smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)[N-]c2nc3ccc([N+](=O)[O-])cc3nc2Nc2cc(C)ccc2C)cc1 ZINC000001078728 194019654 /nfs/dbraw/zinc/01/96/54/194019654.db2.gz FBVARRFIBFKCMK-UHFFFAOYSA-N -1 0 463.519 5.008 50 5 JKBARM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc21 ZINC000003877736 194366146 /nfs/dbraw/zinc/36/61/46/194366146.db2.gz KQTBMSJGNVTHJL-UHFFFAOYSA-N -1 0 458.879 5.459 50 5 JKBARM COc1ccc(S(=O)(=O)[N-]c2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)cc1[N+](=O)[O-] ZINC000004013120 194369583 /nfs/dbraw/zinc/36/95/83/194369583.db2.gz BAORETIHGXPNLH-UHFFFAOYSA-N -1 0 498.513 5.177 50 5 JKBARM CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc21 ZINC000004130716 521401887 /nfs/dbraw/zinc/40/18/87/521401887.db2.gz AKNQSZXHRNWJQH-UHFFFAOYSA-N -1 0 488.905 5.434 50 5 JKBARM CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc21 ZINC000004149950 521402058 /nfs/dbraw/zinc/40/20/58/521402058.db2.gz XNDDSPLILHZHKS-UHFFFAOYSA-N -1 0 468.487 5.089 50 5 JKBARM CN(c1ccccc1)c1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000008687864 523650471 /nfs/dbraw/zinc/65/04/71/523650471.db2.gz XQILZURWAUDZSB-OBGWFSINSA-N -1 0 459.527 6.378 50 5 JKBARM CN1c2ccccc2C(C)(C)[C@]12Cc1cc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc1O2 ZINC000012523918 524035481 /nfs/dbraw/zinc/03/54/81/524035481.db2.gz JTDKSVVSQVXQLR-XMMPIXPASA-N -1 0 499.976 5.108 50 5 JKBARM Cc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1C ZINC000016778357 525329304 /nfs/dbraw/zinc/32/93/04/525329304.db2.gz YGWUHUGHLITNKM-UHFFFAOYSA-N -1 0 463.519 5.008 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2cc3c(oc4c3C(=O)CC(C)(C)C4)c3ccccc23)cc1[N+](=O)[O-] ZINC000004149968 525594948 /nfs/dbraw/zinc/59/49/48/525594948.db2.gz WKKKGJUCLKKDOW-UHFFFAOYSA-N -1 0 478.526 5.759 50 5 JKBARM Cc1sc([N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C(=O)c1ccc(-c2ccccc2)cc1 ZINC000004531441 526884470 /nfs/dbraw/zinc/88/44/70/526884470.db2.gz BSVPWUNMLKDUAU-UHFFFAOYSA-N -1 0 460.471 5.910 50 5 JKBARM O=C([O-])CC/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1nc2ccccc2s1 ZINC000014359111 527567606 /nfs/dbraw/zinc/56/76/06/527567606.db2.gz GCVWNONISVAAKI-ACCUITESSA-N -1 0 499.342 6.632 50 5 JKBARM O=C([O-])c1cc2oc3ccccc3c3ccccc3oc2cc1C(=O)Nc1ccccc1Cl ZINC000002253791 554117182 /nfs/dbraw/zinc/11/71/82/554117182.db2.gz NOCCOQGYYGKIGR-UHFFFAOYSA-N -1 0 457.869 7.061 50 5 JKBARM O=C([O-])[C@@H](Cc1c2ccccc2cc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002389727 554179117 /nfs/dbraw/zinc/17/91/17/554179117.db2.gz OGLRHZZGDZRSHK-SSEXGKCCSA-N -1 0 487.555 6.527 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000006172294 554514384 /nfs/dbraw/zinc/51/43/84/554514384.db2.gz HNPQWHYNZGPHKG-UHFFFAOYSA-N -1 0 483.937 5.353 50 5 JKBARM CC1(C)Cc2oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3Br)c2C(=O)C1 ZINC000008871942 554768148 /nfs/dbraw/zinc/76/81/48/554768148.db2.gz PNZXQPWVNQZWHA-UHFFFAOYSA-N -1 0 493.335 5.059 50 5 JKBARM CCCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc21 ZINC000008974115 554845603 /nfs/dbraw/zinc/84/56/03/554845603.db2.gz GOILUBINADBFPK-UHFFFAOYSA-N -1 0 496.541 5.950 50 5 JKBARM CCOc1ccc(-n2c3nc(SCC(=O)[O-])n4c5ccccc5nc4c3sc2=S)cc1 ZINC000009474071 555256308 /nfs/dbraw/zinc/25/63/08/555256308.db2.gz NXDZATOTUOJMLW-UHFFFAOYSA-N -1 0 468.585 5.193 50 5 JKBARM Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000013739233 555606682 /nfs/dbraw/zinc/60/66/82/555606682.db2.gz ZGNNWMBGVUHEDE-LJQANCHMSA-N -1 0 476.432 5.939 50 5 JKBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccccc2Cl)ccc1Cl ZINC000012659820 556100483 /nfs/dbraw/zinc/10/04/83/556100483.db2.gz QJIKVBHZHOGCBN-UHFFFAOYSA-N -1 0 490.328 5.389 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)[C@H]1CCC ZINC000016956775 556187570 /nfs/dbraw/zinc/18/75/70/556187570.db2.gz NFBWHXRHXJKGAQ-GJZUVCINSA-N -1 0 478.549 5.344 50 5 JKBARM COc1cc(-c2c3cnn(C(C)C)c3nc3c4ccc(O)c(C)c4oc32)ccc1OCC(=O)[O-] ZINC000096116231 569735267 /nfs/dbraw/zinc/73/52/67/569735267.db2.gz LQGYJUOTJJTRMA-UHFFFAOYSA-N -1 0 461.474 5.065 50 5 biogenic JKBARM CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)[C@H]1c1ccccc1 ZINC000245327695 570065360 /nfs/dbraw/zinc/06/53/60/570065360.db2.gz PNYRIVWWRCNSJU-UFHPHHKVSA-N -1 0 498.539 5.445 50 5 JKBARM O=C(Nc1ccc2nc3c(=O)[n-]c(=S)nc-3[nH]c2c1)N1c2ccccc2Sc2ccccc21 ZINC000001804226 194143373 /nfs/dbraw/zinc/14/33/73/194143373.db2.gz LLGIZHSHWRYAPO-UHFFFAOYSA-N -1 0 470.539 5.364 50 5 JKBARM COc1ccc(S(=O)(=O)[N-]c2cc3c(oc4c3C(=O)CC(C)(C)C4)c3ccccc23)cc1[N+](=O)[O-] ZINC000004013116 194369505 /nfs/dbraw/zinc/36/95/05/194369505.db2.gz WZJXYRBENWPBAI-UHFFFAOYSA-N -1 0 494.525 5.459 50 5 JKBARM Cc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)cc3[O-])oc2cc1C ZINC000096286804 130029713 /nfs/dbraw/zinc/02/97/13/130029713.db2.gz HGFIZLXSLHKIJD-UHFFFAOYSA-N -1 0 482.290 5.740 50 5 JKBARM CCc1nn(-c2ccccc2)c2nc(-c3cc([N+](=O)[O-])ccc3[O-])c3cc(OC)c(OC)cc3c12 ZINC000015686468 522645411 /nfs/dbraw/zinc/64/54/11/522645411.db2.gz RMAMWMFJDVDRRM-UHFFFAOYSA-N -1 0 470.485 5.434 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2cc3c(oc4c3C(=O)CCC4)c3ccccc23)cc1[N+](=O)[O-] ZINC000004149953 525594343 /nfs/dbraw/zinc/59/43/43/525594343.db2.gz UPGMEIVBTZOXFO-UHFFFAOYSA-N -1 0 450.472 5.122 50 5 JKBARM O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000016213115 527437145 /nfs/dbraw/zinc/43/71/45/527437145.db2.gz IZZYVUBSKMQJSM-UHFFFAOYSA-N -1 0 499.854 5.320 50 5 JKBARM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000002219897 554100330 /nfs/dbraw/zinc/10/03/30/554100330.db2.gz ZRSLSIDFGCJHNT-UHFFFAOYSA-N -1 0 454.236 5.123 50 5 JKBARM COC(=O)C=C([O-])c1ccc(OCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000005105583 554486861 /nfs/dbraw/zinc/48/68/61/554486861.db2.gz SWEUYCWSPFAZRX-UHFFFAOYSA-N -1 0 471.550 5.512 50 5 JKBARM CCC(C)(C)[C@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c2C1 ZINC000008766434 554666896 /nfs/dbraw/zinc/66/68/96/554666896.db2.gz QKSIJQJGBNDHSE-KRWDZBQOSA-N -1 0 492.597 6.836 50 5 JKBARM O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3cc([N+](=O)[O-])ccc3[O-])nc2-c2ccccc2)cc1 ZINC000009310174 555085849 /nfs/dbraw/zinc/08/58/49/555085849.db2.gz YPOCRAUNYOKSCK-UHFFFAOYSA-N -1 0 479.467 6.395 50 5 JKBARM COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1 ZINC000009518422 555313345 /nfs/dbraw/zinc/31/33/45/555313345.db2.gz NHLOTIZGFYWTFZ-UHFFFAOYSA-N -1 0 495.875 5.516 50 5 JKBARM Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1 ZINC000013739578 555607138 /nfs/dbraw/zinc/60/71/38/555607138.db2.gz TUZVYQDYGIFYJY-LJQANCHMSA-N -1 0 476.432 5.939 50 5 JKBARM O=[N+]([O-])c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)ccc1[O-] ZINC000015015802 555856494 /nfs/dbraw/zinc/85/64/94/555856494.db2.gz CKYFPLVYQKQLPG-OAQYLSRUSA-N -1 0 493.932 5.601 50 5 JKBARM O=C([O-])c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000012560332 556052292 /nfs/dbraw/zinc/05/22/92/556052292.db2.gz SLQDOJHPBKTUGO-JYSRXCGNSA-N -1 0 481.508 5.730 50 5 JKBARM CC(C)(C)c1ccc(Oc2ccc(/C=C(\CC(=O)[O-])c3nc4ccccc4o3)cc2[N+](=O)[O-])cc1 ZINC000012601187 556090303 /nfs/dbraw/zinc/09/03/03/556090303.db2.gz YIZZTMYFQZHAKB-NBVRZTHBSA-N -1 0 472.497 6.841 50 5 JKBARM Cc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C)c1 ZINC000016035556 556118966 /nfs/dbraw/zinc/11/89/66/556118966.db2.gz QLBLSMBISXMNFM-UHFFFAOYSA-N -1 0 463.519 5.008 50 5 JKBARM Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Sc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000016045107 556126042 /nfs/dbraw/zinc/12/60/42/556126042.db2.gz ZLFSXEFZADJQER-UHFFFAOYSA-N -1 0 483.571 5.430 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)[C@H]1CCC ZINC000016956839 556187574 /nfs/dbraw/zinc/18/75/74/556187574.db2.gz SGWKIXWUNBOLGB-BWKNWUBXSA-N -1 0 498.967 5.689 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)[C@H]1CCC ZINC000017015741 556204622 /nfs/dbraw/zinc/20/46/22/556204622.db2.gz APQABWGNSBLSMG-GJZUVCINSA-N -1 0 494.548 5.044 50 5 JKBARM CCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)[C@H]1CC ZINC000017028456 556207214 /nfs/dbraw/zinc/20/72/14/556207214.db2.gz BXYJUGBSFJFRSE-YKSBVNFPSA-N -1 0 484.940 5.217 50 5 JKBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc3c4c(oc3c3ccccc23)CCCC4)ccc1Cl ZINC000026462501 556254431 /nfs/dbraw/zinc/25/44/31/556254431.db2.gz OKSHCZQQMVQUTH-UHFFFAOYSA-N -1 0 456.907 5.827 50 5 JKBARM Cc1ccc(C)c(/N=c2\oc3cc([O-])ccc3cc2-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000017481272 556261365 /nfs/dbraw/zinc/26/13/65/556261365.db2.gz QYGFDPLAKUUDES-RFBIWTDZSA-N -1 0 469.522 6.686 50 5 JKBARM C[C@H]1CCc2c(oc3c2cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc32)C1 ZINC000027530955 556291418 /nfs/dbraw/zinc/29/14/18/556291418.db2.gz STJGLISOYHGTEB-ZDUSSCGKSA-N -1 0 470.934 6.073 50 5 JKBARM O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)C(=O)c3cc([N+](=O)[O-])ccc3-4)[nH]2)cc1 ZINC000008468440 569591858 /nfs/dbraw/zinc/59/18/58/569591858.db2.gz LRKUZGQURXMNSR-UHFFFAOYSA-N -1 0 487.471 6.229 50 5 JKBARM CCOc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([N+](=O)[O-])cc2OCc2ccccc2)cc1 ZINC000089991191 569720774 /nfs/dbraw/zinc/72/07/74/569720774.db2.gz SZHBDKJSMCMOBX-UHFFFAOYSA-N -1 0 462.911 5.027 50 5 JKBARM CCCCOc1ccc(N(C(=O)c2ccccc2C)C(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1 ZINC000096581651 569741809 /nfs/dbraw/zinc/74/18/09/569741809.db2.gz GOTNUDOLMOKDQM-UHFFFAOYSA-N -1 0 476.485 5.268 50 5 JKBARM O=C([O-])c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccccc1Cl ZINC000100442377 569761205 /nfs/dbraw/zinc/76/12/05/569761205.db2.gz DCZHSZOXXHOBCX-ACAGNQJTSA-N -1 0 467.777 5.332 50 5 JKBARM O=C([O-])c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccc1Cl ZINC000100442381 569761247 /nfs/dbraw/zinc/76/12/47/569761247.db2.gz DCZHSZOXXHOBCX-WLRTZDKTSA-N -1 0 467.777 5.332 50 5 JKBARM CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])[nH]c1=S ZINC000101494838 569799949 /nfs/dbraw/zinc/79/99/49/569799949.db2.gz YRUIFRMXPDSEBY-LJQANCHMSA-N -1 0 482.587 5.678 50 5 JKBARM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccccc1Cl ZINC000102129672 569809950 /nfs/dbraw/zinc/80/99/50/569809950.db2.gz UJEWFKYHUUVIPR-UHFFFAOYSA-N -1 0 492.231 5.714 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3ccccc3)C2=O)[C@H]1CCC ZINC000245325643 570064572 /nfs/dbraw/zinc/06/45/72/570064572.db2.gz GTBMSCKDIOWVRK-PXDATVDWSA-N -1 0 464.522 5.036 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)[C@H]1CCC ZINC000245326504 570064706 /nfs/dbraw/zinc/06/47/06/570064706.db2.gz KWNCGDRNOUNLFZ-YIXXDRMTSA-N -1 0 492.576 5.653 50 5 JKBARM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2Cl)c1C ZINC000001076786 194018419 /nfs/dbraw/zinc/01/84/19/194018419.db2.gz DWAPQMUZVPFGNH-UHFFFAOYSA-N -1 0 473.938 5.227 50 5 JKBARM O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc([O-])c12 ZINC000001793748 194141703 /nfs/dbraw/zinc/14/17/03/194141703.db2.gz AHLYXCINYVTILA-UHFFFAOYSA-N -1 0 488.330 5.793 50 5 JKBARM O=C([O-])c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4C3=O)cc2)cc1 ZINC000003142801 194231440 /nfs/dbraw/zinc/23/14/40/194231440.db2.gz WLBSXKCWXDWRIT-UHFFFAOYSA-N -1 0 496.431 5.678 50 5 JKBARM CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc21 ZINC000004013072 194369461 /nfs/dbraw/zinc/36/94/61/194369461.db2.gz MAJOPULZFZBUDK-UHFFFAOYSA-N -1 0 468.487 5.089 50 5 JKBARM O=C1CCCc2oc3c(cc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc34)c21 ZINC000003877666 194366083 /nfs/dbraw/zinc/36/60/83/194366083.db2.gz PJWLKGGHKVINQM-UHFFFAOYSA-N -1 0 470.890 5.467 50 5 JKBARM O=C([O-])c1cc2oc3ccccc3c3ccccc3oc2cc1C(=O)Nc1ccccc1C(F)(F)F ZINC000002825377 526358413 /nfs/dbraw/zinc/35/84/13/526358413.db2.gz NUNZJODITHVRRK-UHFFFAOYSA-N -1 0 491.421 7.426 50 5 JKBARM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc2)c1 ZINC000016156580 526389235 /nfs/dbraw/zinc/38/92/35/526389235.db2.gz CVYRCHADQLUNNA-LPYMAVHISA-N -1 0 490.493 5.109 50 5 JKBARM COc1cccc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)c1OCc1cccc(Cl)c1 ZINC000002155914 554072666 /nfs/dbraw/zinc/07/26/66/554072666.db2.gz CGLBPTOMVAKBEJ-UHFFFAOYSA-N -1 0 469.924 6.994 50 5 JKBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc3ccccc32)cc1 ZINC000002197294 554089951 /nfs/dbraw/zinc/08/99/51/554089951.db2.gz WOJXIWWRHXTQQF-UHFFFAOYSA-N -1 0 471.498 5.236 50 5 JKBARM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000002234634 554106944 /nfs/dbraw/zinc/10/69/44/554106944.db2.gz CUGILIBABFQVTR-UHFFFAOYSA-N -1 0 454.236 5.123 50 5 JKBARM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)cc2Br ZINC000008765700 554666233 /nfs/dbraw/zinc/66/62/33/554666233.db2.gz QMPHXVJGBKAHMD-UHFFFAOYSA-N -1 0 487.715 5.069 50 5 JKBARM O=C(Nc1ccccc1C(F)(F)F)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000009097219 554895931 /nfs/dbraw/zinc/89/59/31/554895931.db2.gz YNSNPXIUNGHKCS-UHFFFAOYSA-N -1 0 499.854 5.320 50 5 JKBARM O=C1N[C@H](c2c3ccccc3cc3ccccc32)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013306919 555375445 /nfs/dbraw/zinc/37/54/45/555375445.db2.gz CYSSUWZIINLFDK-VIZSFHNOSA-N -1 0 470.472 5.158 50 5 JKBARM CCCCCSc1nnc2c(n1)O[C@H](c1cc(OCC)c([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000019831996 555505655 /nfs/dbraw/zinc/50/56/55/555505655.db2.gz HZOSWSLKGRRSTL-OAQYLSRUSA-N -1 0 483.550 5.337 50 5 JKBARM CCCCCSc1nnc2c(n1)O[C@@H](c1cc(OCC)c([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000019831995 555505726 /nfs/dbraw/zinc/50/57/26/555505726.db2.gz HZOSWSLKGRRSTL-NRFANRHFSA-N -1 0 483.550 5.337 50 5 JKBARM Cc1[nH]c2ccccc2c1C(c1c(C)[nH]c2ccccc21)c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000015016192 555857097 /nfs/dbraw/zinc/85/70/97/555857097.db2.gz DZWGWRPFRUAQJK-UHFFFAOYSA-N -1 0 490.357 6.823 50 5 JKBARM Cc1ccc(Sc2ccc(/C=C3\CCn4c3nc3cc(C(=O)[O-])ccc3c4=O)cc2[N+](=O)[O-])cc1 ZINC000012529258 555998805 /nfs/dbraw/zinc/99/88/05/555998805.db2.gz YRHQVXCHJIECCK-SFQUDFHCSA-N -1 0 485.521 5.407 50 5 JKBARM Cc1cc([N-]c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3o2)c([N+](=O)[O-])cc1C ZINC000012532678 556003742 /nfs/dbraw/zinc/00/37/42/556003742.db2.gz LOCZDNWVSAXDCO-UHFFFAOYSA-N -1 0 472.910 5.551 50 5 JKBARM O=C([O-])c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000012560331 556051776 /nfs/dbraw/zinc/05/17/76/556051776.db2.gz SLQDOJHPBKTUGO-QIMZYXORSA-N -1 0 481.508 5.730 50 5 JKBARM C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1 ZINC000015979795 556098796 /nfs/dbraw/zinc/09/87/96/556098796.db2.gz PWHLONUIFSTYPO-HNDQUVLASA-N -1 0 487.541 5.244 50 5 JKBARM Cc1ccccc1Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012659823 556100406 /nfs/dbraw/zinc/10/04/06/556100406.db2.gz CCHCIOSRZZYZQZ-UHFFFAOYSA-N -1 0 469.910 5.044 50 5 JKBARM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)ccc2Cl)cc1 ZINC000016035522 556118937 /nfs/dbraw/zinc/11/89/37/556118937.db2.gz PQDNRCJKTSPBAQ-UHFFFAOYSA-N -1 0 489.937 5.008 50 5 JKBARM CCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)[C@H]1c1ccccc1 ZINC000016974665 556193376 /nfs/dbraw/zinc/19/33/76/556193376.db2.gz PNYRIVWWRCNSJU-YWEHKCAJSA-N -1 0 498.539 5.445 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)[C@H]1CCC ZINC000016995241 556199102 /nfs/dbraw/zinc/19/91/02/556199102.db2.gz QFGSOVFGTYDQQW-KCWPFWIISA-N -1 0 492.576 5.653 50 5 JKBARM Cc1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(-c3csc(-c4ccccc4)n3)c2)cc1[N+](=O)[O-] ZINC000027527580 556288525 /nfs/dbraw/zinc/28/85/25/556288525.db2.gz GGTIBKQEUANYHL-UHFFFAOYSA-N -1 0 496.526 5.403 50 5 JKBARM CC(C)OC(=O)c1ccc(-c2ccc(-c3cc(C(=O)[O-])c4c(ccc5ccccc54)n3)o2)cc1 ZINC000027534265 556293805 /nfs/dbraw/zinc/29/38/05/556293805.db2.gz BFJAWMOQUTUZIN-UHFFFAOYSA-N -1 0 451.478 6.578 50 5 JKBARM O=C1N[C@H](c2c3ccccc3cc3ccccc32)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000035569266 569704905 /nfs/dbraw/zinc/70/49/05/569704905.db2.gz CYSSUWZIINLFDK-MZKRTTBSSA-N -1 0 470.472 5.158 50 5 JKBARM O=C([O-])c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1 ZINC000095472955 569723859 /nfs/dbraw/zinc/72/38/59/569723859.db2.gz JFRJXUKWOPQYLG-UHFFFAOYSA-N -1 0 471.513 6.393 50 5 JKBARM CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000096115616 569734624 /nfs/dbraw/zinc/73/46/24/569734624.db2.gz HMQWFZPPNUMWTO-UHFFFAOYSA-N -1 0 453.454 6.242 50 5 biogenic JKBARM CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c([O-])[nH]c1=S ZINC000101494753 569800141 /nfs/dbraw/zinc/80/01/41/569800141.db2.gz UBGVDUFPWFDJOC-LJQANCHMSA-N -1 0 482.587 5.678 50 5 JKBARM O=C([O-])c1c(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000039404518 569809789 /nfs/dbraw/zinc/80/97/89/569809789.db2.gz SLQDOJHPBKTUGO-UESRSHRWSA-N -1 0 481.508 5.730 50 5 JKBARM CC(C)(C)[C@@H]1CC[C@@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@H]2C1 ZINC000102201970 569810992 /nfs/dbraw/zinc/81/09/92/569810992.db2.gz UTHVRYMNNMKNFX-WONHAXNMSA-N -1 0 480.586 6.240 50 5 JKBARM Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])o1 ZINC000137760868 569865169 /nfs/dbraw/zinc/86/51/69/569865169.db2.gz UYBWKWDHNCKTGM-LJQANCHMSA-N -1 0 476.432 5.939 50 5 JKBARM Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000229950402 570042641 /nfs/dbraw/zinc/04/26/41/570042641.db2.gz BITHNFCOBAMDHH-BHDDXSALSA-N -1 0 498.322 5.261 50 5 JKBARM CC(C)(C)[C@@H]1CC[C@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@H]2C1 ZINC000241965493 570053490 /nfs/dbraw/zinc/05/34/90/570053490.db2.gz UTHVRYMNNMKNFX-QVJSAIJNSA-N -1 0 480.586 6.240 50 5 JKBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2)c(Cl)cc1Cl ZINC000001159059 194054006 /nfs/dbraw/zinc/05/40/06/194054006.db2.gz OLDDTCVMDIWVDC-UHFFFAOYSA-N -1 0 480.329 5.263 50 5 JKBARM O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004558523 194392379 /nfs/dbraw/zinc/39/23/79/194392379.db2.gz FNPCBTGUCSDVBX-UHFFFAOYSA-N -1 0 462.849 6.306 50 5 JKBARM O=[N+]([O-])c1cc(Cl)cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1[O-] ZINC000012600487 195045761 /nfs/dbraw/zinc/04/57/61/195045761.db2.gz UUXOEKDMJLGXBP-UHFFFAOYSA-N -1 0 465.943 6.762 50 5 JKBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Cl)cc2)ccc1Cl ZINC000012659821 195079666 /nfs/dbraw/zinc/07/96/66/195079666.db2.gz PRFXEBQNMXUHFI-UHFFFAOYSA-N -1 0 490.328 5.389 50 5 JKBARM CN1c2ccccc2C(C)(C)[C@@]12Cc1cc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc1O2 ZINC000012523917 524035158 /nfs/dbraw/zinc/03/51/58/524035158.db2.gz JTDKSVVSQVXQLR-DEOSSOPVSA-N -1 0 499.976 5.108 50 5 JKBARM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(Cl)cc2Cl)c1 ZINC000015685952 524689791 /nfs/dbraw/zinc/68/97/91/524689791.db2.gz XJMQBJKJSJRGGL-UHFFFAOYSA-N -1 0 480.329 5.263 50 5 JKBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc2c(oc3c2C(=O)CCC3)c2ccccc12 ZINC000004149954 526087482 /nfs/dbraw/zinc/08/74/82/526087482.db2.gz OAJOWCXFHXLCQD-UHFFFAOYSA-N -1 0 450.472 5.122 50 5 JKBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc2c(oc3c2C(=O)CC(C)(C)C3)c2ccccc12 ZINC000004149964 526088312 /nfs/dbraw/zinc/08/83/12/526088312.db2.gz ISKCMIBUHWZGAC-UHFFFAOYSA-N -1 0 478.526 5.759 50 5 JKBARM Cc1ccc(C(=O)NCCCCCCCCCCC(=O)[O-])c([N+](=O)[O-])c1OCc1ccccc1 ZINC000016291408 526159428 /nfs/dbraw/zinc/15/94/28/526159428.db2.gz BNXDCEFWGOTCSL-UHFFFAOYSA-N -1 0 470.566 5.808 50 5 JKBARM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cc3oc4ccccc4c4ccccc4oc3cc2C1=O ZINC000001099271 553907649 /nfs/dbraw/zinc/90/76/49/553907649.db2.gz RAZMBQVXCYHGIA-UHFFFAOYSA-N -1 0 463.445 6.264 50 5 JKBARM O=C(Nc1ccccc1)c1cc(Sc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2c1[O-] ZINC000002566770 554236274 /nfs/dbraw/zinc/23/62/74/554236274.db2.gz DFMABLHCMDWXDL-UHFFFAOYSA-N -1 0 450.903 6.511 50 5 JKBARM O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3ccc(Sc4ccccc4)cc3)[nH]2)c1 ZINC000002921415 554410891 /nfs/dbraw/zinc/41/08/91/554410891.db2.gz PMSVQFOHRJWQFE-UHFFFAOYSA-N -1 0 465.534 7.176 50 5 JKBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc3ccccc32)c1 ZINC000006142076 554508483 /nfs/dbraw/zinc/50/84/83/554508483.db2.gz VVMHPAGDGIVPAF-UHFFFAOYSA-N -1 0 471.498 5.236 50 5 JKBARM CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000006631897 554557063 /nfs/dbraw/zinc/55/70/63/554557063.db2.gz MDCURFQRCYUXBP-QFIPXVFZSA-N -1 0 456.583 6.472 50 5 JKBARM CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000006821247 554558294 /nfs/dbraw/zinc/55/82/94/554558294.db2.gz MDCURFQRCYUXBP-JOCHJYFZSA-N -1 0 456.583 6.472 50 5 JKBARM CC1(C)Cc2oc3c(cc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3Cl)c2C(=O)C1 ZINC000008763571 554663926 /nfs/dbraw/zinc/66/39/26/554663926.db2.gz VZZHQAOUXXLKHR-UHFFFAOYSA-N -1 0 483.329 5.604 50 5 JKBARM CC(C)(C)[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3c2C1 ZINC000008765731 554666517 /nfs/dbraw/zinc/66/65/17/554666517.db2.gz KYPDREOGWANLED-ZDUSSCGKSA-N -1 0 462.955 5.946 50 5 JKBARM Cc1oc2c(cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OC(C)C ZINC000008871913 554767774 /nfs/dbraw/zinc/76/77/74/554767774.db2.gz TXEGRPJKAVENBU-UHFFFAOYSA-N -1 0 468.487 5.169 50 5 JKBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 ZINC000008951407 554834262 /nfs/dbraw/zinc/83/42/62/554834262.db2.gz MQWOWGOBBSHSBS-UHFFFAOYSA-N -1 0 489.435 5.101 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2cc3c4c(oc3c3ccccc23)CC[C@@H](C)C4)cc1[N+](=O)[O-] ZINC000008974209 554845827 /nfs/dbraw/zinc/84/58/27/554845827.db2.gz IWXBWJXDGISCRY-CQSZACIVSA-N -1 0 450.516 5.728 50 5 JKBARM Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c([O-])c2)cc1[N+](=O)[O-] ZINC000013602424 555530365 /nfs/dbraw/zinc/53/03/65/555530365.db2.gz WNLHXGOGRDUPDI-UHFFFAOYSA-N -1 0 450.432 5.046 50 5 JKBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc3ccccc3c2)c1 ZINC000012523927 555993480 /nfs/dbraw/zinc/99/34/80/555993480.db2.gz NWUPWQVHIYPITQ-UHFFFAOYSA-N -1 0 471.498 5.236 50 5 JKBARM O=C([O-])c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000012560334 556052191 /nfs/dbraw/zinc/05/21/91/556052191.db2.gz SLQDOJHPBKTUGO-BBQUYBJZSA-N -1 0 481.508 5.730 50 5 JKBARM Cc1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012659828 556100506 /nfs/dbraw/zinc/10/05/06/556100506.db2.gz YWLYECYNKHODRE-UHFFFAOYSA-N -1 0 469.910 5.044 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)[C@H]1CCC ZINC000017027557 556207222 /nfs/dbraw/zinc/20/72/22/556207222.db2.gz RXGPWAZNXKNXFK-BWKNWUBXSA-N -1 0 498.967 5.689 50 5 JKBARM O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1Cl ZINC000025693557 556230220 /nfs/dbraw/zinc/23/02/20/556230220.db2.gz GXWZIQGFFSZEOL-UHFFFAOYSA-N -1 0 492.913 6.466 50 5 JKBARM CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000035074572 563118776 /nfs/dbraw/zinc/11/87/76/563118776.db2.gz XQILZURWAUDZSB-SDXDJHTJSA-N -1 0 459.527 6.378 50 5 JKBARM O=C([O-])c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1 ZINC000095479738 569724649 /nfs/dbraw/zinc/72/46/49/569724649.db2.gz UEWIENITROKVCA-UHFFFAOYSA-N -1 0 457.486 6.002 50 5 JKBARM CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c([O-])[nH]c1=S ZINC000101494750 569799976 /nfs/dbraw/zinc/79/99/76/569799976.db2.gz UBGVDUFPWFDJOC-IBGZPJMESA-N -1 0 482.587 5.678 50 5 JKBARM Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])o1 ZINC000137761085 569865130 /nfs/dbraw/zinc/86/51/30/569865130.db2.gz UYBWKWDHNCKTGM-IBGZPJMESA-N -1 0 476.432 5.939 50 5 JKBARM C[C@]12C[C@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4)C3=O)[C@@H]12 ZINC000227118421 570039883 /nfs/dbraw/zinc/03/98/83/570039883.db2.gz AODBAAYJCSXDOF-AGEKVHLVSA-N -1 0 488.544 5.034 50 5 JKBARM Cc1ccc(-n2c(O)c3c(c2O)[C@@H](c2c4ccccc4cc4ccccc42)N(c2ccccc2)O3)cc1 ZINC000245310670 570063258 /nfs/dbraw/zinc/06/32/58/570063258.db2.gz JPCDTXWJEMQXSW-IDZRBWSNSA-N -1 0 484.555 6.353 50 5 JKBARM O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1 ZINC000001075262 194017932 /nfs/dbraw/zinc/01/79/32/194017932.db2.gz HFIWCEYFWVYTMI-UHFFFAOYSA-N -1 0 498.520 5.170 50 5 JKBARM O=C([O-])c1cccc2cccc(-c3c4c(=O)c5ccccc5c4nc4c5ccccc5c(=O)c43)c21 ZINC000003106544 194226664 /nfs/dbraw/zinc/22/66/64/194226664.db2.gz DVRIQGRPUACFPD-UHFFFAOYSA-N -1 0 453.453 5.809 50 5 JKBARM CCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc21 ZINC000004008753 194369295 /nfs/dbraw/zinc/36/92/95/194369295.db2.gz MGQXZTPULFLQBQ-UHFFFAOYSA-N -1 0 482.514 5.560 50 5 JKBARM Cc1oc2c(cc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OC(C)C ZINC000004013073 194369429 /nfs/dbraw/zinc/36/94/29/194369429.db2.gz GWWVZCOZXJQKEP-UHFFFAOYSA-N -1 0 482.514 5.477 50 5 JKBARM CCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21 ZINC000004013076 194369549 /nfs/dbraw/zinc/36/95/49/194369549.db2.gz FGRPPTNBCDHZSA-UHFFFAOYSA-N -1 0 480.926 5.451 50 5 JKBARM CC1(C)Cc2oc3c(cc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc34)c2C(=O)C1 ZINC000004130718 520586264 /nfs/dbraw/zinc/58/62/64/520586264.db2.gz ORIMDQOLIGOUOE-UHFFFAOYSA-N -1 0 498.944 6.104 50 5 JKBARM CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000033662203 520633614 /nfs/dbraw/zinc/63/36/14/520633614.db2.gz RZBHIIWYACRLTI-PXNMLYILSA-N -1 0 469.302 5.242 50 5 JKBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)ccc1Sc1ccccc1 ZINC000008618019 527340064 /nfs/dbraw/zinc/34/00/64/527340064.db2.gz BFTWNVCOHVZTEZ-UHFFFAOYSA-N -1 0 488.896 6.219 50 5 JKBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1 ZINC000000874635 553811354 /nfs/dbraw/zinc/81/13/54/553811354.db2.gz ZVJPQWSQRUEECT-UHFFFAOYSA-N -1 0 471.498 5.236 50 5 JKBARM Cc1ccc(NC2=C(CC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000002332625 554152018 /nfs/dbraw/zinc/15/20/18/554152018.db2.gz OZKPVNMMCSQQQK-RUZDIDTESA-N -1 0 457.486 5.140 50 5 JKBARM O=C([O-])CCc1ccc(Oc2cc(Oc3ccc(Cl)cc3C3CCCCC3)cc([N+](=O)[O-])c2)cc1 ZINC000003038218 554424024 /nfs/dbraw/zinc/42/40/24/554424024.db2.gz LNJRIROYYHQXNX-UHFFFAOYSA-N -1 0 495.959 7.898 50 5 JKBARM CC1(C)Cc2oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c2C(=O)C1 ZINC000006088610 554503498 /nfs/dbraw/zinc/50/34/98/554503498.db2.gz SJOAVIYCVKRCNK-UHFFFAOYSA-N -1 0 464.499 5.450 50 5 JKBARM O=C(c1ccccc1)c1cccc(-c2[nH]c(-c3cc([N+](=O)[O-])ccc3[O-])nc2-c2ccccc2)c1 ZINC000006446741 554540952 /nfs/dbraw/zinc/54/09/52/554540952.db2.gz SOAKVRAWTGFOEW-UHFFFAOYSA-N -1 0 461.477 6.256 50 5 JKBARM COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)ccc1OCc1ccccc1F ZINC000008436863 554587981 /nfs/dbraw/zinc/58/79/81/554587981.db2.gz NEDRLAMCJGMCOM-UHFFFAOYSA-N -1 0 453.469 6.480 50 5 JKBARM Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000008934345 554828851 /nfs/dbraw/zinc/82/88/51/554828851.db2.gz ZGNNWMBGVUHEDE-IBGZPJMESA-N -1 0 476.432 5.939 50 5 JKBARM O=C1N[C@H](c2c3ccccc3cc3ccccc32)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000013306923 555375455 /nfs/dbraw/zinc/37/54/55/555375455.db2.gz CYSSUWZIINLFDK-TXTKFYIRSA-N -1 0 470.472 5.158 50 5 JKBARM O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 ZINC000013633309 555543192 /nfs/dbraw/zinc/54/31/92/555543192.db2.gz GBSVAIQACOCCJK-UHFFFAOYSA-N -1 0 457.467 5.240 50 5 JKBARM O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(C(F)(F)F)cc1Cl ZINC000013827765 555629892 /nfs/dbraw/zinc/62/98/92/555629892.db2.gz UZCGKGPEKUCDTF-UHFFFAOYSA-N -1 0 465.093 5.986 50 5 in-vitro JKBARM O=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)ccc1[O-] ZINC000015015803 555856489 /nfs/dbraw/zinc/85/64/89/555856489.db2.gz CKYFPLVYQKQLPG-NRFANRHFSA-N -1 0 493.932 5.601 50 5 JKBARM O=C(Nc1cccc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000012562267 556056090 /nfs/dbraw/zinc/05/60/90/556056090.db2.gz NBASGOMROIVVHJ-UHFFFAOYSA-N -1 0 499.854 5.320 50 5 JKBARM C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1 ZINC000015979793 556098743 /nfs/dbraw/zinc/09/87/43/556098743.db2.gz PWHLONUIFSTYPO-VQCBNXJZSA-N -1 0 487.541 5.244 50 5 JKBARM Cc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012659813 556100491 /nfs/dbraw/zinc/10/04/91/556100491.db2.gz GOKGFYZZIFKSGO-UHFFFAOYSA-N -1 0 483.937 5.353 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)[C@H]1CCC ZINC000016995824 556199130 /nfs/dbraw/zinc/19/91/30/556199130.db2.gz MXUQDSQHKAZUFL-GJZUVCINSA-N -1 0 494.548 5.044 50 5 JKBARM CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000027072848 556273578 /nfs/dbraw/zinc/27/35/78/556273578.db2.gz SXKPGYKPQPYJER-UHFFFAOYSA-N -1 0 483.568 6.892 50 5 in-vitro JKBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2csc(-c3ccccc3)n2)cc1 ZINC000027528373 556290378 /nfs/dbraw/zinc/29/03/78/556290378.db2.gz USZBPZINWKOASV-UHFFFAOYSA-N -1 0 451.529 5.495 50 5 JKBARM CCc1ccc(-c2nc3cc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1 ZINC000035151877 569676118 /nfs/dbraw/zinc/67/61/18/569676118.db2.gz BZZJAVJGFQVBLK-UHFFFAOYSA-N -1 0 457.895 5.420 50 5 JKBARM O=C1N[C@H](c2c3ccccc3cc3ccccc32)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000102135388 569810109 /nfs/dbraw/zinc/81/01/09/569810109.db2.gz CYSSUWZIINLFDK-MIZPHKNDSA-N -1 0 470.472 5.158 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)[C@H]1CCC ZINC000105798477 569853451 /nfs/dbraw/zinc/85/34/51/569853451.db2.gz QFGSOVFGTYDQQW-YIXXDRMTSA-N -1 0 492.576 5.653 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)[C@H]1CCC ZINC000245324882 570064120 /nfs/dbraw/zinc/06/41/20/570064120.db2.gz BNPAIHBRPUINEB-ATIYNZHBSA-N -1 0 478.549 5.344 50 5 JKBARM CCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000004013074 194369499 /nfs/dbraw/zinc/36/94/99/194369499.db2.gz JRWRGKALYVCOBD-UHFFFAOYSA-N -1 0 480.926 5.451 50 5 JKBARM Cc1oc2c(cc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c3ccccc23)c1C(=O)OC(C)C ZINC000004013075 194369593 /nfs/dbraw/zinc/36/95/93/194369593.db2.gz UVTMOVKNVCAGDB-UHFFFAOYSA-N -1 0 482.514 5.477 50 5 JKBARM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Br)cc(Cc2ccccc2)c1[O-] ZINC000004517703 194391457 /nfs/dbraw/zinc/39/14/57/194391457.db2.gz WOPRYFIKIRFWQL-UHFFFAOYSA-N -1 0 461.699 5.559 50 5 JKBARM C/C(=C/C(=O)Nc1ccc(S[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)C(=O)[O-] ZINC000037018943 518412749 /nfs/dbraw/zinc/41/27/49/518412749.db2.gz CULOKHKCEUPFHZ-DHOHLHFPSA-N -1 0 491.525 5.036 50 5 JKBARM CCC(C)(C)[C@@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c2C1 ZINC000008765756 521364680 /nfs/dbraw/zinc/36/46/80/521364680.db2.gz QKSIJQJGBNDHSE-QGZVFWFLSA-N -1 0 492.597 6.836 50 5 JKBARM COC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc21 ZINC000004144372 521756505 /nfs/dbraw/zinc/75/65/05/521756505.db2.gz WXJFUSCOPXOLKU-UHFFFAOYSA-N -1 0 474.878 5.043 50 5 JKBARM Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000004642467 524809395 /nfs/dbraw/zinc/80/93/95/524809395.db2.gz XBYJJBIYIWIJPN-UHFFFAOYSA-N -1 0 469.910 5.044 50 5 JKBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc2c3c(oc2c2ccccc12)CC[C@H](C(C)(C)C)C3 ZINC000006142746 526087400 /nfs/dbraw/zinc/08/74/00/526087400.db2.gz OCQHQCBXNJJLBJ-KRWDZBQOSA-N -1 0 492.597 6.754 50 5 JKBARM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)o2)cc1Cl ZINC000016156408 526358220 /nfs/dbraw/zinc/35/82/20/526358220.db2.gz CRPPMOURDIUITC-VXLYETTFSA-N -1 0 484.873 5.443 50 5 JKBARM Cc1ccc(NC2=C(CC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000002332627 554152052 /nfs/dbraw/zinc/15/20/52/554152052.db2.gz OZKPVNMMCSQQQK-VWLOTQADSA-N -1 0 457.486 5.140 50 5 JKBARM Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002761747 554331816 /nfs/dbraw/zinc/33/18/16/554331816.db2.gz WRGMXOCKEDGHST-UHFFFAOYSA-N -1 0 478.530 5.050 50 5 JKBARM O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)s2)ccc1Cl ZINC000003328378 554452438 /nfs/dbraw/zinc/45/24/38/554452438.db2.gz IBMBXBDOOYCUBY-UHFFFAOYSA-N -1 0 496.357 5.451 50 5 JKBARM CCCCOc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008738627 554640254 /nfs/dbraw/zinc/64/02/54/554640254.db2.gz JTCFUIHDOBRZOM-UHFFFAOYSA-N -1 0 493.545 5.261 50 5 JKBARM O=C([O-])c1cc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc2ccc(Br)cc21 ZINC000008763515 554663752 /nfs/dbraw/zinc/66/37/52/554663752.db2.gz UWZGDKAZZOIKST-DUXPYHPUSA-N -1 0 499.704 6.688 50 5 JKBARM CC(C)(C)[C@@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3c2C1 ZINC000008765730 554666533 /nfs/dbraw/zinc/66/65/33/554666533.db2.gz KYPDREOGWANLED-CYBMUJFWSA-N -1 0 462.955 5.946 50 5 JKBARM CCCCCCSc1nc(=O)c2c([O-])c3cc(Br)cc(Br)c3oc-2n1 ZINC000009286929 555060505 /nfs/dbraw/zinc/06/05/05/555060505.db2.gz DPNQBUJIVRJYIA-UHFFFAOYSA-N -1 0 488.201 5.227 50 5 JKBARM C/C(=C/C(=O)Nc1ccc(S[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)C(=O)[O-] ZINC000013579247 555518294 /nfs/dbraw/zinc/51/82/94/555518294.db2.gz CULOKHKCEUPFHZ-VJVQGEDVSA-N -1 0 491.525 5.036 50 5 JKBARM O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000014358154 555797300 /nfs/dbraw/zinc/79/73/00/555797300.db2.gz JNFXMAOPTSZPEM-UHFFFAOYSA-N -1 0 496.541 5.020 50 5 JKBARM COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1 ZINC000022135379 555880766 /nfs/dbraw/zinc/88/07/66/555880766.db2.gz WOLGDUANKZNUPC-UHFFFAOYSA-N -1 0 495.538 5.456 50 5 JKBARM CC1(C)Cc2oc3c(cc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3Cl)c2C(=O)C1 ZINC000012293489 555949681 /nfs/dbraw/zinc/94/96/81/555949681.db2.gz RNJUBYGWUQLQLC-UHFFFAOYSA-N -1 0 483.329 5.604 50 5 JKBARM O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)c([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000012537968 556011184 /nfs/dbraw/zinc/01/11/84/556011184.db2.gz KCWBMSWAKKSAAU-UHFFFAOYSA-N -1 0 487.459 6.311 50 5 JKBARM Cc1ccc(C)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012659827 556100416 /nfs/dbraw/zinc/10/04/16/556100416.db2.gz LSXOYBYSXGXGHU-UHFFFAOYSA-N -1 0 483.937 5.353 50 5 JKBARM Cc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000012659825 556100459 /nfs/dbraw/zinc/10/04/59/556100459.db2.gz HBBIOXVENMAPHX-UHFFFAOYSA-N -1 0 483.937 5.353 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)[C@H]1CCC ZINC000017015449 556204253 /nfs/dbraw/zinc/20/42/53/556204253.db2.gz QTRGXRJXNDGICW-GJZUVCINSA-N -1 0 478.549 5.344 50 5 JKBARM O=C([O-])c1cc(/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc2ccc(Br)cc21 ZINC000028357392 556332273 /nfs/dbraw/zinc/33/22/73/556332273.db2.gz CWAIISVONWYSGK-VOTSOKGWSA-N -1 0 465.259 6.034 50 5 JKBARM O=C(Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1F)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000031651463 556401283 /nfs/dbraw/zinc/40/12/83/556401283.db2.gz TYGOFFWTASZIJG-UHFFFAOYSA-N -1 0 484.292 5.094 50 5 JKBARM O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1[O-])c1cc(-c2ccccc2)nc2ccccc21 ZINC000008455187 569591551 /nfs/dbraw/zinc/59/15/51/569591551.db2.gz UQIQGHJJUDXRIP-UHFFFAOYSA-N -1 0 478.917 5.296 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(c2ccccn2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000034903661 569670015 /nfs/dbraw/zinc/67/00/15/569670015.db2.gz RAELEGKVKCKAQM-UHFFFAOYSA-N -1 0 494.573 5.079 50 5 JKBARM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000037342276 569783284 /nfs/dbraw/zinc/78/32/84/569783284.db2.gz GMGOTOZIDHOVOP-UDWIEESQSA-N -1 0 450.472 5.089 50 5 JKBARM CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])[nH]c1=S ZINC000101494837 569800177 /nfs/dbraw/zinc/80/01/77/569800177.db2.gz YRUIFRMXPDSEBY-IBGZPJMESA-N -1 0 482.587 5.678 50 5 JKBARM CCCn1c2ccc([N+](=O)[O-])cc2nc1-c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000252484951 570081713 /nfs/dbraw/zinc/08/17/13/570081713.db2.gz GKXRLKDQGATWJS-UHFFFAOYSA-N -1 0 450.520 5.131 50 5 JKBARM Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)C)c([O-])c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001050201 194009898 /nfs/dbraw/zinc/00/98/98/194009898.db2.gz LAZWJFVSCMGNQI-UHFFFAOYSA-N -1 0 488.949 5.471 50 5 JKBARM O=C(NC([N-]c1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl ZINC000002050345 194156484 /nfs/dbraw/zinc/15/64/84/194156484.db2.gz GQSJCRLCUJUQDX-UHFFFAOYSA-N -1 0 498.792 5.521 50 5 JKBARM [O-]c1c(Br)cc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1Br ZINC000003090107 194224877 /nfs/dbraw/zinc/22/48/77/194224877.db2.gz GEHVETORCWDUNG-UHFFFAOYSA-N -1 0 468.148 6.767 50 5 JKBARM O=c1nc(C(Cl)=Cc2cc([N+](=O)[O-])ccc2Cl)[n-]c2cc(-c3ccc(F)cc3)sc21 ZINC000012639906 195069946 /nfs/dbraw/zinc/06/99/46/195069946.db2.gz OMASBULQVBATJR-NVNXTCNLSA-N -1 0 462.289 6.089 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)[C@H]1CCC ZINC000017014730 520599333 /nfs/dbraw/zinc/59/93/33/520599333.db2.gz AEFDHDCVJCRGQK-KCWPFWIISA-N -1 0 492.576 5.653 50 5 JKBARM CCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc21 ZINC000006142739 520721068 /nfs/dbraw/zinc/72/10/68/520721068.db2.gz LAWTZQIWJXYVCA-UHFFFAOYSA-N -1 0 496.541 5.869 50 5 JKBARM COc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl ZINC000016778371 524722075 /nfs/dbraw/zinc/72/20/75/524722075.db2.gz VTMQSQXLCMJHLF-UHFFFAOYSA-N -1 0 499.936 5.053 50 5 JKBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc2c3c(oc2c2ccccc12)CC[C@@H](C(C)(C)C)C3 ZINC000006142747 526087249 /nfs/dbraw/zinc/08/72/49/526087249.db2.gz OCQHQCBXNJJLBJ-QGZVFWFLSA-N -1 0 492.597 6.754 50 5 JKBARM Cn1c(=O)c(-c2c3oc4cc(O)ccc4c3nc3c2c([O-])nn3C2CCCC2)cc2ccccc21 ZINC000095479338 527111084 /nfs/dbraw/zinc/11/10/84/527111084.db2.gz XWXSEZWVCJMJHV-UHFFFAOYSA-N -1 0 466.497 5.376 50 5 JKBARM O=C([O-])c1cc2oc3ccccc3c3ccccc3oc2cc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001099261 553907520 /nfs/dbraw/zinc/90/75/20/553907520.db2.gz XZDLIKPEIIXKPP-UHFFFAOYSA-N -1 0 468.421 6.315 50 5 JKBARM O=C([O-])[C@H](Cc1c2ccccc2cc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002567256 554236295 /nfs/dbraw/zinc/23/62/95/554236295.db2.gz OGLRHZZGDZRSHK-PMERELPUSA-N -1 0 487.555 6.527 50 5 JKBARM O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc2)c1 ZINC000002991551 554421050 /nfs/dbraw/zinc/42/10/50/554421050.db2.gz CVYRCHADQLUNNA-XKZIYDEJSA-N -1 0 490.493 5.109 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000006146752 554510669 /nfs/dbraw/zinc/51/06/69/554510669.db2.gz CAACYGLLVKRWAJ-UHFFFAOYSA-N -1 0 494.554 5.080 50 5 JKBARM CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)oc2cc(=O)ccc-2c3-c2ccccc2C(=O)[O-])cc1 ZINC000008452172 554598182 /nfs/dbraw/zinc/59/81/82/554598182.db2.gz YLRZMLROKXUZIU-UHFFFAOYSA-N -1 0 492.527 6.780 50 5 JKBARM O=C(Nc1ccc(Br)cc1)c1ccc(OC(=S)[N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008856259 554752274 /nfs/dbraw/zinc/75/22/74/554752274.db2.gz HWNDDUKAFWOGQS-UHFFFAOYSA-N -1 0 472.320 5.385 50 5 JKBARM COC(=O)c1c2cc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3c2oc1C(C)(C)C ZINC000008974144 554845470 /nfs/dbraw/zinc/84/54/70/554845470.db2.gz CULINYCEZNOCGR-UHFFFAOYSA-N -1 0 496.541 5.688 50 5 JKBARM CCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc21 ZINC000008974202 554845790 /nfs/dbraw/zinc/84/57/90/554845790.db2.gz UWZNENBSARXMDE-UHFFFAOYSA-N -1 0 496.541 5.869 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2cc3c4c(oc3c3ccccc23)CC[C@H](C)C4)cc1[N+](=O)[O-] ZINC000008974208 554845803 /nfs/dbraw/zinc/84/58/03/554845803.db2.gz IWXBWJXDGISCRY-AWEZNQCLSA-N -1 0 450.516 5.728 50 5 JKBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1 ZINC000009311871 555088658 /nfs/dbraw/zinc/08/86/58/555088658.db2.gz YTUCSPSSQSVBEJ-UHFFFAOYSA-N -1 0 489.435 5.101 50 5 JKBARM Cc1nc(SC(F)F)[n-]c(=O)c1CCC(=O)Nc1c2ccccc2n2c1c1ccccc1nc2C ZINC000010037758 555604047 /nfs/dbraw/zinc/60/40/47/555604047.db2.gz MRLPKPVLYVWULB-UHFFFAOYSA-N -1 0 493.539 5.227 50 5 JKBARM Cc1ccc2c(oc(=O)c3c(-c4c(CO)cnc(C)c4[O-])nc4c5ccccc5oc4c23)c1C ZINC000011865298 555839930 /nfs/dbraw/zinc/83/99/30/555839930.db2.gz ZVSGXBKDJZGIPM-UHFFFAOYSA-N -1 0 452.466 5.426 50 5 JKBARM O=C([O-])c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000012560336 556052296 /nfs/dbraw/zinc/05/22/96/556052296.db2.gz SLQDOJHPBKTUGO-HAAWYONQSA-N -1 0 481.508 5.730 50 5 JKBARM CCc1ccccc1Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012659829 556100521 /nfs/dbraw/zinc/10/05/21/556100521.db2.gz FTVYCFSINBKWDK-UHFFFAOYSA-N -1 0 483.937 5.298 50 5 JKBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@H]3c3ccccc3)C2=O)c(C)c1 ZINC000016971571 556192132 /nfs/dbraw/zinc/19/21/32/556192132.db2.gz OMTYQVAQPCYTCY-HOFKKMOUSA-N -1 0 484.512 5.055 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)[C@H]1CCC ZINC000016976778 556194217 /nfs/dbraw/zinc/19/42/17/556194217.db2.gz KWNCGDRNOUNLFZ-KCWPFWIISA-N -1 0 492.576 5.653 50 5 JKBARM C[C@@H]1CCc2c(oc3c2cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc32)C1 ZINC000027530954 556291426 /nfs/dbraw/zinc/29/14/26/556291426.db2.gz STJGLISOYHGTEB-CYBMUJFWSA-N -1 0 470.934 6.073 50 5 JKBARM CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000013124913 556340455 /nfs/dbraw/zinc/34/04/55/556340455.db2.gz WTIURLIPNRJVDD-HAHDFKILSA-N -1 0 487.512 5.000 50 5 JKBARM CC(C)(C)c1cc(-n2c3ccccc3nc2-c2cc([N+](=O)[O-])ccc2[O-])cc(C(C)(C)C)c1O ZINC000008657909 569592540 /nfs/dbraw/zinc/59/25/40/569592540.db2.gz TYMMFWXDRKMKFF-UHFFFAOYSA-N -1 0 459.546 6.607 50 5 JKBARM COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c([O-])nn4C3CCCC3)c(=O)n(C)c2c1 ZINC000095480804 569724824 /nfs/dbraw/zinc/72/48/24/569724824.db2.gz QONJOWLEYGGBCH-UHFFFAOYSA-N -1 0 496.523 5.385 50 5 JKBARM O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3cccc4ccccc43)c(Cc3ccccc3)[n-]n21 ZINC000100579559 569765185 /nfs/dbraw/zinc/76/51/85/569765185.db2.gz OXCVPADVCDFPQZ-UHFFFAOYSA-N -1 0 472.504 6.009 50 5 JKBARM O=C([O-])c1c(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-] ZINC000039404520 569809808 /nfs/dbraw/zinc/80/98/08/569809808.db2.gz SLQDOJHPBKTUGO-PVTFNEGUSA-N -1 0 481.508 5.730 50 5 JKBARM O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103831160 569838367 /nfs/dbraw/zinc/83/83/67/569838367.db2.gz TZXUXQZKOPRPBC-UHFFFAOYSA-N -1 0 485.209 5.101 50 5 JKBARM CN(C(=O)c1sc2cc(C(=O)[O-])ccc2c1Cl)c1ccc2sc3ccccc3c(=O)c2c1 ZINC000215972378 569877830 /nfs/dbraw/zinc/87/78/30/569877830.db2.gz NYLAHGHBQLTWLO-UHFFFAOYSA-N -1 0 479.966 6.258 50 5 JKBARM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)o2)cc1Cl ZINC000002988960 194196006 /nfs/dbraw/zinc/19/60/06/194196006.db2.gz CRPPMOURDIUITC-GRSHGNNSSA-N -1 0 484.873 5.443 50 5 JKBARM CCOc1ccc(-n2c3nc(SCc4cccc([N+](=O)[O-])c4)[n-]c(=O)c3sc2=S)cc1 ZINC000003027164 194211799 /nfs/dbraw/zinc/21/17/99/194211799.db2.gz ACPBXEGAAVHIFX-UHFFFAOYSA-N -1 0 472.573 5.104 50 5 JKBARM CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])c(C(C)(C)CC)c1 ZINC000004014689 194369848 /nfs/dbraw/zinc/36/98/48/194369848.db2.gz KJHPHKPXHIRAMM-UHFFFAOYSA-N -1 0 456.583 6.473 50 5 JKBARM O=C([O-])c1cc2oc3ccccc3c3ccccc3oc2cc1C(=O)Nc1ccc(Cl)cc1 ZINC000002079628 554026096 /nfs/dbraw/zinc/02/60/96/554026096.db2.gz YRYAGCOLTMXMRE-UHFFFAOYSA-N -1 0 457.869 7.061 50 5 JKBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-] ZINC000002143929 554065314 /nfs/dbraw/zinc/06/53/14/554065314.db2.gz UFLJNBBYHNCVRY-UHFFFAOYSA-N -1 0 465.896 5.108 50 5 JKBARM O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000002143916 554065336 /nfs/dbraw/zinc/06/53/36/554065336.db2.gz BPHUVJGDKIWBLU-UHFFFAOYSA-N -1 0 488.896 6.219 50 5 JKBARM Cc1ccc(C)c(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000002401732 554186392 /nfs/dbraw/zinc/18/63/92/554186392.db2.gz OQKVYZLLZDOIGS-UHFFFAOYSA-N -1 0 483.937 5.353 50 5 JKBARM O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003081016 554425427 /nfs/dbraw/zinc/42/54/27/554425427.db2.gz SXMTYTOETZUURX-UHFFFAOYSA-N -1 0 458.468 5.812 50 5 JKBARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000006166548 554514035 /nfs/dbraw/zinc/51/40/35/554514035.db2.gz QIOODCBSHGKEBI-UHFFFAOYSA-N -1 0 469.910 5.044 50 5 JKBARM O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3cccc(Sc4ccccc4)c3)[nH]2)c1 ZINC000006446742 554540963 /nfs/dbraw/zinc/54/09/63/554540963.db2.gz HQMCDKZUYNXSCK-UHFFFAOYSA-N -1 0 465.534 7.176 50 5 JKBARM CC(C)(C)[C@@H]1CC[C@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1 ZINC000008974188 554845801 /nfs/dbraw/zinc/84/58/01/554845801.db2.gz UTHVRYMNNMKNFX-FBJLLXQBSA-N -1 0 480.586 6.240 50 5 JKBARM CC(C)(C)[C@@H]1CC[C@@H]2Oc3c(cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)[C@@H]2C1 ZINC000008974192 554845837 /nfs/dbraw/zinc/84/58/37/554845837.db2.gz UTHVRYMNNMKNFX-YOJAFSQSSA-N -1 0 480.586 6.240 50 5 JKBARM O=C([O-])c1cc2oc3ccccc3c3ccccc3oc2cc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008994587 554854575 /nfs/dbraw/zinc/85/45/75/554854575.db2.gz YMBIHYXWSROERI-UHFFFAOYSA-N -1 0 468.421 6.315 50 5 JKBARM O=C([O-])c1cc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc2ccc(Cl)cc21 ZINC000009489388 555264107 /nfs/dbraw/zinc/26/41/07/555264107.db2.gz MCTRWNJWBOFYFK-DUXPYHPUSA-N -1 0 455.253 6.578 50 5 JKBARM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc2c(c1)OCCO2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009518518 555313579 /nfs/dbraw/zinc/31/35/79/555313579.db2.gz GXJVQKRKFDSBLC-UHFFFAOYSA-N -1 0 493.859 5.270 50 5 JKBARM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2Cl)c1 ZINC000009526096 555319887 /nfs/dbraw/zinc/31/98/87/555319887.db2.gz OVSOWAQMJYLPLX-UHFFFAOYSA-N -1 0 473.938 5.227 50 5 JKBARM Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1 ZINC000013739579 555607095 /nfs/dbraw/zinc/60/70/95/555607095.db2.gz TUZVYQDYGIFYJY-IBGZPJMESA-N -1 0 476.432 5.939 50 5 JKBARM O=C1CCSc2ccc(S(=O)(=O)[N-]c3cc(SC4CCCCC4)cc([N+](=O)[O-])c3)cc2N1 ZINC000015732081 555976002 /nfs/dbraw/zinc/97/60/02/555976002.db2.gz RRPSTYWRNXURBZ-UHFFFAOYSA-N -1 0 493.632 5.255 50 5 JKBARM Cc1ccc(Sc2ccc(/C=C/c3ccc4c(Cl)cc(Cl)c([O-])c4n3)cc2[N+](=O)[O-])cc1 ZINC000015978516 556098526 /nfs/dbraw/zinc/09/85/26/556098526.db2.gz ZWTAMBPCLWVUAF-GQCTYLIASA-N -1 0 483.376 7.785 50 5 JKBARM CCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)[C@H]1CC ZINC000017028386 556207281 /nfs/dbraw/zinc/20/72/81/556207281.db2.gz QPSPXPBDNQUPDE-YKSBVNFPSA-N -1 0 484.940 5.217 50 5 JKBARM O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000025693242 556230218 /nfs/dbraw/zinc/23/02/18/556230218.db2.gz KSJUFXZVWQAWQO-UHFFFAOYSA-N -1 0 458.468 5.812 50 5 JKBARM O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)ccc1Cl ZINC000017250130 556247822 /nfs/dbraw/zinc/24/78/22/556247822.db2.gz FEAPGFHWUWBZRI-UHFFFAOYSA-N -1 0 490.328 5.389 50 5 JKBARM O=[N+]([O-])c1ccc(Oc2ccc(F)cc2Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000013063424 556260166 /nfs/dbraw/zinc/26/01/66/556260166.db2.gz IEDOLBZZQRAKKB-UHFFFAOYSA-N -1 0 457.266 5.634 50 5 JKBARM CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000096115335 569734579 /nfs/dbraw/zinc/73/45/79/569734579.db2.gz OADRZNDCZGXQQZ-UHFFFAOYSA-N -1 0 453.454 6.242 50 5 biogenic JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)[C@H]1CCC ZINC000105799063 569853445 /nfs/dbraw/zinc/85/34/45/569853445.db2.gz MXUQDSQHKAZUFL-ATIYNZHBSA-N -1 0 494.548 5.044 50 5 JKBARM O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[n-]n21 ZINC000106616565 569854380 /nfs/dbraw/zinc/85/43/80/569854380.db2.gz GUUWHOSUKOCRHG-UHFFFAOYSA-N -1 0 456.889 5.509 50 5 in-vitro JKBARM Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000229951647 570042687 /nfs/dbraw/zinc/04/26/87/570042687.db2.gz XRNUNXKWWYCCAH-YTFSRNRJSA-N -1 0 495.894 5.055 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)[C@H]1CCC ZINC000245324854 570064117 /nfs/dbraw/zinc/06/41/17/570064117.db2.gz APQABWGNSBLSMG-ATIYNZHBSA-N -1 0 494.548 5.044 50 5 JKBARM CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)[C@H]1CCC ZINC000245327766 570065552 /nfs/dbraw/zinc/06/55/52/570065552.db2.gz QTRGXRJXNDGICW-ATIYNZHBSA-N -1 0 478.549 5.344 50 5 JKBARM