smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)c(C)c1 ZINC000014278549 555788903 /nfs/dbraw/zinc/78/89/03/555788903.db2.gz RIIVKNCNQJVHIR-UHFFFAOYSA-N 1 2 488.548 4.809 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccccc1Cl)[C@H]1CCC[N@@H+]12 ZINC000408563277 570202209 /nfs/dbraw/zinc/20/22/09/570202209.db2.gz AEPQMIHRTVIBJM-AWTIUKJOSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccccc1Cl)[C@H]1CCC[N@H+]12 ZINC000408563277 570202210 /nfs/dbraw/zinc/20/22/10/570202210.db2.gz AEPQMIHRTVIBJM-AWTIUKJOSA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565063 570203072 /nfs/dbraw/zinc/20/30/72/570203072.db2.gz BBXQOMLGFFBASJ-BPWSHVDZSA-N 1 2 479.536 4.987 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565063 570203073 /nfs/dbraw/zinc/20/30/73/570203073.db2.gz BBXQOMLGFFBASJ-BPWSHVDZSA-N 1 2 479.536 4.987 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569312 570204392 /nfs/dbraw/zinc/20/43/92/570204392.db2.gz VOHFGNQXTJYXBK-VIQOPKQKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569312 570204393 /nfs/dbraw/zinc/20/43/93/570204393.db2.gz VOHFGNQXTJYXBK-VIQOPKQKSA-N 1 2 481.911 4.626 40 5 JJBBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020970310 195257584 /nfs/dbraw/zinc/25/75/84/195257584.db2.gz IAADNGBGOUXMII-HSZRJFAPSA-N 1 2 455.474 4.881 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[N@@H+]12 ZINC000408563286 570202237 /nfs/dbraw/zinc/20/22/37/570202237.db2.gz AEPQMIHRTVIBJM-UQBYDPJISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[N@H+]12 ZINC000408563286 570202239 /nfs/dbraw/zinc/20/22/39/570202239.db2.gz AEPQMIHRTVIBJM-UQBYDPJISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564374 570202564 /nfs/dbraw/zinc/20/25/64/570202564.db2.gz CLKLCHOHEMWBNJ-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564374 570202565 /nfs/dbraw/zinc/20/25/65/570202565.db2.gz CLKLCHOHEMWBNJ-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564374 570202566 /nfs/dbraw/zinc/20/25/66/570202566.db2.gz CLKLCHOHEMWBNJ-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564374 570202567 /nfs/dbraw/zinc/20/25/67/570202567.db2.gz CLKLCHOHEMWBNJ-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(C)cc1 ZINC000408565376 570203365 /nfs/dbraw/zinc/20/33/65/570203365.db2.gz KAMVDAGBUQBGQL-INLHRRLZSA-N 1 2 487.556 4.541 40 5 JJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(C)cc1 ZINC000408565376 570203367 /nfs/dbraw/zinc/20/33/67/570203367.db2.gz KAMVDAGBUQBGQL-INLHRRLZSA-N 1 2 487.556 4.541 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408569354 570204357 /nfs/dbraw/zinc/20/43/57/570204357.db2.gz VUVACKKCPDPJNG-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408569354 570204358 /nfs/dbraw/zinc/20/43/58/570204358.db2.gz VUVACKKCPDPJNG-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408569354 570204359 /nfs/dbraw/zinc/20/43/59/570204359.db2.gz VUVACKKCPDPJNG-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408569354 570204360 /nfs/dbraw/zinc/20/43/60/570204360.db2.gz VUVACKKCPDPJNG-FCRYVSRXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCC3)n2)c1 ZINC000329070652 570183812 /nfs/dbraw/zinc/18/38/12/570183812.db2.gz ZIWZVPLEXOMPMJ-UHFFFAOYSA-N 1 2 473.455 4.761 40 5 JJBBLO CC[C@H](C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329070632 570183907 /nfs/dbraw/zinc/18/39/07/570183907.db2.gz ZIMZKMPLIUZIOR-AWEZNQCLSA-N 1 2 461.444 4.617 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccccc1Cl)[C@H]1CCC[N@@H+]12 ZINC000408563290 570202226 /nfs/dbraw/zinc/20/22/26/570202226.db2.gz AEPQMIHRTVIBJM-YUHKXCSQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccccc1Cl)[C@H]1CCC[N@H+]12 ZINC000408563290 570202227 /nfs/dbraw/zinc/20/22/27/570202227.db2.gz AEPQMIHRTVIBJM-YUHKXCSQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408569355 570204433 /nfs/dbraw/zinc/20/44/33/570204433.db2.gz VUVACKKCPDPJNG-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408569355 570204434 /nfs/dbraw/zinc/20/44/34/570204434.db2.gz VUVACKKCPDPJNG-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408569355 570204435 /nfs/dbraw/zinc/20/44/35/570204435.db2.gz VUVACKKCPDPJNG-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408569355 570204436 /nfs/dbraw/zinc/20/44/36/570204436.db2.gz VUVACKKCPDPJNG-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000009411177 555178510 /nfs/dbraw/zinc/17/85/10/555178510.db2.gz BQRZUJOAIBJIQW-NOEGTZNFSA-N 1 2 493.519 4.550 40 5 JJBBLO C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000009411177 555178512 /nfs/dbraw/zinc/17/85/12/555178512.db2.gz BQRZUJOAIBJIQW-NOEGTZNFSA-N 1 2 493.519 4.550 40 5 JJBBLO C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000009411178 555178517 /nfs/dbraw/zinc/17/85/17/555178517.db2.gz BQRZUJOAIBJIQW-GUAXBCJGSA-N 1 2 493.519 4.550 40 5 JJBBLO C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000009411178 555178520 /nfs/dbraw/zinc/17/85/20/555178520.db2.gz BQRZUJOAIBJIQW-GUAXBCJGSA-N 1 2 493.519 4.550 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408569759 570204497 /nfs/dbraw/zinc/20/44/97/570204497.db2.gz XTOLVERTUVVGGT-AWTIUKJOSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408569759 570204498 /nfs/dbraw/zinc/20/44/98/570204498.db2.gz XTOLVERTUVVGGT-AWTIUKJOSA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571149 570204705 /nfs/dbraw/zinc/20/47/05/570204705.db2.gz NWLHCAKHFIWDBA-RTFLAGNKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571149 570204706 /nfs/dbraw/zinc/20/47/06/570204706.db2.gz NWLHCAKHFIWDBA-RTFLAGNKSA-N 1 2 481.911 4.626 40 5 JJBBLO COc1cc(C(=O)Nc2c[nH+]c(C)n2-c2nc(-c3ccc(C)cc3)cs2)c([N+](=O)[O-])cc1OC ZINC000041124344 522164080 /nfs/dbraw/zinc/16/40/80/522164080.db2.gz DWEZOHWJXUOWJF-UHFFFAOYSA-N 1 2 479.518 4.790 40 5 JJBBLO C=C1[NH+]=C(SC)N[C@@H](c2cc(OCC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1C(=O)OCC ZINC000408732769 570029645 /nfs/dbraw/zinc/02/96/45/570029645.db2.gz YOXBWYRLKGKZGG-QFIPXVFZSA-N 1 2 485.562 4.773 40 5 JJBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000261365495 570169093 /nfs/dbraw/zinc/16/90/93/570169093.db2.gz SSPONULGTDJFLR-NRFANRHFSA-O 1 2 486.961 4.504 40 5 JJBBLO CC[C@H](C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329033330 570182534 /nfs/dbraw/zinc/18/25/34/570182534.db2.gz QTQZQLSLPPLRLM-AWEZNQCLSA-N 1 2 461.444 4.617 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4(C(=O)Nc5ccccc54)[N@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568273 570204274 /nfs/dbraw/zinc/20/42/74/570204274.db2.gz SWZFHOQVBVDZBF-QALYSUAOSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4(C(=O)Nc5ccccc54)[N@@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568273 570204275 /nfs/dbraw/zinc/20/42/75/570204275.db2.gz SWZFHOQVBVDZBF-QALYSUAOSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@]4(C(=O)Nc5ccccc54)[N@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568273 570204276 /nfs/dbraw/zinc/20/42/76/570204276.db2.gz SWZFHOQVBVDZBF-QALYSUAOSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@]4(C(=O)Nc5ccccc54)[N@@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568273 570204277 /nfs/dbraw/zinc/20/42/77/570204277.db2.gz SWZFHOQVBVDZBF-QALYSUAOSA-N 1 2 469.541 4.629 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569309 570204425 /nfs/dbraw/zinc/20/44/25/570204425.db2.gz VOHFGNQXTJYXBK-RHLLLVCUSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569309 570204426 /nfs/dbraw/zinc/20/44/26/570204426.db2.gz VOHFGNQXTJYXBK-RHLLLVCUSA-N 1 2 481.911 4.626 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408569762 570204507 /nfs/dbraw/zinc/20/45/07/570204507.db2.gz XTOLVERTUVVGGT-TUPPOGIXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408569762 570204508 /nfs/dbraw/zinc/20/45/08/570204508.db2.gz XTOLVERTUVVGGT-TUPPOGIXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564377 570202653 /nfs/dbraw/zinc/20/26/53/570202653.db2.gz CLKLCHOHEMWBNJ-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408564377 570202655 /nfs/dbraw/zinc/20/26/55/570202655.db2.gz CLKLCHOHEMWBNJ-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564377 570202657 /nfs/dbraw/zinc/20/26/57/570202657.db2.gz CLKLCHOHEMWBNJ-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408564377 570202659 /nfs/dbraw/zinc/20/26/59/570202659.db2.gz CLKLCHOHEMWBNJ-RAKSCHNQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564370 570202686 /nfs/dbraw/zinc/20/26/86/570202686.db2.gz CLKLCHOHEMWBNJ-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408564370 570202687 /nfs/dbraw/zinc/20/26/87/570202687.db2.gz CLKLCHOHEMWBNJ-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564370 570202688 /nfs/dbraw/zinc/20/26/88/570202688.db2.gz CLKLCHOHEMWBNJ-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408564370 570202689 /nfs/dbraw/zinc/20/26/89/570202689.db2.gz CLKLCHOHEMWBNJ-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(C)cc1 ZINC000408565379 570203378 /nfs/dbraw/zinc/20/33/78/570203378.db2.gz KAMVDAGBUQBGQL-ZYEPOGDBSA-N 1 2 487.556 4.541 40 5 JJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 ZINC000408565379 570203379 /nfs/dbraw/zinc/20/33/79/570203379.db2.gz KAMVDAGBUQBGQL-ZYEPOGDBSA-N 1 2 487.556 4.541 40 5 JJBBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000261365496 570169095 /nfs/dbraw/zinc/16/90/95/570169095.db2.gz SSPONULGTDJFLR-OAQYLSRUSA-O 1 2 486.961 4.504 40 5 JJBBLO CC[C@@H](C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328978801 570180367 /nfs/dbraw/zinc/18/03/67/570180367.db2.gz GBKYPJOSVKEPDW-CQSZACIVSA-N 1 2 461.444 4.617 40 5 JJBBLO CC[C@@H](C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329033332 570182432 /nfs/dbraw/zinc/18/24/32/570182432.db2.gz QTQZQLSLPPLRLM-CQSZACIVSA-N 1 2 461.444 4.617 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566091 570203601 /nfs/dbraw/zinc/20/36/01/570203601.db2.gz MTJYGINMOFYIKJ-XUCOSSOOSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566091 570203603 /nfs/dbraw/zinc/20/36/03/570203603.db2.gz MTJYGINMOFYIKJ-XUCOSSOOSA-N 1 2 481.911 4.626 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4(C(=O)Nc5ccccc54)[N@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568276 570204292 /nfs/dbraw/zinc/20/42/92/570204292.db2.gz SWZFHOQVBVDZBF-RVUATISTSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4(C(=O)Nc5ccccc54)[N@@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568276 570204293 /nfs/dbraw/zinc/20/42/93/570204293.db2.gz SWZFHOQVBVDZBF-RVUATISTSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 ZINC000408568276 570204294 /nfs/dbraw/zinc/20/42/94/570204294.db2.gz SWZFHOQVBVDZBF-RVUATISTSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 ZINC000408568276 570204295 /nfs/dbraw/zinc/20/42/95/570204295.db2.gz SWZFHOQVBVDZBF-RVUATISTSA-N 1 2 469.541 4.629 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571151 570204661 /nfs/dbraw/zinc/20/46/61/570204661.db2.gz NWLHCAKHFIWDBA-XUCOSSOOSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571151 570204662 /nfs/dbraw/zinc/20/46/62/570204662.db2.gz NWLHCAKHFIWDBA-XUCOSSOOSA-N 1 2 481.911 4.626 40 5 JJBBLO N=c1nc(Sc2ccc([C@@H](Nc3cccc[nH+]3)n3nnc4ccccc43)cc2[N+](=O)[O-])ss1 ZINC000059488708 569605618 /nfs/dbraw/zinc/60/56/18/569605618.db2.gz BHTSEBGOUIPLBW-SFHVURJKSA-N 1 2 494.587 4.542 40 5 JJBBLO CC[C@H](C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328978800 570180388 /nfs/dbraw/zinc/18/03/88/570180388.db2.gz GBKYPJOSVKEPDW-AWEZNQCLSA-N 1 2 461.444 4.617 40 5 JJBBLO O=[N+]([O-])c1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000329051952 570183143 /nfs/dbraw/zinc/18/31/43/570183143.db2.gz VANNLFYAIJPBFL-UHFFFAOYSA-N 1 2 473.455 4.761 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408569352 570204386 /nfs/dbraw/zinc/20/43/86/570204386.db2.gz VUVACKKCPDPJNG-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408569352 570204387 /nfs/dbraw/zinc/20/43/87/570204387.db2.gz VUVACKKCPDPJNG-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408569352 570204388 /nfs/dbraw/zinc/20/43/88/570204388.db2.gz VUVACKKCPDPJNG-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CCC[N@H+]12 ZINC000408569352 570204389 /nfs/dbraw/zinc/20/43/89/570204389.db2.gz VUVACKKCPDPJNG-BGBNXGLDSA-N 1 2 489.959 4.974 40 5 JJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)c(C)c1 ZINC000014278546 555788911 /nfs/dbraw/zinc/78/89/11/555788911.db2.gz FEPAIRITWXZUSC-UHFFFAOYSA-N 1 2 488.548 4.809 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566086 570203579 /nfs/dbraw/zinc/20/35/79/570203579.db2.gz MTJYGINMOFYIKJ-VIQOPKQKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566086 570203581 /nfs/dbraw/zinc/20/35/81/570203581.db2.gz MTJYGINMOFYIKJ-VIQOPKQKSA-N 1 2 481.911 4.626 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4(C(=O)Nc5ccccc54)[N@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568269 570204254 /nfs/dbraw/zinc/20/42/54/570204254.db2.gz SWZFHOQVBVDZBF-NLFSJDMNSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4(C(=O)Nc5ccccc54)[N@@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568269 570204255 /nfs/dbraw/zinc/20/42/55/570204255.db2.gz SWZFHOQVBVDZBF-NLFSJDMNSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@@]4(C(=O)Nc5ccccc54)[N@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568269 570204256 /nfs/dbraw/zinc/20/42/56/570204256.db2.gz SWZFHOQVBVDZBF-NLFSJDMNSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@@]4(C(=O)Nc5ccccc54)[N@@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568269 570204257 /nfs/dbraw/zinc/20/42/57/570204257.db2.gz SWZFHOQVBVDZBF-NLFSJDMNSA-N 1 2 469.541 4.629 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569314 570204375 /nfs/dbraw/zinc/20/43/75/570204375.db2.gz VOHFGNQXTJYXBK-XUCOSSOOSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569314 570204376 /nfs/dbraw/zinc/20/43/76/570204376.db2.gz VOHFGNQXTJYXBK-XUCOSSOOSA-N 1 2 481.911 4.626 40 5 JJBBLO O=C(/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408573382 570205188 /nfs/dbraw/zinc/20/51/88/570205188.db2.gz DFWDNXHTWOPDMS-GTVROCOZSA-N 1 2 453.542 4.993 40 5 JJBBLO COc1ccc(NS(=O)(=O)c2ccc(NCc3c4ccccc4[nH+]c4ccccc43)cc2)nn1 ZINC000005464570 524692635 /nfs/dbraw/zinc/69/26/35/524692635.db2.gz KVWANGRNPHZGOZ-UHFFFAOYSA-N 1 2 471.542 4.600 40 5 JJBBLO N=c1nc(Sc2ccc([C@H](Nc3cccc[nH+]3)n3nnc4ccccc43)cc2[N+](=O)[O-])ss1 ZINC000059488709 569605661 /nfs/dbraw/zinc/60/56/61/569605661.db2.gz BHTSEBGOUIPLBW-GOSISDBHSA-N 1 2 494.587 4.542 40 5 JJBBLO COC(=O)c1c(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)sc2c1CC[N@H+](C)C2 ZINC000408573350 570205173 /nfs/dbraw/zinc/20/51/73/570205173.db2.gz CCPSGNHILFWPKK-XSFVSMFZSA-N 1 2 477.542 4.610 40 5 JJBBLO COC(=O)c1c(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)sc2c1CC[N@@H+](C)C2 ZINC000408573350 570205174 /nfs/dbraw/zinc/20/51/74/570205174.db2.gz CCPSGNHILFWPKK-XSFVSMFZSA-N 1 2 477.542 4.610 40 5 JJBBLO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000006446864 554541241 /nfs/dbraw/zinc/54/12/41/554541241.db2.gz LSOFYZDFHLQYNE-UHFFFAOYSA-N 1 2 499.556 4.568 40 5 JJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000022710431 555945768 /nfs/dbraw/zinc/94/57/68/555945768.db2.gz GLDXYKKSWOIMRU-UHFFFAOYSA-N 1 2 474.521 4.501 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565061 570203028 /nfs/dbraw/zinc/20/30/28/570203028.db2.gz BBXQOMLGFFBASJ-APPWNINVSA-N 1 2 479.536 4.987 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565061 570203029 /nfs/dbraw/zinc/20/30/29/570203029.db2.gz BBXQOMLGFFBASJ-APPWNINVSA-N 1 2 479.536 4.987 40 5 JJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(C)cc1 ZINC000408565377 570203384 /nfs/dbraw/zinc/20/33/84/570203384.db2.gz KAMVDAGBUQBGQL-JXRAHNLSSA-N 1 2 487.556 4.541 40 5 JJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(C)cc1 ZINC000408565377 570203385 /nfs/dbraw/zinc/20/33/85/570203385.db2.gz KAMVDAGBUQBGQL-JXRAHNLSSA-N 1 2 487.556 4.541 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4(C(=O)Nc5ccccc54)[N@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568280 570204239 /nfs/dbraw/zinc/20/42/39/570204239.db2.gz SWZFHOQVBVDZBF-WLBXEJSFSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4(C(=O)Nc5ccccc54)[N@@H+]4CCC[C@@H]34)cc2)cc1 ZINC000408568280 570204240 /nfs/dbraw/zinc/20/42/40/570204240.db2.gz SWZFHOQVBVDZBF-WLBXEJSFSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 ZINC000408568280 570204241 /nfs/dbraw/zinc/20/42/41/570204241.db2.gz SWZFHOQVBVDZBF-WLBXEJSFSA-N 1 2 469.541 4.629 40 5 JJBBLO Cc1ccc(COc2ccc([C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 ZINC000408568280 570204242 /nfs/dbraw/zinc/20/42/42/570204242.db2.gz SWZFHOQVBVDZBF-WLBXEJSFSA-N 1 2 469.541 4.629 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408569764 570204490 /nfs/dbraw/zinc/20/44/90/570204490.db2.gz XTOLVERTUVVGGT-UQBYDPJISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408569764 570204491 /nfs/dbraw/zinc/20/44/91/570204491.db2.gz XTOLVERTUVVGGT-UQBYDPJISA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571148 570204654 /nfs/dbraw/zinc/20/46/54/570204654.db2.gz NWLHCAKHFIWDBA-RHLLLVCUSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571148 570204655 /nfs/dbraw/zinc/20/46/55/570204655.db2.gz NWLHCAKHFIWDBA-RHLLLVCUSA-N 1 2 481.911 4.626 40 5 JJBBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020970314 195257785 /nfs/dbraw/zinc/25/77/85/195257785.db2.gz IAADNGBGOUXMII-QHCPKHFHSA-N 1 2 455.474 4.881 40 5 JJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(C)cc1 ZINC000408565378 570203382 /nfs/dbraw/zinc/20/33/82/570203382.db2.gz KAMVDAGBUQBGQL-KPUKOFIMSA-N 1 2 487.556 4.541 40 5 JJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 ZINC000408565378 570203383 /nfs/dbraw/zinc/20/33/83/570203383.db2.gz KAMVDAGBUQBGQL-KPUKOFIMSA-N 1 2 487.556 4.541 40 5 JJBBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020970306 195257670 /nfs/dbraw/zinc/25/76/70/195257670.db2.gz RLDZSOCNFOQVNV-QHCPKHFHSA-N 1 2 455.474 4.881 40 5 JJBBLO O=C(OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccc2ccccc21 ZINC000055398859 569591786 /nfs/dbraw/zinc/59/17/86/569591786.db2.gz GHHQUFWWJHZDAI-UHFFFAOYSA-N 1 2 473.451 4.746 40 5 JJBBLO C=C1[NH+]=C(SC)N[C@H](c2cc(OCC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1C(=O)OCC ZINC000408732768 570029628 /nfs/dbraw/zinc/02/96/28/570029628.db2.gz YOXBWYRLKGKZGG-JOCHJYFZSA-N 1 2 485.562 4.773 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[N@@H+]12 ZINC000408563284 570202254 /nfs/dbraw/zinc/20/22/54/570202254.db2.gz AEPQMIHRTVIBJM-TUPPOGIXSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[N@H+]12 ZINC000408563284 570202255 /nfs/dbraw/zinc/20/22/55/570202255.db2.gz AEPQMIHRTVIBJM-TUPPOGIXSA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565065 570203034 /nfs/dbraw/zinc/20/30/34/570203034.db2.gz BBXQOMLGFFBASJ-CMQCACGMSA-N 1 2 479.536 4.987 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565065 570203035 /nfs/dbraw/zinc/20/30/35/570203035.db2.gz BBXQOMLGFFBASJ-CMQCACGMSA-N 1 2 479.536 4.987 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566081 570203535 /nfs/dbraw/zinc/20/35/35/570203535.db2.gz MTJYGINMOFYIKJ-RHLLLVCUSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566081 570203537 /nfs/dbraw/zinc/20/35/37/570203537.db2.gz MTJYGINMOFYIKJ-RHLLLVCUSA-N 1 2 481.911 4.626 40 5 JJBBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020970302 195257733 /nfs/dbraw/zinc/25/77/33/195257733.db2.gz RLDZSOCNFOQVNV-HSZRJFAPSA-N 1 2 455.474 4.881 40 5 JJBBLO C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035844197 569715030 /nfs/dbraw/zinc/71/50/30/569715030.db2.gz BQRZUJOAIBJIQW-UTZZIKNXSA-N 1 2 493.519 4.550 40 5 JJBBLO C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035844197 569715031 /nfs/dbraw/zinc/71/50/31/569715031.db2.gz BQRZUJOAIBJIQW-UTZZIKNXSA-N 1 2 493.519 4.550 40 5 JJBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC2CCCC2)n1 ZINC000328974773 570180071 /nfs/dbraw/zinc/18/00/71/570180071.db2.gz FGNUDJRIDLIGEI-UHFFFAOYSA-N 1 2 473.455 4.761 40 5 JJBBLO CC[C@@H](C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329070633 570183861 /nfs/dbraw/zinc/18/38/61/570183861.db2.gz ZIMZKMPLIUZIOR-CQSZACIVSA-N 1 2 461.444 4.617 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566084 570203655 /nfs/dbraw/zinc/20/36/55/570203655.db2.gz MTJYGINMOFYIKJ-RTFLAGNKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000408566084 570203656 /nfs/dbraw/zinc/20/36/56/570203656.db2.gz MTJYGINMOFYIKJ-RTFLAGNKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569310 570204383 /nfs/dbraw/zinc/20/43/83/570204383.db2.gz VOHFGNQXTJYXBK-RTFLAGNKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408569310 570204384 /nfs/dbraw/zinc/20/43/84/570204384.db2.gz VOHFGNQXTJYXBK-RTFLAGNKSA-N 1 2 481.911 4.626 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408569353 570204421 /nfs/dbraw/zinc/20/44/21/570204421.db2.gz VUVACKKCPDPJNG-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408569353 570204422 /nfs/dbraw/zinc/20/44/22/570204422.db2.gz VUVACKKCPDPJNG-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408569353 570204423 /nfs/dbraw/zinc/20/44/23/570204423.db2.gz VUVACKKCPDPJNG-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408569353 570204424 /nfs/dbraw/zinc/20/44/24/570204424.db2.gz VUVACKKCPDPJNG-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571150 570204707 /nfs/dbraw/zinc/20/47/07/570204707.db2.gz NWLHCAKHFIWDBA-VIQOPKQKSA-N 1 2 481.911 4.626 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408571150 570204708 /nfs/dbraw/zinc/20/47/08/570204708.db2.gz NWLHCAKHFIWDBA-VIQOPKQKSA-N 1 2 481.911 4.626 40 5 JJBBLO O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020759145 195217390 /nfs/dbraw/zinc/21/73/90/195217390.db2.gz XXLOEJMZMJNTIB-UHFFFAOYSA-N 1 2 472.548 4.550 40 5 biogenic JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564373 570202627 /nfs/dbraw/zinc/20/26/27/570202627.db2.gz CLKLCHOHEMWBNJ-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564373 570202629 /nfs/dbraw/zinc/20/26/29/570202629.db2.gz CLKLCHOHEMWBNJ-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564373 570202631 /nfs/dbraw/zinc/20/26/31/570202631.db2.gz CLKLCHOHEMWBNJ-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564373 570202633 /nfs/dbraw/zinc/20/26/33/570202633.db2.gz CLKLCHOHEMWBNJ-CLPFNFTISA-N 1 2 489.959 4.974 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565067 570203005 /nfs/dbraw/zinc/20/30/05/570203005.db2.gz BBXQOMLGFFBASJ-VWENNTDVSA-N 1 2 479.536 4.987 40 5 JJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000408565067 570203007 /nfs/dbraw/zinc/20/30/07/570203007.db2.gz BBXQOMLGFFBASJ-VWENNTDVSA-N 1 2 479.536 4.987 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[N@@H+]12 ZINC000408569765 570204478 /nfs/dbraw/zinc/20/44/78/570204478.db2.gz XTOLVERTUVVGGT-YUHKXCSQSA-N 1 2 489.959 4.974 40 5 JJBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[N@H+]12 ZINC000408569765 570204479 /nfs/dbraw/zinc/20/44/79/570204479.db2.gz XTOLVERTUVVGGT-YUHKXCSQSA-N 1 2 489.959 4.974 40 5 JJBBLO