smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000000754816 960456776 /nfs/dbraw/zinc/45/67/76/960456776.db2.gz VINRPVFEYCWQFE-UHFFFAOYSA-N 0 1 411.439 3.956 50 5 HHBAMN CN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 ZINC000004983404 132297767 /nfs/dbraw/zinc/29/77/67/132297767.db2.gz FYXDQNJWQXPNJB-UHFFFAOYSA-N 0 1 406.442 3.859 50 5 HHBAMN CC(C)N1CCc2c(sc3c2C(=O)N[C@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000004554047 558721272 /nfs/dbraw/zinc/72/12/72/558721272.db2.gz YAQFDGRMMIEVQF-KRWDZBQOSA-N 0 1 416.459 3.580 50 5 HHBAMN O=C(Nc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccs1 ZINC000006270516 569035972 /nfs/dbraw/zinc/03/59/72/569035972.db2.gz PHAFTFXGVKDSQE-UHFFFAOYSA-N 0 1 403.441 3.709 50 5 HHBAMN CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000005068970 536424831 /nfs/dbraw/zinc/42/48/31/536424831.db2.gz YLBZGOGGPRBEQK-UHFFFAOYSA-N 0 1 406.442 3.859 50 5 HHBAMN CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000058434979 568918889 /nfs/dbraw/zinc/91/88/89/568918889.db2.gz VAVDTAPEUPVYKJ-HNNXBMFYSA-N 0 1 415.469 3.759 50 5 HHBAMN COc1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)cc1[N+](=O)[O-] ZINC000006616572 569074664 /nfs/dbraw/zinc/07/46/64/569074664.db2.gz LVYKFFZIJMIJCV-QGZVFWFLSA-N 0 1 402.476 3.860 50 5 HHBAMN O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(F)(F)F ZINC000170614591 569247150 /nfs/dbraw/zinc/24/71/50/569247150.db2.gz NICAHBUCGUENLF-RBUKOAKNSA-N 0 1 421.419 3.564 50 5 HHBAMN O=C1Nc2ccc(F)cc2[C@]12N[C@H](c1ccccc1)C([N+](=O)[O-])[C@H]2c1ccccc1 ZINC000252427022 569285216 /nfs/dbraw/zinc/28/52/16/569285216.db2.gz ROOZGBRVYQBIBP-YYTDSSBASA-N 0 1 403.413 3.747 50 5 HHBAMN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1c(C)c(C)ccc1[N+](=O)[O-] ZINC000225465709 569398914 /nfs/dbraw/zinc/39/89/14/569398914.db2.gz WDNFPKPTRNEXSP-MJGOQNOKSA-N 0 1 415.515 3.517 50 5 HHBAMN O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCc2ccccc21 ZINC000009096760 571221086 /nfs/dbraw/zinc/22/10/86/571221086.db2.gz FJMQHWAQMJLPRW-UHFFFAOYSA-N 0 1 423.450 3.599 50 5 HHBAMN COc1ccc(CCN(C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC000032753304 523941039 /nfs/dbraw/zinc/94/10/39/523941039.db2.gz GKJWMRSIMPNCAF-AWEZNQCLSA-N 0 1 412.446 3.898 50 5 HHBAMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3[C@@H](C)CC3(C)C)cc2)cc1[N+](=O)[O-] ZINC000048312050 568437057 /nfs/dbraw/zinc/43/70/57/568437057.db2.gz NWKGLSGPSGJWJK-AWEZNQCLSA-N 0 1 417.487 3.717 50 5 HHBAMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001185499 568821850 /nfs/dbraw/zinc/82/18/50/568821850.db2.gz AWMLFTWEBOTDID-UHFFFAOYSA-N 0 1 411.439 3.956 50 5 HHBAMN O=C(CCCNc1ccccc1[N+](=O)[O-])NC[C@@H](c1ccco1)N1CCCCC1 ZINC000058050720 568880247 /nfs/dbraw/zinc/88/02/47/568880247.db2.gz MWQRAHCRDCTFEZ-IBGZPJMESA-N 0 1 400.479 3.723 50 5 HHBAMN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000016039097 569028101 /nfs/dbraw/zinc/02/81/01/569028101.db2.gz VSFJRMLOGUIBII-WJFTUGDTSA-N 0 1 414.259 3.540 50 5 HHBAMN CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000004688526 536424533 /nfs/dbraw/zinc/42/45/33/536424533.db2.gz ABUFUXDAZZNBEM-UHFFFAOYSA-N 0 1 423.517 3.589 50 5 HHBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000014137180 559153073 /nfs/dbraw/zinc/15/30/73/559153073.db2.gz DQESMZKXKBHEKB-UHFFFAOYSA-N 0 1 419.850 3.773 50 5 HHBAMN COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000015011007 560759185 /nfs/dbraw/zinc/75/91/85/560759185.db2.gz MSLKKNDENLLYNJ-ATVHPVEESA-N 0 1 414.439 3.978 50 5 HHBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2nc(N3CCCC3)sc2c1 ZINC000012604765 568870737 /nfs/dbraw/zinc/87/07/37/568870737.db2.gz RQYRQGLWAPENLA-UHFFFAOYSA-N 0 1 418.500 3.914 50 5 HHBAMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2)cc1 ZINC000003326011 568881180 /nfs/dbraw/zinc/88/11/80/568881180.db2.gz NITAMSYAXCUEGS-UHFFFAOYSA-N 0 1 419.850 3.773 50 5 HHBAMN C[C@@H](CNC(=O)OC(C)(C)C)N(C)Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000170591394 569240602 /nfs/dbraw/zinc/24/06/02/569240602.db2.gz HHZJHHFVAZCACV-NSHDSACASA-N 0 1 402.289 3.702 50 5 HHBAMN O=C1Nc2ccc(F)cc2[C@]12N[C@H](c1ccccc1)C([N+](=O)[O-])[C@@H]2c1ccccc1 ZINC000017150039 569275705 /nfs/dbraw/zinc/27/57/05/569275705.db2.gz ROOZGBRVYQBIBP-OQLXKQOESA-N 0 1 403.413 3.747 50 5 HHBAMN CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000058434976 568918795 /nfs/dbraw/zinc/91/87/95/568918795.db2.gz VAVDTAPEUPVYKJ-OAHLLOKOSA-N 0 1 415.469 3.759 50 5 HHBAMN O=c1oc2c(cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)s1 ZINC000004149941 568946289 /nfs/dbraw/zinc/94/62/89/568946289.db2.gz OLDWTWXAOQXJAS-UHFFFAOYSA-N 0 1 402.409 3.717 50 5 HHBAMN COc1ccc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]c2c1 ZINC000010059982 569395121 /nfs/dbraw/zinc/39/51/21/569395121.db2.gz QIJZSXUCHNYFRO-UHFFFAOYSA-N 0 1 415.456 3.820 50 5 HHBAMN O=c1[nH]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000098052718 969186236 /nfs/dbraw/zinc/18/62/36/969186236.db2.gz JTYPWCVMZDPROU-CLFYSBASSA-N 0 1 404.426 3.525 50 5 HHBAMN O=c1[nH]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000098052718 969186240 /nfs/dbraw/zinc/18/62/40/969186240.db2.gz JTYPWCVMZDPROU-CLFYSBASSA-N 0 1 404.426 3.525 50 5 HHBAMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] ZINC000024579591 560859374 /nfs/dbraw/zinc/85/93/74/560859374.db2.gz DSXWVARRVDFZOM-OAHLLOKOSA-N 0 1 417.487 3.719 50 5 HHBAMN O=C(Nc1ccc(N2CCCN(Cc3ccccc3[N+](=O)[O-])CC2)nc1)C1CCCC1 ZINC000034681735 568733717 /nfs/dbraw/zinc/73/37/17/568733717.db2.gz NKPGRYCJBASIIC-UHFFFAOYSA-N 0 1 423.517 3.831 50 5 HHBAMN CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000003832830 568927164 /nfs/dbraw/zinc/92/71/64/568927164.db2.gz NNOHEQGDSBEQHA-UHFFFAOYSA-N 0 1 404.400 3.627 50 5 HHBAMN CCN(CC)C(=O)Nc1ccc([C@@H](C)NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000084770973 568958670 /nfs/dbraw/zinc/95/86/70/568958670.db2.gz PGJODSLOKUIUQK-CYBMUJFWSA-N 0 1 424.461 3.836 50 5 HHBAMN CSCC[C@@H](NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc21)c1nc2ccccc2[nH]1 ZINC000032350240 525553415 /nfs/dbraw/zinc/55/34/15/525553415.db2.gz VMLXYZFFJDPHEL-MRXNPFEDSA-N 0 1 410.459 3.572 50 5 HHBAMN COc1cc2c(cc1OC)C1(CCCC1)CN(C[C@@H](O)c1cccc([N+](=O)[O-])c1)C2 ZINC000004964919 559217431 /nfs/dbraw/zinc/21/74/31/559217431.db2.gz LPZFXWUAMOVUAH-HXUWFJFHSA-N 0 1 412.486 3.973 50 5 HHBAMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 ZINC000000792989 568478341 /nfs/dbraw/zinc/47/83/41/568478341.db2.gz IMLVTVCJFMDHFQ-UHFFFAOYSA-N 0 1 411.439 3.956 50 5 HHBAMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc12 ZINC000020114356 568589299 /nfs/dbraw/zinc/58/92/99/568589299.db2.gz SQNUXYBRPYDUJU-UHFFFAOYSA-N 0 1 419.485 3.764 50 5 HHBAMN CCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c3cnccc23)cc1 ZINC000095457200 568618072 /nfs/dbraw/zinc/61/80/72/568618072.db2.gz AIOUEOMHNZHBFI-UHFFFAOYSA-N 0 1 415.427 3.511 50 5 HHBAMN O=[N+]([O-])c1cccc(-c2n[nH]c(Sc3ncnc4c3cnn4-c3ccccc3)n2)c1 ZINC000096572276 568761368 /nfs/dbraw/zinc/76/13/68/568761368.db2.gz FKBCTZWNRRDXFW-UHFFFAOYSA-N 0 1 416.426 3.660 50 5 HHBAMN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@@H]2c3ccccc3C=NN21 ZINC000248382036 568917848 /nfs/dbraw/zinc/91/78/48/568917848.db2.gz VSFJRMLOGUIBII-RDGPPVDQSA-N 0 1 414.259 3.540 50 5 HHBAMN CCc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)n2)cc1 ZINC000008483957 571054983 /nfs/dbraw/zinc/05/49/83/571054983.db2.gz DKABEXALXNDDDW-UHFFFAOYSA-N 0 1 413.459 3.682 50 5 HHBAMN O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000008776461 961596675 /nfs/dbraw/zinc/59/66/75/961596675.db2.gz SWASDEDGCVBLPR-SFHVURJKSA-N 0 1 400.504 3.798 50 5 HHBAMN COc1ccc(-c2n[nH]c(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000012554428 536530418 /nfs/dbraw/zinc/53/04/18/536530418.db2.gz APMUQNHZQFMDGB-UHFFFAOYSA-N 0 1 422.445 3.631 50 5 HHBAMN Cn1c(/C=C/C=C/CN2CCN(Cc3ccccc3)CC2)nc2ccc([N+](=O)[O-])cc21 ZINC000004754950 559048684 /nfs/dbraw/zinc/04/86/84/559048684.db2.gz GQYDQBSDOPYKIF-ASVGJQBISA-N 0 1 417.513 3.869 50 5 HHBAMN Cc1ccc(C(=O)C2CCN(C(=O)c3[nH]nc4ccc([N+](=O)[O-])cc43)CC2)c(C)c1 ZINC000024456996 560826366 /nfs/dbraw/zinc/82/63/66/560826366.db2.gz FYUVJZFIAWYDRC-UHFFFAOYSA-N 0 1 406.442 3.823 50 5 HHBAMN CN(C)[C@@H](CNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccs1 ZINC000022356876 568766886 /nfs/dbraw/zinc/76/68/86/568766886.db2.gz WESHEAXBGGXZGW-SFHVURJKSA-N 0 1 402.520 3.679 50 5 HHBAMN O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(OCC(F)(F)F)c1 ZINC000002762770 568807261 /nfs/dbraw/zinc/80/72/61/568807261.db2.gz AKAIRICJONLOSO-UHFFFAOYSA-N 0 1 410.757 3.990 50 5 HHBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1N1CCCC1 ZINC000015174121 568818523 /nfs/dbraw/zinc/81/85/23/568818523.db2.gz GLYWTNCHVULSIB-UHFFFAOYSA-N 0 1 413.402 3.597 50 5 HHBAMN O=C(COc1ccc(Cl)cc1Br)Nc1ccc([N+](=O)[O-])cc1O ZINC000005938098 568831194 /nfs/dbraw/zinc/83/11/94/568831194.db2.gz VBYPPJFUXJSJDH-UHFFFAOYSA-N 0 1 401.600 3.734 50 5 HHBAMN O=C1Nc2ccc(F)cc2[C@]12N[C@H](c1ccccc1)C([N+](=O)[O-])[C@H]2c1ccccc1 ZINC000252427021 569285203 /nfs/dbraw/zinc/28/52/03/569285203.db2.gz ROOZGBRVYQBIBP-CUDBPUKSSA-N 0 1 403.413 3.747 50 5 HHBAMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1ccccc1 ZINC000009356523 571251262 /nfs/dbraw/zinc/25/12/62/571251262.db2.gz BLQKXZNGMHGHMD-UHFFFAOYSA-N 0 1 415.402 3.787 50 5 HHBAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000004791960 132288853 /nfs/dbraw/zinc/28/88/53/132288853.db2.gz ZCWPRSQUFRDSME-UHFFFAOYSA-N 0 1 417.897 3.582 50 5 HHBAMN O=[N+]([O-])c1ccc(NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc1 ZINC000032827763 527363564 /nfs/dbraw/zinc/36/35/64/527363564.db2.gz HYTFWJNDVLVBKU-UHFFFAOYSA-N 0 1 409.412 3.633 50 5 HHBAMN COc1cc(C(=O)Nc2c(C)noc2-c2ccccc2)c([N+](=O)[O-])c(OC)c1OC ZINC000095941698 568662254 /nfs/dbraw/zinc/66/22/54/568662254.db2.gz LDUJPMJFOFQSTA-UHFFFAOYSA-N 0 1 413.386 3.836 50 5 HHBAMN O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cs1 ZINC000002910473 568815716 /nfs/dbraw/zinc/81/57/16/568815716.db2.gz YQOPXFDGEXWIBZ-UHFFFAOYSA-N 0 1 403.441 3.709 50 5 HHBAMN CCOC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000004275295 568962344 /nfs/dbraw/zinc/96/23/44/568962344.db2.gz FMOBBALRLKURAI-UHFFFAOYSA-N 0 1 421.475 3.838 50 5 HHBAMN O=C(/C=C/c1ccc(Br)cc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000009313319 571247275 /nfs/dbraw/zinc/24/72/75/571247275.db2.gz FAZBJWYGFLNLQO-FPYGCLRLSA-N 0 1 422.260 3.589 50 5 HHBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000009518923 571265618 /nfs/dbraw/zinc/26/56/18/571265618.db2.gz SWTKATWMEYSKDC-UHFFFAOYSA-N 0 1 416.484 3.673 50 5 HHBAMN CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc4c(cc2[N+](=O)[O-])OCO4)N3)C1 ZINC000004554049 558721299 /nfs/dbraw/zinc/72/12/99/558721299.db2.gz YAQFDGRMMIEVQF-QGZVFWFLSA-N 0 1 416.459 3.580 50 5 HHBAMN CCn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020893240 568648415 /nfs/dbraw/zinc/64/84/15/568648415.db2.gz GVDUYIJSKRTZLF-UHFFFAOYSA-N 0 1 423.473 3.578 50 5 HHBAMN O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(CN[C@@H]2CCCS(=O)(=O)C2)cc1 ZINC000078823246 569420796 /nfs/dbraw/zinc/42/07/96/569420796.db2.gz FTQVOBNFPZNXOO-OAHLLOKOSA-N 0 1 410.879 3.707 50 5 HHBAMN O=[N+]([O-])c1cccc(CNc2nc(-c3ccco3)nn2C(O)=COc2ccccc2)c1 ZINC000009667698 571278213 /nfs/dbraw/zinc/27/82/13/571278213.db2.gz CBRCAOTTYBNFBF-UHFFFAOYSA-N 0 1 419.397 3.778 50 5 HHBAMN Cc1[nH]nc2c1[C@H](c1cccc([N+](=O)[O-])c1)N(CCc1c[nH]c3ccccc13)C2=O ZINC000013730254 558861292 /nfs/dbraw/zinc/86/12/92/558861292.db2.gz SNVPRVUXFGSKKP-NRFANRHFSA-N 0 1 401.426 3.896 50 5 HHBAMN O=[N+]([O-])c1ccc(Nc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 ZINC000012540706 568848561 /nfs/dbraw/zinc/84/85/61/568848561.db2.gz LONVNIQGEYEZRA-UHFFFAOYSA-N 0 1 402.432 3.654 50 5 HHBAMN O=c1[nH]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000089835016 969038736 /nfs/dbraw/zinc/03/87/36/969038736.db2.gz JTYPWCVMZDPROU-VQHVLOKHSA-N 0 1 404.426 3.525 50 5 HHBAMN O=c1[nH]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000089835016 969038740 /nfs/dbraw/zinc/03/87/40/969038740.db2.gz JTYPWCVMZDPROU-VQHVLOKHSA-N 0 1 404.426 3.525 50 5 HHBAMN CS(=O)(=O)Nc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000010265587 571298772 /nfs/dbraw/zinc/29/87/72/571298772.db2.gz WONZOXBJVUZZQZ-UHFFFAOYSA-N 0 1 423.446 3.675 50 5 HHBAMN O=C(NCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1cccc(Cl)c1 ZINC000005063614 132300105 /nfs/dbraw/zinc/30/01/05/132300105.db2.gz XDGOPORYJSDYOQ-UHFFFAOYSA-N 0 1 417.897 3.582 50 5 HHBAMN O=[N+]([O-])c1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccncc21 ZINC000012643443 132365628 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CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000003258011 568868656 /nfs/dbraw/zinc/86/86/56/568868656.db2.gz WGBPTZJHBSYIQT-INIZCTEOSA-N 0 1 401.806 3.577 50 5 HHBAMN Cc1[nH]nc2c1[C@@H](c1cccc([N+](=O)[O-])c1)N(CCc1c[nH]c3ccccc13)C2=O ZINC000013730257 558861275 /nfs/dbraw/zinc/86/12/75/558861275.db2.gz SNVPRVUXFGSKKP-OAQYLSRUSA-N 0 1 401.426 3.896 50 5 HHBAMN CCOc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])[nH]c2c1 ZINC000004830391 559157329 /nfs/dbraw/zinc/15/73/29/559157329.db2.gz WWXRWCQSBDTLFO-UHFFFAOYSA-N 0 1 402.432 3.609 50 5 HHBAMN O=C(NC1CCCCCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005062416 559239569 /nfs/dbraw/zinc/23/95/69/559239569.db2.gz BBDKHNRTZJXYLJ-UHFFFAOYSA-N 0 1 417.487 3.848 50 5 HHBAMN CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n[nH]2)cc1 ZINC000020531689 568627209 /nfs/dbraw/zinc/62/72/09/568627209.db2.gz GSHAQXAWQSCRKL-UHFFFAOYSA-N 0 1 405.458 3.510 50 5 HHBAMN 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569247161 /nfs/dbraw/zinc/24/71/61/569247161.db2.gz NICAHBUCGUENLF-RTBURBONSA-N 0 1 421.419 3.564 50 5 HHBAMN O=C1Nc2ccc(F)cc2[C@]12N[C@H](c1ccccc1)C([N+](=O)[O-])[C@@H]2c1ccccc1 ZINC000252427023 569285208 /nfs/dbraw/zinc/28/52/08/569285208.db2.gz ROOZGBRVYQBIBP-ZZLPTCMGSA-N 0 1 403.413 3.747 50 5 HHBAMN Cc1sc(C(=O)NCc2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)cc1[N+](=O)[O-] ZINC000040087450 571157853 /nfs/dbraw/zinc/15/78/53/571157853.db2.gz UMHOBLWZVBBPNS-ZIAGYGMSSA-N 0 1 403.504 3.504 50 5 HHBAMN COc1ccc(CCN(C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC000032753305 523941027 /nfs/dbraw/zinc/94/10/27/523941027.db2.gz GKJWMRSIMPNCAF-CQSZACIVSA-N 0 1 412.446 3.898 50 5 HHBAMN O=C(CN(CCCO)[C@@H]1CCCc2ccccc21)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000072308760 558771339 /nfs/dbraw/zinc/77/13/39/558771339.db2.gz GTCFWRQJIDYMBF-LJQANCHMSA-N 0 1 417.893 3.949 50 5 HHBAMN O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000001196984 568822641 /nfs/dbraw/zinc/82/26/41/568822641.db2.gz XRDQKXCKODFXIC-UHFFFAOYSA-N 0 1 415.402 3.787 50 5 HHBAMN COc1cccc([C@@H](CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)N2CCCC2)c1 ZINC000012533572 568844622 /nfs/dbraw/zinc/84/46/22/568844622.db2.gz NANVMWSNXIIPIS-JOCHJYFZSA-N 0 1 424.501 3.745 50 5 HHBAMN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000006147007 569014663 /nfs/dbraw/zinc/01/46/63/569014663.db2.gz NNBBJCQBTKPRCS-UHFFFAOYSA-N 0 1 415.402 3.787 50 5 HHBAMN CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000040115874 571173464 /nfs/dbraw/zinc/17/34/64/571173464.db2.gz WYTGWAZWQBAHCD-MOPGFXCFSA-N 0 1 410.861 3.816 50 5 HHBAMN COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000014137178 559153134 /nfs/dbraw/zinc/15/31/34/559153134.db2.gz DFDLHEIQRAQNOA-UHFFFAOYSA-N 0 1 419.850 3.773 50 5 HHBAMN CC1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1 ZINC000020893171 568647398 /nfs/dbraw/zinc/64/73/98/568647398.db2.gz HCNNEZQEQPFMAC-UHFFFAOYSA-N 0 1 407.474 3.966 50 5 HHBAMN COc1cccc([C@H](CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)N2CCCC2)c1 ZINC000012533573 568844606 /nfs/dbraw/zinc/84/46/06/568844606.db2.gz NANVMWSNXIIPIS-QFIPXVFZSA-N 0 1 424.501 3.745 50 5 HHBAMN CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)[N@H+]3CCC[C@H](C)C3)c([O-])n2n1 ZINC000036104730 569092711 /nfs/dbraw/zinc/09/27/11/569092711.db2.gz HXNJHMNIUSWTLS-BLLLJJGKSA-N 0 1 401.492 3.788 50 5 HHBAMN Cc1c(CN2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)cccc1[N+](=O)[O-] ZINC000072311993 558798765 /nfs/dbraw/zinc/79/87/65/558798765.db2.gz SCJNZXJJBNPYES-UHFFFAOYSA-N 0 1 413.909 3.912 50 5 HHBAMN COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000003878306 568928547 /nfs/dbraw/zinc/92/85/47/568928547.db2.gz DVFZZXGPNCNGNM-UHFFFAOYSA-N 0 1 424.818 3.890 50 5 HHBAMN NC(=O)c1ccc(CNC2(c3cccc(Br)c3)CCC2)c([N+](=O)[O-])c1 ZINC000084363378 568947497 /nfs/dbraw/zinc/94/74/97/568947497.db2.gz PLEUSXYHVBPUEX-UHFFFAOYSA-N 0 1 404.264 3.625 50 5 HHBAMN CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000012772536 568952754 /nfs/dbraw/zinc/95/27/54/568952754.db2.gz BNFRGPFUZNSQDX-UHFFFAOYSA-N 0 1 411.458 3.731 50 5 HHBAMN CCOc1ccc2nc(SCC(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])[nH]c2c1 ZINC000006187306 569029467 /nfs/dbraw/zinc/02/94/67/569029467.db2.gz VLSKDMPRUOZIDW-UHFFFAOYSA-N 0 1 416.459 3.999 50 5 HHBAMN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1[N+](=O)[O-] ZINC000016227691 569030110 /nfs/dbraw/zinc/03/01/10/569030110.db2.gz OIJJODYICORGBM-UHFFFAOYSA-N 0 1 416.242 3.743 50 5 HHBAMN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000009312882 571247084 /nfs/dbraw/zinc/24/70/84/571247084.db2.gz VSFJRMLOGUIBII-MANSERQUSA-N 0 1 414.259 3.540 50 5 HHBAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004126164 132271910 /nfs/dbraw/zinc/27/19/10/132271910.db2.gz AIISZFULFGZXSG-UHFFFAOYSA-N 0 1 417.897 3.582 50 5 HHBAMN COc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc([N+](=O)[O-])c1O ZINC000005329674 132304883 /nfs/dbraw/zinc/30/48/83/132304883.db2.gz 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HHBAMN O=C(c1ccccc1)c1ccc(N2CCC(CCN3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000058134345 568889956 /nfs/dbraw/zinc/88/99/56/568889956.db2.gz GWAAMPYAKJSJMW-UHFFFAOYSA-N 0 1 423.513 3.765 50 5 HHBAMN CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012765617 568948334 /nfs/dbraw/zinc/94/83/34/568948334.db2.gz LDINILNHMOFZMC-UHFFFAOYSA-N 0 1 408.380 3.618 50 5 HHBAMN CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@H]1CC1[N+](=O)[O-] ZINC000040115881 571173627 /nfs/dbraw/zinc/17/36/27/571173627.db2.gz WYTGWAZWQBAHCD-RBUKOAKNSA-N 0 1 410.861 3.816 50 5 HHBAMN CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000040115879 571173752 /nfs/dbraw/zinc/17/37/52/571173752.db2.gz WYTGWAZWQBAHCD-RTBURBONSA-N 0 1 410.861 3.816 50 5 HHBAMN Cc1cc(NS(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)ccc1Br ZINC000020491893 568614701 /nfs/dbraw/zinc/61/47/01/568614701.db2.gz UEEHMXAZMMPFAG-UHFFFAOYSA-N 0 1 410.249 3.948 50 5 HHBAMN 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O=C(c1ccc([N+](=O)[O-])cc1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000014139469 559153212 /nfs/dbraw/zinc/15/32/12/559153212.db2.gz ATWDAZLRZGEQNF-UHFFFAOYSA-N 0 1 407.392 3.962 50 5 HHBAMN COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000005121675 559248479 /nfs/dbraw/zinc/24/84/79/559248479.db2.gz NNJFKSRWKVWIQO-UHFFFAOYSA-N 0 1 414.487 3.730 50 5 HHBAMN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n[nH]2)cc1C ZINC000020531692 568627205 /nfs/dbraw/zinc/62/72/05/568627205.db2.gz MWDXXMNDVDMRGP-UHFFFAOYSA-N 0 1 405.458 3.564 50 5 HHBAMN O=[N+]([O-])c1cccc(NS(=O)(=O)c2cccc3cncc(Br)c32)c1 ZINC000328594305 569415793 /nfs/dbraw/zinc/41/57/93/569415793.db2.gz YRKGWOLMCRTVMO-UHFFFAOYSA-N 0 1 408.233 3.706 50 5 HHBAMN COc1ccc(C2=NC(=O)C(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000009633172 571275013 /nfs/dbraw/zinc/27/50/13/571275013.db2.gz AWXPDAJPFHRIHK-HNNXBMFYSA-N 0 1 419.846 3.674 50 5 HHBAMN CN(C)[C@H](CNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccs1 ZINC000022356878 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O=[N+]([O-])c1ccc(N[C@@H](c2nnc[nH]2)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000096011402 568683951 /nfs/dbraw/zinc/68/39/51/568683951.db2.gz POLCVAMYKGJKKR-CQSZACIVSA-N 0 1 408.296 3.841 50 5 HHBAMN Cc1ccc(CN2CCCN(C(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000021445261 568702308 /nfs/dbraw/zinc/70/23/08/568702308.db2.gz YGCWUUXHGJGRDT-UHFFFAOYSA-N 0 1 408.502 3.826 50 5 HHBAMN COc1ccc([C@H](CNC(=O)c2ccc(SC)c([N+](=O)[O-])c2)N2CCCC2)cc1 ZINC000003444762 568904293 /nfs/dbraw/zinc/90/42/93/568904293.db2.gz NLKZUEONFBXNSD-IBGZPJMESA-N 0 1 415.515 3.892 50 5 HHBAMN CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1CCc2ccccc21 ZINC000029482298 522508843 /nfs/dbraw/zinc/50/88/43/522508843.db2.gz CZYZEZYWRCYDJZ-KRWDZBQOSA-N 0 1 404.264 3.915 50 5 HHBAMN CCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)[nH]c2c1 ZINC000004830393 559157317 /nfs/dbraw/zinc/15/73/17/559157317.db2.gz NSEXKLHYFJUUBA-UHFFFAOYSA-N 0 1 402.432 3.609 50 5 HHBAMN C[C@@H](CNC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000048342711 568440647 /nfs/dbraw/zinc/44/06/47/568440647.db2.gz SCZYEMGHOGMKPI-AWEZNQCLSA-N 0 1 421.419 3.719 50 5 HHBAMN O=[N+]([O-])c1ccc(O)c(Nc2cc(Nc3ccc(O)cc3)c3nonc3c2[N+](=O)[O-])c1 ZINC000019606432 569425009 /nfs/dbraw/zinc/42/50/09/569425009.db2.gz BUSKQKWGBCESSM-UHFFFAOYSA-N 0 1 424.329 3.938 50 5 HHBAMN CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@H]1CC1[N+](=O)[O-] ZINC000040115876 571173434 /nfs/dbraw/zinc/17/34/34/571173434.db2.gz WYTGWAZWQBAHCD-OALUTQOASA-N 0 1 410.861 3.816 50 5 HHBAMN COc1cc2c(cc1OC)C1(CCCC1)CN(C[C@H](O)c1cccc([N+](=O)[O-])c1)C2 ZINC000004964916 559217425 /nfs/dbraw/zinc/21/74/25/559217425.db2.gz LPZFXWUAMOVUAH-FQEVSTJZSA-N 0 1 412.486 3.973 50 5 HHBAMN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n[nH]2)c(C)c1 ZINC000020531695 568627237 /nfs/dbraw/zinc/62/72/37/568627237.db2.gz HGRNRWGFRZYNAT-UHFFFAOYSA-N 0 1 405.458 3.564 50 5 HHBAMN CC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000001313012 568913903 /nfs/dbraw/zinc/91/39/03/568913903.db2.gz VSFJRMLOGUIBII-MKXGPGLRSA-N 0 1 414.259 3.540 50 5 HHBAMN CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)[N@H+]3CCC[C@H](C)C3)c([O-])n2n1 ZINC000036104732 569092698 /nfs/dbraw/zinc/09/26/98/569092698.db2.gz HXNJHMNIUSWTLS-LRDDRELGSA-N 0 1 401.492 3.788 50 5 HHBAMN CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)c([N+](=O)[O-])c1 ZINC000009613259 571273853 /nfs/dbraw/zinc/27/38/53/571273853.db2.gz GFZAQDAIPISQLC-UHFFFAOYSA-N 0 1 405.461 3.571 50 5 HHBAMN CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000005066628 559239421 /nfs/dbraw/zinc/23/94/21/559239421.db2.gz FJVJXNJFZGWPCH-UHFFFAOYSA-N 0 1 406.442 3.859 50 5 HHBAMN COc1cc(OC)cc(-c2nnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)c1 ZINC000004330152 560605839 /nfs/dbraw/zinc/60/58/39/560605839.db2.gz NBCNCNGWHACYEO-UHFFFAOYSA-N 0 1 404.766 3.568 50 5 HHBAMN C[C@H](CNC(=O)OC(C)(C)C)N(C)Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000170591395 569240573 /nfs/dbraw/zinc/24/05/73/569240573.db2.gz HHZJHHFVAZCACV-LLVKDONJSA-N 0 1 402.289 3.702 50 5 HHBAMN O=[N+]([O-])c1ccc(O)c(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c1 ZINC000019606431 569425048 /nfs/dbraw/zinc/42/50/48/569425048.db2.gz FLVYHTYNTOZZQY-UHFFFAOYSA-N 0 1 424.329 3.938 50 5 HHBAMN CC(C)Oc1ccccc1NC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000008995889 571208924 /nfs/dbraw/zinc/20/89/24/571208924.db2.gz MXVYYTTYLIOKON-UHFFFAOYSA-N 0 1 413.459 3.898 50 5 HHBAMN