraw/zinc/06/79/87/570067987.db2.gz JXQYAYUBGPSEIR-GMAHTHKFSA-N 1 2 497.621 2.301 50 5 JEBALO O=C(NCC[NH+]1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000058168522 195370488 /nfs/dbraw/zinc/37/04/88/195370488.db2.gz UHVPLILGRZRPRM-UHFFFAOYSA-N 1 2 457.447 2.474 50 5 JEBALO CN(CCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC000032913366 556537805 /nfs/dbraw/zinc/53/78/05/556537805.db2.gz RYNGQNAJDLZURH-UHFFFAOYSA-N 1 2 471.580 2.200 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@H]2C1)N1CCCC1 ZINC000035894347 569722889 /nfs/dbraw/zinc/72/28/89/569722889.db2.gz CQZBABOFDAKUEV-FYYLOGMGSA-N 1 2 469.586 2.329 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@H]2C1)N1CCCC1 ZINC000035894347 569722890 /nfs/dbraw/zinc/72/28/90/569722890.db2.gz CQZBABOFDAKUEV-FYYLOGMGSA-N 1 2 469.586 2.329 50 5 JEBALO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894388 569723017 /nfs/dbraw/zinc/72/30/17/569723017.db2.gz QIPSZLNUNZUPKN-RBBKRZOGSA-N 1 2 457.575 2.042 50 5 JEBALO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894388 569723018 /nfs/dbraw/zinc/72/30/18/569723018.db2.gz QIPSZLNUNZUPKN-RBBKRZOGSA-N 1 2 457.575 2.042 50 5 JEBALO COc1cccc(CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])c1OC ZINC000036329831 569763499 /nfs/dbraw/zinc/76/34/99/569763499.db2.gz IPMYGAQMULMSOW-UHFFFAOYSA-N 1 2 464.544 2.185 50 5 JEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCN3CCCc4ccccc43)c([N+](=O)[O-])c2)CC1 ZINC000040155538 569820790 /nfs/dbraw/zinc/82/07/90/569820790.db2.gz XUVNNIJMMNVWOJ-UHFFFAOYSA-N 1 2 459.572 2.396 50 5 JEBALO Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000002696014 194163973 /nfs/dbraw/zinc/16/39/73/194163973.db2.gz DXSZENUIGCAFOY-IBGZPJMESA-N 1 2 486.576 2.260 50 5 JEBALO O=C(NCCCN1CCCC1=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036256409 527662727 /nfs/dbraw/zinc/66/27/27/527662727.db2.gz BWOJENWKNJJAPS-HSZRJFAPSA-N 1 2 485.585 2.040 50 5 JEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3nnc4[nH]c5ccccc5n43)c([N+](=O)[O-])c2)CC1 ZINC000022530154 555931526 /nfs/dbraw/zinc/93/15/26/555931526.db2.gz SZCUMLUNPKCTJZ-UHFFFAOYSA-N 1 2 473.540 2.206 50 5 JEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3Cn3cccn3)c([N+](=O)[O-])c2)CC1 ZINC000028620919 556337595 /nfs/dbraw/zinc/33/75/95/556337595.db2.gz AOQFNCIPLDJIBO-UHFFFAOYSA-N 1 2 470.555 2.388 50 5 JEBALO Cn1cc[nH+]c1[C@@H](NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1 ZINC000029769037 556357106 /nfs/dbraw/zinc/35/71/06/556357106.db2.gz WEMJRNIMWPUEPJ-SFHVURJKSA-N 1 2 453.842 2.484 50 5 JEBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248149588 570075420 /nfs/dbraw/zinc/07/54/20/570075420.db2.gz VFSOXSCPZBQZCA-LEWJJULVSA-N 1 2 466.425 2.174 50 5 JEBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248149588 570075421 /nfs/dbraw/zinc/07/54/21/570075421.db2.gz VFSOXSCPZBQZCA-LEWJJULVSA-N 1 2 466.425 2.174 50 5 JEBALO CCOc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000020766422 195221796 /nfs/dbraw/zinc/22/17/96/195221796.db2.gz RXCIXBBATMHDGH-UHFFFAOYSA-N 1 2 462.528 2.329 50 5 JEBALO O=C(NCCCN1CCCC1=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036256366 527663023 /nfs/dbraw/zinc/66/30/23/527663023.db2.gz DOIVFWFJPWRLCN-HSZRJFAPSA-N 1 2 485.585 2.040 50 5 JEBALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000009090303 554891202 /nfs/dbraw/zinc/89/12/02/554891202.db2.gz GCBSBUWOTPAJEM-UHFFFAOYSA-N 1 2 455.924 2.052 50 5 JEBALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1[nH]nc([N+](=O)[O-])c1Br ZINC000019832237 555506044 /nfs/dbraw/zinc/50/60/44/555506044.db2.gz SGHZPIBUJHICDN-UHFFFAOYSA-N 1 2 464.280 2.015 50 5 JEBALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000024664314 556144720 /nfs/dbraw/zinc/14/47/20/556144720.db2.gz XVXVIHBFWMHFRQ-UHFFFAOYSA-N 1 2 456.499 2.076 50 5 JEBALO O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016831359 556162680 /nfs/dbraw/zinc/16/26/80/556162680.db2.gz JXSHGIDMBWXKCW-LJQANCHMSA-N 1 2 454.483 2.473 50 5 JEBALO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCN(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033850327 569636101 /nfs/dbraw/zinc/63/61/01/569636101.db2.gz LGKWLDSACSTQFE-MCSXFCTQSA-N 1 2 479.493 2.490 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccccc3F)[C@H]2C1)N1CCCC1 ZINC000035870825 569718472 /nfs/dbraw/zinc/71/84/72/569718472.db2.gz 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COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000034704280 569649435 /nfs/dbraw/zinc/64/94/35/569649435.db2.gz YXFPVVIKZVIGCR-OTNPHJDUSA-N 1 2 465.462 2.447 50 5 JEBALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000034704280 569649436 /nfs/dbraw/zinc/64/94/36/569649436.db2.gz YXFPVVIKZVIGCR-OTNPHJDUSA-N 1 2 465.462 2.447 50 5 JEBALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286275 569683890 /nfs/dbraw/zinc/68/38/90/569683890.db2.gz KBQPSGKFNMTNMP-KXBFYZLASA-N 1 2 460.487 2.041 50 5 JEBALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286275 569683891 /nfs/dbraw/zinc/68/38/91/569683891.db2.gz KBQPSGKFNMTNMP-KXBFYZLASA-N 1 2 460.487 2.041 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@@H]2C1)N1CCCC1 ZINC000035894349 569722797 /nfs/dbraw/zinc/72/27/97/569722797.db2.gz CQZBABOFDAKUEV-GMAHTHKFSA-N 1 2 469.586 2.329 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@@H]2C1)N1CCCC1 ZINC000035894349 569722798 /nfs/dbraw/zinc/72/27/98/569722798.db2.gz CQZBABOFDAKUEV-GMAHTHKFSA-N 1 2 469.586 2.329 50 5 JEBALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000106615459 569854458 /nfs/dbraw/zinc/85/44/58/569854458.db2.gz KBQPSGKFNMTNMP-HNAYVOBHSA-N 1 2 460.487 2.041 50 5 JEBALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000106615459 569854459 /nfs/dbraw/zinc/85/44/59/569854459.db2.gz KBQPSGKFNMTNMP-HNAYVOBHSA-N 1 2 460.487 2.041 50 5 JEBALO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677233 569868510 /nfs/dbraw/zinc/86/85/10/569868510.db2.gz QIPSZLNUNZUPKN-UNMCSNQZSA-N 1 2 457.575 2.042 50 5 JEBALO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677233 569868511 /nfs/dbraw/zinc/86/85/11/569868511.db2.gz QIPSZLNUNZUPKN-UNMCSNQZSA-N 1 2 457.575 2.042 50 5 JEBALO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677232 569868533 /nfs/dbraw/zinc/86/85/33/569868533.db2.gz QIPSZLNUNZUPKN-IRLDBZIGSA-N 1 2 457.575 2.042 50 5 JEBALO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677232 569868534 /nfs/dbraw/zinc/86/85/34/569868534.db2.gz QIPSZLNUNZUPKN-IRLDBZIGSA-N 1 2 457.575 2.042 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@@H]2C1)N1CCCC1 ZINC000169678541 569869235 /nfs/dbraw/zinc/86/92/35/569869235.db2.gz AWHHFOOYSVOLGG-NOZRDPDXSA-N 1 2 491.592 2.239 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@@H]2C1)N1CCCC1 ZINC000169678541 569869236 /nfs/dbraw/zinc/86/92/36/569869236.db2.gz AWHHFOOYSVOLGG-NOZRDPDXSA-N 1 2 491.592 2.239 50 5 JEBALO CCOC(=O)c1ccc(-n2c(C[NH+]3CCC(O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000013574110 555512720 /nfs/dbraw/zinc/51/27/20/555512720.db2.gz YVXAVAPYLXRZNS-UHFFFAOYSA-N 1 2 452.467 2.427 50 5 JEBALO Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC[NH+]4CCOCC4)c3)CC2)cc1 ZINC000020058123 555621989 /nfs/dbraw/zinc/62/19/89/555621989.db2.gz LVCCNLVTWYMBGM-UHFFFAOYSA-N 1 2 489.598 2.158 50 5 JEBALO Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016742320 556156848 /nfs/dbraw/zinc/15/68/48/556156848.db2.gz IMIPSDRGKCXAPE-IBGZPJMESA-N 1 2 486.576 2.260 50 5 JEBALO Cn1cc[nH+]c1[C@H](NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1 ZINC000029769038 556357340 /nfs/dbraw/zinc/35/73/40/556357340.db2.gz WEMJRNIMWPUEPJ-GOSISDBHSA-N 1 2 453.842 2.484 50 5 JEBALO O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C1 ZINC000034797198 569660941 /nfs/dbraw/zinc/66/09/41/569660941.db2.gz SKJVHPLYPLMJMT-UHFFFAOYSA-N 1 2 488.548 2.403 50 5 JEBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccc3F)[C@H]2C1)N1CCCC1 ZINC000035870823 569718502 /nfs/dbraw/zinc/71/85/02/569718502.db2.gz WUUPDQGEYFBMLW-ZJSXRUAMSA-N 1 2 495.555 2.336 50 5 JEBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccc3F)[C@H]2C1)N1CCCC1 ZINC000035870823 569718504 /nfs/dbraw/zinc/71/85/04/569718504.db2.gz WUUPDQGEYFBMLW-ZJSXRUAMSA-N 1 2 495.555 2.336 50 5 JEBALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000248155746 570075677 /nfs/dbraw/zinc/07/56/77/570075677.db2.gz YXFPVVIKZVIGCR-RCOXNQKVSA-N 1 2 465.462 2.447 50 5 JEBALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000248155746 570075678 /nfs/dbraw/zinc/07/56/78/570075678.db2.gz YXFPVVIKZVIGCR-RCOXNQKVSA-N 1 2 465.462 2.447 50 5 JEBALO