smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)cc2)ncn1 ZINC000000947840 551588482 /nfs/dbraw/zinc/58/84/82/551588482.db2.gz AIPUQEKUPUCENX-UHFFFAOYSA-N -1 0 502.508 3.798 50 5 KHBARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1 ZINC000000949250 551588422 /nfs/dbraw/zinc/58/84/22/551588422.db2.gz GCDFOGJWQZGIJT-UHFFFAOYSA-N -1 0 502.508 3.798 50 5 KHBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2)nc(OC)n1 ZINC000001747989 551692488 /nfs/dbraw/zinc/69/24/88/551692488.db2.gz UQMNDTOPDJCGLZ-UHFFFAOYSA-N -1 0 515.529 3.670 50 5 KHBARM COC(=O)[C@@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000001891156 551726497 /nfs/dbraw/zinc/72/64/97/551726497.db2.gz RRQYNDVRIVGNQC-IBGZPJMESA-N -1 0 578.934 3.811 50 5 KHBARM COC(=O)[C@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccccc1Cl)C(F)(F)F ZINC000001891159 551726507 /nfs/dbraw/zinc/72/65/07/551726507.db2.gz RRQYNDVRIVGNQC-LJQANCHMSA-N -1 0 578.934 3.811 50 5 KHBARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)cc2)nc(OC)n1 ZINC000002090133 551758514 /nfs/dbraw/zinc/75/85/14/551758514.db2.gz HKKZQOUEASYDDW-UHFFFAOYSA-N -1 0 569.552 3.936 50 5 KHBARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000002117298 551769671 /nfs/dbraw/zinc/76/96/71/551769671.db2.gz LHUZZSXVVCBPQW-BHJKQYKASA-N -1 0 538.354 3.940 50 5 KHBARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000002117303 551769630 /nfs/dbraw/zinc/76/96/30/551769630.db2.gz LHUZZSXVVCBPQW-ZPWPBLDLSA-N -1 0 538.354 3.940 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccs1 ZINC000002139668 1066880307 /nfs/dbraw/zinc/88/03/07/1066880307.db2.gz IIUGSJBLESRPIP-DJAVKIJBSA-N -1 0 533.587 3.611 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000002139678 1066880258 /nfs/dbraw/zinc/88/02/58/1066880258.db2.gz IIUGSJBLESRPIP-PZNLSKEWSA-N -1 0 533.587 3.611 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000002168561 551781985 /nfs/dbraw/zinc/78/19/85/551781985.db2.gz PBPJEZQHLMRWNS-VFHYMGCCSA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000002168569 551781941 /nfs/dbraw/zinc/78/19/41/551781941.db2.gz PBPJEZQHLMRWNS-HZHYMEEXSA-N -1 0 557.584 3.558 50 5 KHBARM O=c1/c(=C/c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000002364881 552103647 /nfs/dbraw/zinc/10/36/47/552103647.db2.gz KXYZLIJJRPCDOJ-MFUBYVTQSA-N -1 0 544.520 3.980 50 5 KHBARM O=c1/c(=C/c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000002364885 552103691 /nfs/dbraw/zinc/10/36/91/552103691.db2.gz KXYZLIJJRPCDOJ-RWTNITNYSA-N -1 0 544.520 3.980 50 5 KHBARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002634994 552140753 /nfs/dbraw/zinc/14/07/53/552140753.db2.gz CEEQQZYRNLRAFV-UHFFFAOYSA-N -1 0 518.554 3.862 50 5 KHBARM O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000002689112 552157974 /nfs/dbraw/zinc/15/79/74/552157974.db2.gz ROPMVOJUVKXNRS-OFQRWUPVSA-N -1 0 534.369 3.609 50 5 KHBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000002864348 552204891 /nfs/dbraw/zinc/20/48/91/552204891.db2.gz SMYPNJSIFGKCIL-UHFFFAOYSA-N -1 0 512.363 3.959 50 5 KHBARM Cc1cc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002952620 1066206215 /nfs/dbraw/zinc/20/62/15/1066206215.db2.gz BETQHPRDVSIQKH-UHFFFAOYSA-N -1 0 506.518 3.721 50 5 KHBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000002984758 552250407 /nfs/dbraw/zinc/25/04/07/552250407.db2.gz XGHUZAFEOJZJSR-UHFFFAOYSA-N -1 0 512.363 3.959 50 5 KHBARM O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000003067048 552285019 /nfs/dbraw/zinc/28/50/19/552285019.db2.gz XLQIZQTVVQSUTO-UHFFFAOYSA-N -1 0 525.480 3.714 50 5 KHBARM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000003346623 552365041 /nfs/dbraw/zinc/36/50/41/552365041.db2.gz GBNVRFXWIXCYOV-CYBMUJFWSA-N -1 0 505.530 3.650 50 5 KHBARM COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1 ZINC000003424398 552384125 /nfs/dbraw/zinc/38/41/25/552384125.db2.gz UEBUKKLUFAOLJZ-UHFFFAOYSA-N -1 0 515.544 3.694 50 5 KHBARM COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(I)cc(I)c1[O-] ZINC000004014111 552425974 /nfs/dbraw/zinc/42/59/74/552425974.db2.gz UWLJEKQEQNICFQ-UHFFFAOYSA-N -1 0 540.051 3.771 50 5 KHBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(I)cc(I)c1[O-] ZINC000004014112 552426006 /nfs/dbraw/zinc/42/60/06/552426006.db2.gz NWWVACDGEXQWHZ-UHFFFAOYSA-N -1 0 510.025 3.762 50 5 KHBARM CCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(Oc2ccccc2)n1 ZINC000004015289 552426564 /nfs/dbraw/zinc/42/65/64/552426564.db2.gz MLTDWFCUUZXLBJ-UHFFFAOYSA-N -1 0 521.895 3.518 50 5 KHBARM COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000004112999 552438384 /nfs/dbraw/zinc/43/83/84/552438384.db2.gz RBCIGNOERDIOIY-UHFFFAOYSA-N -1 0 537.532 3.838 50 5 KHBARM CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CCC ZINC000004217408 561694570 /nfs/dbraw/zinc/69/45/70/561694570.db2.gz MJNIWUJSIGSWKK-BBANNHEPSA-N -1 0 656.733 3.680 50 5 in-man KHBARM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000004596004 552469206 /nfs/dbraw/zinc/46/92/06/552469206.db2.gz GBNVRFXWIXCYOV-ZDUSSCGKSA-N -1 0 505.530 3.650 50 5 KHBARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000004647188 552470420 /nfs/dbraw/zinc/47/04/20/552470420.db2.gz VALAEWXYWPQAHW-INIZCTEOSA-N -1 0 543.554 3.905 50 5 KHBARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000004647189 552470361 /nfs/dbraw/zinc/47/03/61/552470361.db2.gz VALAEWXYWPQAHW-MRXNPFEDSA-N -1 0 543.554 3.905 50 5 KHBARM COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1 ZINC000006144547 552546656 /nfs/dbraw/zinc/54/66/56/552546656.db2.gz ZFNRLXYPEYNKEK-HNNXBMFYSA-N -1 0 544.538 3.850 50 5 KHBARM COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1 ZINC000006144550 552546692 /nfs/dbraw/zinc/54/66/92/552546692.db2.gz ZFNRLXYPEYNKEK-OAHLLOKOSA-N -1 0 544.538 3.850 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000008400134 553003724 /nfs/dbraw/zinc/00/37/24/553003724.db2.gz GUDKPMGNGYJKPQ-UQTDQPHJSA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000008400136 553003715 /nfs/dbraw/zinc/00/37/15/553003715.db2.gz GUDKPMGNGYJKPQ-YHHBSCGTSA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008400140 553003707 /nfs/dbraw/zinc/00/37/07/553003707.db2.gz KMGBBWPDPFLHOW-INJUALFYSA-N -1 0 545.548 3.689 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000008400143 553003719 /nfs/dbraw/zinc/00/37/19/553003719.db2.gz KMGBBWPDPFLHOW-VOZFUJEASA-N -1 0 545.548 3.689 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008400151 553003747 /nfs/dbraw/zinc/00/37/47/553003747.db2.gz BKVRACIPZCXHHX-CINCIDGWSA-N -1 0 587.610 3.567 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008400154 553003742 /nfs/dbraw/zinc/00/37/42/553003742.db2.gz BKVRACIPZCXHHX-WALVNQSHSA-N -1 0 587.610 3.567 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000008400165 553003738 /nfs/dbraw/zinc/00/37/38/553003738.db2.gz MHZQCYDMUPARSC-YMFQVDJJSA-N -1 0 518.576 3.549 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000008400167 553003794 /nfs/dbraw/zinc/00/37/94/553003794.db2.gz MHZQCYDMUPARSC-UBXANZILSA-N -1 0 518.576 3.549 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000008400170 553003755 /nfs/dbraw/zinc/00/37/55/553003755.db2.gz GKLYNLVVJAWSBZ-XOYGFPHKSA-N -1 0 530.537 3.627 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000008400180 553004033 /nfs/dbraw/zinc/00/40/33/553004033.db2.gz IIUGSJBLESRPIP-PGPKDTDWSA-N -1 0 533.587 3.611 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccs1 ZINC000008400183 553004011 /nfs/dbraw/zinc/00/40/11/553004011.db2.gz IIUGSJBLESRPIP-SLTDHEAWSA-N -1 0 533.587 3.611 50 5 KHBARM COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000008437165 553031580 /nfs/dbraw/zinc/03/15/80/553031580.db2.gz JVBVKJQJHNHXGD-XGLZOBASSA-N -1 0 541.585 3.950 50 5 KHBARM COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000008437168 553031563 /nfs/dbraw/zinc/03/15/63/553031563.db2.gz JVBVKJQJHNHXGD-LXYLXTGBSA-N -1 0 541.585 3.950 50 5 KHBARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccc([N+](=O)[O-])cc4)c=3c2=O)cc1 ZINC000008454783 553069863 /nfs/dbraw/zinc/06/98/63/553069863.db2.gz IBDAGWQIDOGNGC-SKBVVQJISA-N -1 0 537.536 3.574 50 5 KHBARM O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000008685618 553114605 /nfs/dbraw/zinc/11/46/05/553114605.db2.gz FRVCAGRHVBRWTQ-FQEVSTJZSA-N -1 0 551.046 3.914 50 5 KHBARM O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000008685619 553114631 /nfs/dbraw/zinc/11/46/31/553114631.db2.gz FRVCAGRHVBRWTQ-HXUWFJFHSA-N -1 0 551.046 3.914 50 5 KHBARM O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008685620 553114581 /nfs/dbraw/zinc/11/45/81/553114581.db2.gz CWKJXZBLGZLJEI-NRFANRHFSA-N -1 0 551.046 3.914 50 5 KHBARM O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008685621 553114534 /nfs/dbraw/zinc/11/45/34/553114534.db2.gz CWKJXZBLGZLJEI-OAQYLSRUSA-N -1 0 551.046 3.914 50 5 KHBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)c(C)c1 ZINC000009129306 553213252 /nfs/dbraw/zinc/21/32/52/553213252.db2.gz CONUQGWPWRTELW-IRPSRAIASA-N -1 0 525.565 3.732 50 5 KHBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)c(C)c1 ZINC000009129308 553213262 /nfs/dbraw/zinc/21/32/62/553213262.db2.gz CONUQGWPWRTELW-VAVYLYDRSA-N -1 0 525.565 3.732 50 5 KHBARM Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)cc1C ZINC000009234922 553225184 /nfs/dbraw/zinc/22/51/84/553225184.db2.gz DBSXJCVCVDBWRT-VMPITWQZSA-N -1 0 515.320 3.539 50 5 KHBARM CCCC(=O)OC[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CCC ZINC000011616634 553339571 /nfs/dbraw/zinc/33/95/71/553339571.db2.gz MJNIWUJSIGSWKK-QEGDFHJFSA-N -1 0 656.733 3.680 50 5 endogenous,in-man KHBARM CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CCC ZINC000011616636 553339559 /nfs/dbraw/zinc/33/95/59/553339559.db2.gz MJNIWUJSIGSWKK-FSGGQHMVSA-N -1 0 656.733 3.680 50 5 endogenous,in-man KHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)NCCC1=CCCCC1 ZINC000012546650 553391903 /nfs/dbraw/zinc/39/19/03/553391903.db2.gz QSPLCFMACQNGDC-UHFFFAOYSA-N -1 0 501.561 3.868 50 5 KHBARM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1 ZINC000012564805 553396237 /nfs/dbraw/zinc/39/62/37/553396237.db2.gz RWHAWEWBFFUHKX-CYBMUJFWSA-N -1 0 507.908 3.504 50 5 KHBARM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1 ZINC000012564808 553396422 /nfs/dbraw/zinc/39/64/22/553396422.db2.gz RWHAWEWBFFUHKX-ZDUSSCGKSA-N -1 0 507.908 3.504 50 5 KHBARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21 ZINC000012565819 553397033 /nfs/dbraw/zinc/39/70/33/553397033.db2.gz WKKRDAVGWFJJSB-QGZVFWFLSA-N -1 0 509.540 3.920 50 5 KHBARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21 ZINC000012565821 553396964 /nfs/dbraw/zinc/39/69/64/553396964.db2.gz WKKRDAVGWFJJSB-KRWDZBQOSA-N -1 0 509.540 3.920 50 5 KHBARM COc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1OC ZINC000013145975 553454887 /nfs/dbraw/zinc/45/48/87/553454887.db2.gz MKNOBVARGQYENE-UHFFFAOYSA-N -1 0 515.544 3.694 50 5 KHBARM O=C([O-])c1ccc2c(c1)C(=O)N(CCNc1ccc(C(=O)Nc3ccccc3Cl)cc1[N+](=O)[O-])C2=O ZINC000016361267 553561017 /nfs/dbraw/zinc/56/10/17/553561017.db2.gz FXMIRLALYXHYIX-UHFFFAOYSA-N -1 0 508.874 3.907 50 5 KHBARM COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c([N+](=O)[O-])c2)cc1 ZINC000016399997 553562411 /nfs/dbraw/zinc/56/24/11/553562411.db2.gz ANBMPXURDRVUHW-UHFFFAOYSA-N -1 0 518.482 3.652 50 5 KHBARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000017357169 553594597 /nfs/dbraw/zinc/59/45/97/553594597.db2.gz SNBJPUOITOMXIV-ZPWPBLDLSA-N -1 0 538.354 3.940 50 5 KHBARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000017357170 553594531 /nfs/dbraw/zinc/59/45/31/553594531.db2.gz SNBJPUOITOMXIV-BHJKQYKASA-N -1 0 538.354 3.940 50 5 KHBARM CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1 ZINC000017576544 553597910 /nfs/dbraw/zinc/59/79/10/553597910.db2.gz UKTLZOJDASYTOW-UHFFFAOYSA-N -1 0 532.581 3.661 50 5 KHBARM O=C([O-])[C@@H]1C2CCC(CC2)[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000020494206 553666965 /nfs/dbraw/zinc/66/69/65/553666965.db2.gz QBRKNVSDOPSOBK-DJQNDVTLSA-N -1 0 505.980 3.884 50 5 KHBARM O=C([O-])[C@H]1C2CCC(CC2)[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000020494209 553666909 /nfs/dbraw/zinc/66/69/09/553666909.db2.gz QBRKNVSDOPSOBK-YCWMGOOZSA-N -1 0 505.980 3.884 50 5 KHBARM O=C([O-])[C@@H]1C2CCC(CC2)[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000020494211 553667013 /nfs/dbraw/zinc/66/70/13/553667013.db2.gz QBRKNVSDOPSOBK-SRZVHWMBSA-N -1 0 505.980 3.884 50 5 KHBARM O=C([O-])[C@H]1C2CCC(CC2)[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000020494213 553666919 /nfs/dbraw/zinc/66/69/19/553666919.db2.gz QBRKNVSDOPSOBK-UGTAFDGBSA-N -1 0 505.980 3.884 50 5 KHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@H](C)C(=O)N1CCc2ccccc21 ZINC000025423031 553808547 /nfs/dbraw/zinc/80/85/47/553808547.db2.gz KVFUBWWUGYCABJ-QGZVFWFLSA-N -1 0 509.540 3.839 50 5 KHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 ZINC000025423037 553808571 /nfs/dbraw/zinc/80/85/71/553808571.db2.gz KVFUBWWUGYCABJ-KRWDZBQOSA-N -1 0 509.540 3.839 50 5 KHBARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1 ZINC000025425076 553809243 /nfs/dbraw/zinc/80/92/43/553809243.db2.gz AIYCJAKNVKDHOY-UHFFFAOYSA-N -1 0 512.525 3.801 50 5 KHBARM CC(C)C[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br)C(=O)[O-] ZINC000027534025 553832619 /nfs/dbraw/zinc/83/26/19/553832619.db2.gz RENMTIIFNBEYRL-XLXASQRYSA-N -1 0 504.337 3.744 50 5 KHBARM CC(C)C[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br)C(=O)[O-] ZINC000027534028 553832602 /nfs/dbraw/zinc/83/26/02/553832602.db2.gz RENMTIIFNBEYRL-OVCORXIESA-N -1 0 504.337 3.744 50 5 KHBARM CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000035877082 554087610 /nfs/dbraw/zinc/08/76/10/554087610.db2.gz LJKCQRABDHLOBX-UHFFFAOYSA-N -1 0 500.479 3.942 50 5 KHBARM COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000036046639 554153802 /nfs/dbraw/zinc/15/38/02/554153802.db2.gz ZOSFNLCQNWCQIB-KMBIYUNPSA-N -1 0 511.559 3.941 50 5 KHBARM COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000036046640 554153809 /nfs/dbraw/zinc/15/38/09/554153809.db2.gz ZOSFNLCQNWCQIB-GVMLUORFSA-N -1 0 511.559 3.941 50 5 KHBARM COC(=O)c1ccc(CN(c2ccc(C(=O)[O-])c(O)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000038141732 554265192 /nfs/dbraw/zinc/26/51/92/554265192.db2.gz BYLSUHNEKNCNAQ-UHFFFAOYSA-N -1 0 520.903 3.834 50 5 KHBARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1 ZINC000038148317 554270479 /nfs/dbraw/zinc/27/04/79/554270479.db2.gz MEMJSMOSVCQVGK-FSEPTYSPSA-N -1 0 528.315 3.533 50 5 KHBARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1 ZINC000038148318 554270549 /nfs/dbraw/zinc/27/05/49/554270549.db2.gz MEMJSMOSVCQVGK-XUDLPTGHSA-N -1 0 528.315 3.533 50 5 KHBARM CC(C)c1noc(C2CCN(c3ncnc([N-]c4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1 ZINC000040861018 554291690 /nfs/dbraw/zinc/29/16/90/554291690.db2.gz DGBKNTVAKIFYNU-UHFFFAOYSA-N -1 0 505.532 3.561 50 5 in-vitro KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000059222118 554385529 /nfs/dbraw/zinc/38/55/29/554385529.db2.gz RLJFNIAFRUCNAD-UQTDQPHJSA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000059222119 554385515 /nfs/dbraw/zinc/38/55/15/554385515.db2.gz RLJFNIAFRUCNAD-YHHBSCGTSA-N -1 0 557.584 3.558 50 5 KHBARM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccccc1 ZINC000059586557 554407413 /nfs/dbraw/zinc/40/74/13/554407413.db2.gz AMOZZGGPBFBHAO-BQYQJAHWSA-N -1 0 521.267 3.746 50 5 KHBARM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000059826373 554432165 /nfs/dbraw/zinc/43/21/65/554432165.db2.gz LGQKHVUUFJTXGD-UHFFFAOYSA-N -1 0 570.562 3.984 50 5 KHBARM CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000097956764 553841561 /nfs/dbraw/zinc/84/15/61/553841561.db2.gz WJAOEJLUKWIAFO-YADARESESA-N -1 0 527.921 3.561 50 5 KHBARM CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000097956765 553841474 /nfs/dbraw/zinc/84/14/74/553841474.db2.gz WJAOEJLUKWIAFO-CYFREDJKSA-N -1 0 527.921 3.561 50 5 KHBARM O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000097982869 554005679 /nfs/dbraw/zinc/00/56/79/554005679.db2.gz VUESXXKPWPRVHP-UHFFFAOYSA-N -1 0 556.578 3.719 50 5 KHBARM O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000097983653 554010613 /nfs/dbraw/zinc/01/06/13/554010613.db2.gz ATKSYTDXRJDWEA-UHFFFAOYSA-N -1 0 556.578 3.719 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007989 554065320 /nfs/dbraw/zinc/06/53/20/554065320.db2.gz QDMPLIBLICXHAK-VAVYLYDRSA-N -1 0 576.009 3.773 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007990 554065339 /nfs/dbraw/zinc/06/53/39/554065339.db2.gz QDMPLIBLICXHAK-IRPSRAIASA-N -1 0 576.009 3.773 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@@H]43)C2=O)cc1 ZINC000098008964 554068146 /nfs/dbraw/zinc/06/81/46/554068146.db2.gz ZXLRVMZOFLKKEY-FUFSCUOVSA-N -1 0 584.614 3.734 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@@H]43)C2=O)cc1 ZINC000098008965 554068168 /nfs/dbraw/zinc/06/81/68/554068168.db2.gz ZXLRVMZOFLKKEY-GIGWZHCTSA-N -1 0 584.614 3.734 50 5 KHBARM CCOC(=O)c1sc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000098047943 554157941 /nfs/dbraw/zinc/15/79/41/554157941.db2.gz GTRORLSOYPCTMS-QGZVFWFLSA-N -1 0 529.552 3.868 50 5 KHBARM CCOC(=O)c1sc(N2C(=O)C([O-])=C(S(=O)(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000098047944 554158036 /nfs/dbraw/zinc/15/80/36/554158036.db2.gz GTRORLSOYPCTMS-KRWDZBQOSA-N -1 0 529.552 3.868 50 5 KHBARM COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(C=Cc4[nH]c(=O)[n-]c(=O)c4[N+](=O)[O-])o3)ccc2Cl)o1 ZINC000100170224 554237893 /nfs/dbraw/zinc/23/78/93/554237893.db2.gz GCZBAKWYQKJXGF-XVNBXDOJSA-N -1 0 541.856 3.792 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000100214973 554249755 /nfs/dbraw/zinc/24/97/55/554249755.db2.gz GFATUEYEFKGYQF-POEBIKTISA-N -1 0 533.587 3.611 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1cccs1 ZINC000100214977 554249734 /nfs/dbraw/zinc/24/97/34/554249734.db2.gz GFATUEYEFKGYQF-YSSBIZNGSA-N -1 0 533.587 3.611 50 5 KHBARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1 ZINC000100376212 554359992 /nfs/dbraw/zinc/35/99/92/554359992.db2.gz JTWINKSSYMITOI-QHHAFSJGSA-N -1 0 551.737 3.584 50 5 KHBARM O=C(COC(=O)c1cc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)ccc1Cl)NC1CCCCC1 ZINC000100391776 554367419 /nfs/dbraw/zinc/36/74/19/554367419.db2.gz YKPZQMFUYJXCNF-JXMROGBWSA-N -1 0 542.932 3.661 50 5 KHBARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1 ZINC000100419167 554385439 /nfs/dbraw/zinc/38/54/39/554385439.db2.gz LEXHJVIOSOYNCR-CMDGGOBGSA-N -1 0 535.294 3.724 50 5 KHBARM COc1ccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1OC ZINC000100635801 554435829 /nfs/dbraw/zinc/43/58/29/554435829.db2.gz NHSQZLMGQYGXHM-UHFFFAOYSA-N -1 0 525.861 3.934 50 5 KHBARM CCOc1ccc2nc(NC(=O)C(=O)c3c(=O)n(C(=O)c4ccc([N+](=O)[O-])cc4)[n-]c3-c3ccccc3)sc2c1 ZINC000100721535 554455716 /nfs/dbraw/zinc/45/57/16/554455716.db2.gz WOPRSUDLAPVTKY-NRFANRHFSA-N -1 0 557.544 3.814 50 5 KHBARM CCOc1ccc2nc(NC(=O)C(=O)c3c(=O)n(C(=O)c4ccc([N+](=O)[O-])cc4)[n-]c3-c3ccccc3)sc2c1 ZINC000100721537 554455722 /nfs/dbraw/zinc/45/57/22/554455722.db2.gz WOPRSUDLAPVTKY-OAQYLSRUSA-N -1 0 557.544 3.814 50 5 KHBARM COc1ccc(OC)c(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@H]2OC(=O)c3ccccc32)c1 ZINC000100721756 554455984 /nfs/dbraw/zinc/45/59/84/554455984.db2.gz BMJRFHXGIAGDBO-XUZZJYLKSA-N -1 0 504.451 3.530 50 5 KHBARM COc1ccc(OC)c(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@H]2OC(=O)c3ccccc32)c1 ZINC000100721762 554456002 /nfs/dbraw/zinc/45/60/02/554456002.db2.gz BMJRFHXGIAGDBO-ZJSXRUAMSA-N -1 0 504.451 3.530 50 5 KHBARM COc1ccc(OC)c(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c1 ZINC000100721764 554456010 /nfs/dbraw/zinc/45/60/10/554456010.db2.gz BMJRFHXGIAGDBO-URXFXBBRSA-N -1 0 504.451 3.530 50 5 KHBARM COc1ccc(OC)c(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c1 ZINC000100721766 554456105 /nfs/dbraw/zinc/45/61/05/554456105.db2.gz BMJRFHXGIAGDBO-QPPBQGQZSA-N -1 0 504.451 3.530 50 5 KHBARM Cc1ccccc1NC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000100886938 554509043 /nfs/dbraw/zinc/50/90/43/554509043.db2.gz DXTHXYRITUVVLX-FJWZAKCXSA-N -1 0 532.603 3.858 50 5 KHBARM Cc1ccccc1NC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1cccs1 ZINC000100886939 554509058 /nfs/dbraw/zinc/50/90/58/554509058.db2.gz DXTHXYRITUVVLX-RQLGBQGVSA-N -1 0 532.603 3.858 50 5 KHBARM O=c1/c(=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000100954083 554538433 /nfs/dbraw/zinc/53/84/33/554538433.db2.gz KXYZLIJJRPCDOJ-LYRGBEMXSA-N -1 0 544.520 3.980 50 5 KHBARM O=c1/c(=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000100954085 554538369 /nfs/dbraw/zinc/53/83/69/554538369.db2.gz KXYZLIJJRPCDOJ-JGTYQCAFSA-N -1 0 544.520 3.980 50 5 KHBARM O=C(c1ccco1)N1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101052788 554568985 /nfs/dbraw/zinc/56/89/85/554568985.db2.gz QGMYUIGQEJKVQG-LJQANCHMSA-N -1 0 520.527 3.805 50 5 KHBARM O=C(c1ccco1)N1CCN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101052794 554568957 /nfs/dbraw/zinc/56/89/57/554568957.db2.gz QGMYUIGQEJKVQG-IBGZPJMESA-N -1 0 520.527 3.805 50 5 KHBARM O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000101141332 554653520 /nfs/dbraw/zinc/65/35/20/554653520.db2.gz DQTOSYPYSWRUMX-UHFFFAOYSA-N -1 0 525.480 3.714 50 5 KHBARM O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000101372673 554744858 /nfs/dbraw/zinc/74/48/58/554744858.db2.gz HQYYKSGTZFTRGC-UHFFFAOYSA-N -1 0 540.357 3.522 50 5 KHBARM O=C([O-])CCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12 ZINC000101404705 554761234 /nfs/dbraw/zinc/76/12/34/554761234.db2.gz JPULEJZUQYHWJT-DEOSSOPVSA-N -1 0 548.617 3.724 50 5 KHBARM O=C(CCCCCn1c(=O)c2cc(N3CCOCC3)ccc2[n-]c1=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102755806 555048286 /nfs/dbraw/zinc/04/82/86/555048286.db2.gz ILZSVGCJJPSSJC-UHFFFAOYSA-N -1 0 566.684 3.713 50 5 KHBARM O=C(c1ccc(Cn2c(=O)c3cc(N4CCOCC4)ccc3[n-]c2=S)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102756214 555048981 /nfs/dbraw/zinc/04/89/81/555048981.db2.gz FFGWYFGJHOBXSB-UHFFFAOYSA-N -1 0 586.674 3.815 50 5 KHBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000102789049 555068544 /nfs/dbraw/zinc/06/85/44/555068544.db2.gz VCHKYHFCQMGSFN-YIXXDRMTSA-N -1 0 531.956 3.769 50 5 KHBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000102789052 555068473 /nfs/dbraw/zinc/06/84/73/555068473.db2.gz VCHKYHFCQMGSFN-KCWPFWIISA-N -1 0 531.956 3.769 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102830801 555078485 /nfs/dbraw/zinc/07/84/85/555078485.db2.gz CSPYZJPYMMHLHI-GPXOXTDOSA-N -1 0 557.954 3.919 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102830804 555078457 /nfs/dbraw/zinc/07/84/57/555078457.db2.gz CSPYZJPYMMHLHI-QLBJFCOMSA-N -1 0 557.954 3.919 50 5 KHBARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccc([N+](=O)[O-])cc4)c=3c2=O)cc1 ZINC000102830874 555078655 /nfs/dbraw/zinc/07/86/55/555078655.db2.gz IBDAGWQIDOGNGC-ARMFNRFLSA-N -1 0 537.536 3.574 50 5 KHBARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccc([N+](=O)[O-])cc4)c=3c2=O)cc1 ZINC000102830877 555078708 /nfs/dbraw/zinc/07/87/08/555078708.db2.gz IBDAGWQIDOGNGC-LGPLSSKUSA-N -1 0 537.536 3.574 50 5 KHBARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccc([N+](=O)[O-])cc4)c=3c2=O)cc1 ZINC000102831011 555078666 /nfs/dbraw/zinc/07/86/66/555078666.db2.gz IBDAGWQIDOGNGC-DMDYGQEQSA-N -1 0 537.536 3.574 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102831171 555078881 /nfs/dbraw/zinc/07/88/81/555078881.db2.gz IFOHPAZUEJTUSB-RZPHLTDDSA-N -1 0 595.469 3.822 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102831173 555078920 /nfs/dbraw/zinc/07/89/20/555078920.db2.gz IFOHPAZUEJTUSB-DNVKUUNQSA-N -1 0 595.469 3.822 50 5 KHBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1 ZINC000102923228 555147793 /nfs/dbraw/zinc/14/77/93/555147793.db2.gz NGVDGKGFRYZIHS-UHFFFAOYSA-N -1 0 565.963 3.712 50 5 KHBARM O=C([O-])c1cc(N(CC(=O)c2cccc(Br)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102925029 555149368 /nfs/dbraw/zinc/14/93/68/555149368.db2.gz FPHVESKSRVTLJV-UHFFFAOYSA-N -1 0 535.328 3.839 50 5 KHBARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)nc2c1 ZINC000102929513 555155291 /nfs/dbraw/zinc/15/52/91/555155291.db2.gz BPGHAXWUTLOIFB-UHFFFAOYSA-N -1 0 521.558 3.733 50 5 KHBARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)Nc1cccc(Br)c1 ZINC000102930987 555158203 /nfs/dbraw/zinc/15/82/03/555158203.db2.gz GLGXMMRLINEKMT-UHFFFAOYSA-N -1 0 550.343 3.659 50 5 KHBARM O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1 ZINC000102931816 555159439 /nfs/dbraw/zinc/15/94/39/555159439.db2.gz CAMIAJHCTQHMEQ-UHFFFAOYSA-N -1 0 535.328 3.903 50 5 KHBARM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1O)NCc1ccc(Cl)cc1 ZINC000102934109 555161364 /nfs/dbraw/zinc/16/13/64/555161364.db2.gz VOPVRIYKFMBZGW-UHFFFAOYSA-N -1 0 554.364 3.881 50 5 KHBARM CCOC(=O)Cc1csc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000102937468 555165469 /nfs/dbraw/zinc/16/54/69/555165469.db2.gz KBPVBOJLLPADID-UHFFFAOYSA-N -1 0 524.964 3.863 50 5 KHBARM COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1 ZINC000102938093 555166202 /nfs/dbraw/zinc/16/62/02/555166202.db2.gz XQGIKYHKVPYTLP-UHFFFAOYSA-N -1 0 547.929 3.875 50 5 KHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000102975230 555185066 /nfs/dbraw/zinc/18/50/66/555185066.db2.gz XOWUJQPBNQGRJT-HNNXBMFYSA-N -1 0 527.511 3.617 50 5 KHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000102975233 555185006 /nfs/dbraw/zinc/18/50/06/555185006.db2.gz XOWUJQPBNQGRJT-OAHLLOKOSA-N -1 0 527.511 3.617 50 5 KHBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)ccc1Cl ZINC000102975570 555185720 /nfs/dbraw/zinc/18/57/20/555185720.db2.gz RVDUKTUYOHTGNT-AWEZNQCLSA-N -1 0 583.019 3.761 50 5 KHBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)ccc1Cl ZINC000102975573 555185730 /nfs/dbraw/zinc/18/57/30/555185730.db2.gz RVDUKTUYOHTGNT-CQSZACIVSA-N -1 0 583.019 3.761 50 5 KHBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC2CCCC2)c1 ZINC000102975651 555185885 /nfs/dbraw/zinc/18/58/85/555185885.db2.gz MZSCFPIOIDTFBR-ZDUSSCGKSA-N -1 0 525.967 3.662 50 5 KHBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC2CCCC2)c1 ZINC000102975653 555185959 /nfs/dbraw/zinc/18/59/59/555185959.db2.gz MZSCFPIOIDTFBR-CYBMUJFWSA-N -1 0 525.967 3.662 50 5 KHBARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000102975752 555186028 /nfs/dbraw/zinc/18/60/28/555186028.db2.gz OLWSTSQTTIOWJU-ZDUSSCGKSA-N -1 0 547.929 3.962 50 5 KHBARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000102975755 555185950 /nfs/dbraw/zinc/18/59/50/555185950.db2.gz OLWSTSQTTIOWJU-CYBMUJFWSA-N -1 0 547.929 3.962 50 5 KHBARM COc1ccc([O-])c(C(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)n(-c3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000102988299 555191561 /nfs/dbraw/zinc/19/15/61/555191561.db2.gz ZLPNYPHHORIKPK-UHFFFAOYSA-N -1 0 530.449 3.851 50 5 KHBARM COc1ccc([O-])c(C(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)n(-c3ccccc3[N+](=O)[O-])c2)c1 ZINC000102988307 555191607 /nfs/dbraw/zinc/19/16/07/555191607.db2.gz HULYHWOIAPTRFT-UHFFFAOYSA-N -1 0 530.449 3.851 50 5 KHBARM CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000103000460 555200294 /nfs/dbraw/zinc/20/02/94/555200294.db2.gz LCEHUIHDGBYOLW-UHFFFAOYSA-N -1 0 532.600 3.678 50 5 KHBARM O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000103000989 555200944 /nfs/dbraw/zinc/20/09/44/555200944.db2.gz IXYYCRVZKCXHSH-UHFFFAOYSA-N -1 0 556.578 3.719 50 5 KHBARM O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000103006582 1066293715 /nfs/dbraw/zinc/29/37/15/1066293715.db2.gz SGEPPYWNDFYFNH-AQTBWJFISA-N -1 0 528.612 3.518 50 5 KHBARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1N1CCOCC1 ZINC000103011826 555206489 /nfs/dbraw/zinc/20/64/89/555206489.db2.gz AOQWKGZPEZDUON-UHFFFAOYSA-N -1 0 526.571 3.802 50 5 KHBARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)ccc1N1CCCCC1 ZINC000103012099 555207060 /nfs/dbraw/zinc/20/70/60/555207060.db2.gz XRWYRQCKDICQGM-KRWDZBQOSA-N -1 0 571.612 3.745 50 5 KHBARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)ccc1N1CCCCC1 ZINC000103012101 555207010 /nfs/dbraw/zinc/20/70/10/555207010.db2.gz XRWYRQCKDICQGM-QGZVFWFLSA-N -1 0 571.612 3.745 50 5 KHBARM CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000103097626 555274797 /nfs/dbraw/zinc/27/47/97/555274797.db2.gz SDUSXWVBWPROGN-UHFFFAOYSA-N -1 0 539.566 3.704 50 5 KHBARM COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000103113481 555286569 /nfs/dbraw/zinc/28/65/69/555286569.db2.gz SVTMKJWEQJOYHT-UHFFFAOYSA-N -1 0 519.919 3.853 50 5 KHBARM CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000103115092 555287605 /nfs/dbraw/zinc/28/76/05/555287605.db2.gz RFSZBEQPMHSAEB-MRXNPFEDSA-N -1 0 543.554 3.945 50 5 KHBARM CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C ZINC000103115094 555287640 /nfs/dbraw/zinc/28/76/40/555287640.db2.gz RFSZBEQPMHSAEB-INIZCTEOSA-N -1 0 543.554 3.945 50 5 KHBARM O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000103174126 555326755 /nfs/dbraw/zinc/32/67/55/555326755.db2.gz ROPMVOJUVKXNRS-IJEWVQPXSA-N -1 0 534.369 3.609 50 5 KHBARM O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000103174129 555326751 /nfs/dbraw/zinc/32/67/51/555326751.db2.gz ROPMVOJUVKXNRS-IIAWOOMASA-N -1 0 534.369 3.609 50 5 KHBARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000103497800 555421166 /nfs/dbraw/zinc/42/11/66/555421166.db2.gz LHUZZSXVVCBPQW-AMUNLKFJSA-N -1 0 538.354 3.940 50 5 KHBARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000103497805 555421181 /nfs/dbraw/zinc/42/11/81/555421181.db2.gz LHUZZSXVVCBPQW-QJUACMODSA-N -1 0 538.354 3.940 50 5 KHBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000103598276 555453831 /nfs/dbraw/zinc/45/38/31/555453831.db2.gz ZWZSPEULUVCAPB-JZVSFUAJSA-N -1 0 590.477 3.897 50 5 KHBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000103598280 555453806 /nfs/dbraw/zinc/45/38/06/555453806.db2.gz ZWZSPEULUVCAPB-JYWRCUDFSA-N -1 0 590.477 3.897 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000103708261 555464359 /nfs/dbraw/zinc/46/43/59/555464359.db2.gz GKLYNLVVJAWSBZ-YJADQXIJSA-N -1 0 530.537 3.627 50 5 KHBARM O=C(Nc1nc2ccccc2s1)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104161658 571375682 /nfs/dbraw/zinc/37/56/82/571375682.db2.gz MAJNRQCSURKHJR-IBGZPJMESA-N -1 0 530.478 3.688 50 5 KHBARM O=C(Nc1nc2ccccc2s1)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104161661 571375628 /nfs/dbraw/zinc/37/56/28/571375628.db2.gz MAJNRQCSURKHJR-LJQANCHMSA-N -1 0 530.478 3.688 50 5 KHBARM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104161664 571375673 /nfs/dbraw/zinc/37/56/73/571375673.db2.gz SMFZLPVSEHAECT-IBGZPJMESA-N -1 0 552.843 3.640 50 5 KHBARM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104161668 571375716 /nfs/dbraw/zinc/37/57/16/571375716.db2.gz SMFZLPVSEHAECT-LJQANCHMSA-N -1 0 552.843 3.640 50 5 KHBARM COc1ccc2nc(NC(=O)C(=O)c3c(=O)n(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[n-]c3-c3ccccc3)sc2c1 ZINC000104161674 571375618 /nfs/dbraw/zinc/37/56/18/571375618.db2.gz LDROLJWNPCYBFJ-FQEVSTJZSA-N -1 0 560.504 3.696 50 5 KHBARM COc1ccc2nc(NC(=O)C(=O)c3c(=O)n(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[n-]c3-c3ccccc3)sc2c1 ZINC000104161677 571375659 /nfs/dbraw/zinc/37/56/59/571375659.db2.gz LDROLJWNPCYBFJ-HXUWFJFHSA-N -1 0 560.504 3.696 50 5 KHBARM O=C(Nc1ccc(Br)cc1)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000104194453 571376497 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571469113 /nfs/dbraw/zinc/46/91/13/571469113.db2.gz YRDDWFKRJXETEX-DYESRHJHSA-N -1 0 624.078 3.725 50 5 KHBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@@H]3SC2)s1 ZINC000150385880 571469040 /nfs/dbraw/zinc/46/90/40/571469040.db2.gz YRDDWFKRJXETEX-UTKZUKDTSA-N -1 0 624.078 3.725 50 5 KHBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@H]3SC2)s1 ZINC000150385881 571469038 /nfs/dbraw/zinc/46/90/38/571469038.db2.gz YRDDWFKRJXETEX-LAUBAEHRSA-N -1 0 624.078 3.725 50 5 KHBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(COc5cc([N+](=O)[O-])ccc5Cl)o4)[C@@H]3SC2)s1 ZINC000150385882 571469090 /nfs/dbraw/zinc/46/90/90/571469090.db2.gz YRDDWFKRJXETEX-UWJYYQICSA-N -1 0 624.078 3.725 50 5 KHBARM O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000169699212 571558853 /nfs/dbraw/zinc/55/88/53/571558853.db2.gz ROPMVOJUVKXNRS-SQWLQELKSA-N -1 0 534.369 3.609 50 5 KHBARM Cc1ccc(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 ZINC000198724642 571568880 /nfs/dbraw/zinc/56/88/80/571568880.db2.gz JASMRTLCPPQRFV-REWPJTCUSA-N -1 0 503.423 3.730 50 5 KHBARM Cc1ccc(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 ZINC000198724660 571568790 /nfs/dbraw/zinc/56/87/90/571568790.db2.gz JASMRTLCPPQRFV-OFNKIYASSA-N -1 0 503.423 3.730 50 5 KHBARM Cc1ccc(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 ZINC000198724672 571568886 /nfs/dbraw/zinc/56/88/86/571568886.db2.gz JASMRTLCPPQRFV-NZQKXSOJSA-N -1 0 503.423 3.730 50 5 KHBARM Cc1ccc(NC(=O)C(=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 ZINC000198724690 571568855 /nfs/dbraw/zinc/56/88/55/571568855.db2.gz JASMRTLCPPQRFV-NFBKMPQASA-N -1 0 503.423 3.730 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000226366710 1066505393 /nfs/dbraw/zinc/50/53/93/1066505393.db2.gz IFOHPAZUEJTUSB-NIDLKEISSA-N -1 0 595.469 3.822 50 5 KHBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)c(C)c1 ZINC000229906402 572168356 /nfs/dbraw/zinc/16/83/56/572168356.db2.gz CONUQGWPWRTELW-SVEHJYQDSA-N -1 0 525.565 3.732 50 5 KHBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)c(C)c1 ZINC000229906411 572168505 /nfs/dbraw/zinc/16/85/05/572168505.db2.gz CONUQGWPWRTELW-ABYGYWHVSA-N -1 0 525.565 3.732 50 5 KHBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000230020014 572178990 /nfs/dbraw/zinc/17/89/90/572178990.db2.gz XITGCIPGHFKDAW-TVHMHBBUSA-N -1 0 641.725 3.930 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045689 572181852 /nfs/dbraw/zinc/18/18/52/572181852.db2.gz QDMPLIBLICXHAK-SVEHJYQDSA-N -1 0 576.009 3.773 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045697 572181903 /nfs/dbraw/zinc/18/19/03/572181903.db2.gz QDMPLIBLICXHAK-ABYGYWHVSA-N -1 0 576.009 3.773 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1 ZINC000230058283 572181896 /nfs/dbraw/zinc/18/18/96/572181896.db2.gz ZXLRVMZOFLKKEY-OUTSHDOLSA-N -1 0 584.614 3.734 50 5 KHBARM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1 ZINC000230058289 572181686 /nfs/dbraw/zinc/18/16/86/572181686.db2.gz ZXLRVMZOFLKKEY-PWUYWRBVSA-N -1 0 584.614 3.734 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000230070930 572182165 /nfs/dbraw/zinc/18/21/65/572182165.db2.gz CSPYZJPYMMHLHI-ICDZXHCJSA-N -1 0 557.954 3.919 50 5 KHBARM CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CCC ZINC000238735619 572187779 /nfs/dbraw/zinc/18/77/79/572187779.db2.gz MJNIWUJSIGSWKK-FOUYOVOOSA-N -1 0 656.733 3.680 50 5 endogenous,in-man KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000245227336 572204321 /nfs/dbraw/zinc/20/43/21/572204321.db2.gz CSPYZJPYMMHLHI-CAOCKLPOSA-N -1 0 557.954 3.919 50 5 KHBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000245238638 572212291 /nfs/dbraw/zinc/21/22/91/572212291.db2.gz XITGCIPGHFKDAW-DAENHEPBSA-N -1 0 641.725 3.930 50 5 KHBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000245239381 572213150 /nfs/dbraw/zinc/21/31/50/572213150.db2.gz IFOHPAZUEJTUSB-CYSDGLOUSA-N -1 0 595.469 3.822 50 5 KHBARM CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1 ZINC000245328682 572235258 /nfs/dbraw/zinc/23/52/58/572235258.db2.gz WJAOEJLUKWIAFO-NTKDMRAZSA-N -1 0 527.921 3.561 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000252666414 572273138 /nfs/dbraw/zinc/27/31/38/572273138.db2.gz BKVRACIPZCXHHX-AREMUKBSSA-N -1 0 587.610 3.567 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000252666415 572273185 /nfs/dbraw/zinc/27/31/85/572273185.db2.gz BKVRACIPZCXHHX-SANMLTNESA-N -1 0 587.610 3.567 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000252669073 572274503 /nfs/dbraw/zinc/27/45/03/572274503.db2.gz GKLYNLVVJAWSBZ-HSZRJFAPSA-N -1 0 530.537 3.627 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000252669190 572274681 /nfs/dbraw/zinc/27/46/81/572274681.db2.gz GUDKPMGNGYJKPQ-RUZDIDTESA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000252669191 572274684 /nfs/dbraw/zinc/27/46/84/572274684.db2.gz GUDKPMGNGYJKPQ-VWLOTQADSA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000252669673 572275226 /nfs/dbraw/zinc/27/52/26/572275226.db2.gz IIUGSJBLESRPIP-JOCHJYFZSA-N -1 0 533.587 3.611 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccs1 ZINC000252669674 572275220 /nfs/dbraw/zinc/27/52/20/572275220.db2.gz IIUGSJBLESRPIP-QFIPXVFZSA-N -1 0 533.587 3.611 50 5 KHBARM COc1ccc(OC)c([C@H]2C3=C(N=c4sc(=Cc5cc([N+](=O)[O-])ccc5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000252670191 572275694 /nfs/dbraw/zinc/27/56/94/572275694.db2.gz JVBVKJQJHNHXGD-HHHXNRCGSA-N -1 0 541.585 3.950 50 5 KHBARM COc1ccc(OC)c([C@@H]2C3=C(N=c4sc(=Cc5cc([N+](=O)[O-])ccc5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000252670192 572275688 /nfs/dbraw/zinc/27/56/88/572275688.db2.gz JVBVKJQJHNHXGD-MHZLTWQESA-N -1 0 541.585 3.950 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252670399 572275897 /nfs/dbraw/zinc/27/58/97/572275897.db2.gz KMGBBWPDPFLHOW-DEOSSOPVSA-N -1 0 545.548 3.689 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252670400 572275899 /nfs/dbraw/zinc/27/58/99/572275899.db2.gz KMGBBWPDPFLHOW-XMMPIXPASA-N -1 0 545.548 3.689 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000252671000 572276450 /nfs/dbraw/zinc/27/64/50/572276450.db2.gz MHZQCYDMUPARSC-NRFANRHFSA-N -1 0 518.576 3.549 50 5 KHBARM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000252671001 572276497 /nfs/dbraw/zinc/27/64/97/572276497.db2.gz MHZQCYDMUPARSC-OAQYLSRUSA-N -1 0 518.576 3.549 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000252672062 572277523 /nfs/dbraw/zinc/27/75/23/572277523.db2.gz PBPJEZQHLMRWNS-AREMUKBSSA-N -1 0 557.584 3.558 50 5 KHBARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000252672063 572277526 /nfs/dbraw/zinc/27/75/26/572277526.db2.gz PBPJEZQHLMRWNS-SANMLTNESA-N -1 0 557.584 3.558 50 5 KHBARM COc1ccc([C@@H]2C3=C(N=c4sc(=Cc5ccc([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000252677700 572281120 /nfs/dbraw/zinc/28/11/20/572281120.db2.gz ZOSFNLCQNWCQIB-AREMUKBSSA-N -1 0 511.559 3.941 50 5 KHBARM COc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000252677701 572281093 /nfs/dbraw/zinc/28/10/93/572281093.db2.gz ZOSFNLCQNWCQIB-SANMLTNESA-N -1 0 511.559 3.941 50 5 KHBARM COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c([O-])cc(C)oc2=O)cc(OC)c1OC ZINC000253471351 572289641 /nfs/dbraw/zinc/28/96/41/572289641.db2.gz PZPIKWFOFSACEY-HNNXBMFYSA-N -1 0 502.451 3.888 50 5 KHBARM COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c([O-])cc(C)oc2=O)cc(OC)c1OC ZINC000253471352 572289606 /nfs/dbraw/zinc/28/96/06/572289606.db2.gz PZPIKWFOFSACEY-OAHLLOKOSA-N -1 0 502.451 3.888 50 5 KHBARM COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471798 572289804 /nfs/dbraw/zinc/28/98/04/572289804.db2.gz ZWUCCNKSMPHUEO-CYBMUJFWSA-N -1 0 516.434 3.608 50 5 KHBARM COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471799 572289819 /nfs/dbraw/zinc/28/98/19/572289819.db2.gz ZWUCCNKSMPHUEO-ZDUSSCGKSA-N -1 0 516.434 3.608 50 5 KHBARM