smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([O-])cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000019075519 526425855 /nfs/dbraw/zinc/42/58/55/526425855.db2.gz TYPURUKJXUUNJX-UHFFFAOYSA-N -1 3 452.375 3.923 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000009209964 554979338 /nfs/dbraw/zinc/97/93/38/554979338.db2.gz ABYRMNMCPPHIFQ-HBMCJLEFSA-N -1 3 460.402 3.554 40 5 JHBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018155767 556295532 /nfs/dbraw/zinc/29/55/32/556295532.db2.gz CEFWHDCPWNQIKV-VABKMULXSA-N -1 3 475.457 3.663 40 5 JHBBHM Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000217389794 569879981 /nfs/dbraw/zinc/87/99/81/569879981.db2.gz KFACZZMHGZERSN-BHIFYINESA-N -1 3 474.429 3.863 40 5 JHBBHM O=C(CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1)Nc1ccc([N+](=O)[O-])cc1 ZINC000408541955 570191774 /nfs/dbraw/zinc/19/17/74/570191774.db2.gz GBKMUXBQPINMOC-UHFFFAOYSA-N -1 3 450.274 3.579 40 5 JHBBHM O=C(CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000408541955 570191775 /nfs/dbraw/zinc/19/17/75/570191775.db2.gz GBKMUXBQPINMOC-UHFFFAOYSA-N -1 3 450.274 3.579 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018190137 556300582 /nfs/dbraw/zinc/30/05/82/556300582.db2.gz FDRVSJNOHWSSMY-VJBWXMMDSA-N -1 3 493.447 3.802 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102748660 569820459 /nfs/dbraw/zinc/82/04/59/569820459.db2.gz CEFWHDCPWNQIKV-XPWALMASSA-N -1 3 475.457 3.663 40 5 JHBBHM O=C(c1ccccc1[N+](=O)[O-])N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000013083178 556279067 /nfs/dbraw/zinc/27/90/67/556279067.db2.gz ZCEKIAVBCCMAAK-UHFFFAOYSA-N -1 3 493.911 3.557 40 5 JHBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018156868 556295918 /nfs/dbraw/zinc/29/59/18/556295918.db2.gz IIKLQEGSDUZIGC-HJOGWXRNSA-N -1 3 489.484 3.972 40 5 JHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000009328627 555099270 /nfs/dbraw/zinc/09/92/70/555099270.db2.gz BNEXLFTYXKUVTR-NJYVYQBISA-N -1 3 478.392 3.693 40 5 JHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000018096772 556286864 /nfs/dbraw/zinc/28/68/64/556286864.db2.gz BNEXLFTYXKUVTR-HKBOAZHASA-N -1 3 478.392 3.693 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127278 569783895 /nfs/dbraw/zinc/78/38/95/569783895.db2.gz CEFWHDCPWNQIKV-VJBWXMMDSA-N -1 3 475.457 3.663 40 5 JHBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399427 569826520 /nfs/dbraw/zinc/82/65/20/569826520.db2.gz HCHFUZBPDUIWIS-CQSZACIVSA-N -1 3 498.883 3.538 40 5 JHBBHM O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400290 569827576 /nfs/dbraw/zinc/82/75/76/569827576.db2.gz CVKSACCDELHXPY-AWEZNQCLSA-N -1 3 488.382 3.505 40 5 JHBBHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000408675075 570009993 /nfs/dbraw/zinc/00/99/93/570009993.db2.gz GHLJBUQMPCNQKF-UHFFFAOYSA-N -1 3 459.455 3.861 40 5 JHBBHM Cn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408541371 570191606 /nfs/dbraw/zinc/19/16/06/570191606.db2.gz CLAKXWZYGGFKDH-UHFFFAOYSA-N -1 3 482.291 3.728 40 5 JHBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399329 569826438 /nfs/dbraw/zinc/82/64/38/569826438.db2.gz NSAPVZCXVCEWBX-CQSZACIVSA-N -1 3 498.883 3.538 40 5 JHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000002238715 554108743 /nfs/dbraw/zinc/10/87/43/554108743.db2.gz SNAIXWGWRZKBQP-NJYVYQBISA-N -1 3 460.402 3.554 40 5 JHBBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000012017586 555885267 /nfs/dbraw/zinc/88/52/67/555885267.db2.gz KLZMKBDOVNSZSV-XPWALMASSA-N -1 3 459.458 3.963 40 5 JHBBHM O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400296 569827499 /nfs/dbraw/zinc/82/74/99/569827499.db2.gz GEAMIOXMYIEXAL-CQSZACIVSA-N -1 3 488.382 3.505 40 5 JHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000217410990 569880019 /nfs/dbraw/zinc/88/00/19/569880019.db2.gz HVSLJCNNKSPPCA-NJYVYQBISA-N -1 3 460.402 3.554 40 5 JHBBHM CC(=O)Nc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102765623 569822849 /nfs/dbraw/zinc/82/28/49/569822849.db2.gz DECWLHVNAHLOPI-XPWALMASSA-N -1 3 472.457 3.604 40 5 JHBBHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000020009837 555585559 /nfs/dbraw/zinc/58/55/59/555585559.db2.gz DHXGSZYGSKBDAM-LJQANCHMSA-N -1 3 489.937 3.785 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018208481 556310125 /nfs/dbraw/zinc/31/01/25/556310125.db2.gz URRNKCCGLYISGN-VJBWXMMDSA-N -1 3 493.447 3.802 40 5 JHBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018208483 556310204 /nfs/dbraw/zinc/31/02/04/556310204.db2.gz URRNKCCGLYISGN-VABKMULXSA-N -1 3 493.447 3.802 40 5 JHBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101151151 569784693 /nfs/dbraw/zinc/78/46/93/569784693.db2.gz LVEVNSILPXFQHJ-HJOGWXRNSA-N -1 3 489.484 3.972 40 5 JHBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399428 569826544 /nfs/dbraw/zinc/82/65/44/569826544.db2.gz HCHFUZBPDUIWIS-AWEZNQCLSA-N -1 3 498.883 3.538 40 5 JHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000013786691 555619422 /nfs/dbraw/zinc/61/94/22/555619422.db2.gz ABYRMNMCPPHIFQ-HKBOAZHASA-N -1 3 460.402 3.554 40 5 JHBBHM CC(=O)Nc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101234438 569787792 /nfs/dbraw/zinc/78/77/92/569787792.db2.gz DECWLHVNAHLOPI-VABKMULXSA-N -1 3 472.457 3.604 40 5 JHBBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000102698563 569816050 /nfs/dbraw/zinc/81/60/50/569816050.db2.gz VBVWROWRQDQKRV-XPWALMASSA-N -1 3 475.457 3.663 40 5 JHBBHM COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102734117 569818417 /nfs/dbraw/zinc/81/84/17/569818417.db2.gz OHQNDLZFMYZILX-XPWALMASSA-N -1 3 475.457 3.663 40 5 JHBBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1 ZINC000408675393 570010318 /nfs/dbraw/zinc/01/03/18/570010318.db2.gz XSFXMGZWQOJSIC-UHFFFAOYSA-N -1 3 471.491 3.730 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102738666 569818923 /nfs/dbraw/zinc/81/89/23/569818923.db2.gz IIKLQEGSDUZIGC-TZRRMPRUSA-N -1 3 489.484 3.972 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000017824876 522967781 /nfs/dbraw/zinc/96/77/81/522967781.db2.gz LVEVNSILPXFQHJ-SGNDLWITSA-N -1 3 489.484 3.972 40 5 JHBBHM O=C(CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000408544996 570192698 /nfs/dbraw/zinc/19/26/98/570192698.db2.gz LCRPASOCYMQNNU-UHFFFAOYSA-N -1 3 468.264 3.718 40 5 JHBBHM O=C(CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000408544996 570192699 /nfs/dbraw/zinc/19/26/99/570192699.db2.gz LCRPASOCYMQNNU-UHFFFAOYSA-N -1 3 468.264 3.718 40 5 JHBBHM COc1ccc([N-]C(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000009064658 194518889 /nfs/dbraw/zinc/51/88/89/194518889.db2.gz AWNADHGFHHPWDD-UHFFFAOYSA-N -1 3 459.484 3.629 40 5 JHBBHM Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018178334 556298711 /nfs/dbraw/zinc/29/87/11/556298711.db2.gz KFACZZMHGZERSN-FSSWDIPSSA-N -1 3 474.429 3.863 40 5 JHBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000012576312 556076020 /nfs/dbraw/zinc/07/60/20/556076020.db2.gz PRHSOFZZEBXTCR-UHFFFAOYSA-N -1 3 460.399 3.695 40 5 JHBBHM O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCNCC2)c([N+](=O)[O-])c1[N-]N(c1ccccc1)c1ccccc1 ZINC000100496517 569762469 /nfs/dbraw/zinc/76/24/69/569762469.db2.gz DROGBWKHNVOXJY-UHFFFAOYSA-N -1 3 479.453 3.986 40 5 JHBBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000100887076 569774228 /nfs/dbraw/zinc/77/42/28/569774228.db2.gz VBVWROWRQDQKRV-VJBWXMMDSA-N -1 3 475.457 3.663 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102750898 569820819 /nfs/dbraw/zinc/82/08/19/569820819.db2.gz FDRVSJNOHWSSMY-XPWALMASSA-N -1 3 493.447 3.802 40 5 JHBBHM COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000018098494 556287486 /nfs/dbraw/zinc/28/74/86/556287486.db2.gz OHQNDLZFMYZILX-VJBWXMMDSA-N -1 3 475.457 3.663 40 5 JHBBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000034890535 569669289 /nfs/dbraw/zinc/66/92/89/569669289.db2.gz PVNFQJNSRMQZIR-UHFFFAOYSA-N -1 3 471.491 3.812 40 5 JHBBHM O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400292 569827619 /nfs/dbraw/zinc/82/76/19/569827619.db2.gz CVKSACCDELHXPY-CQSZACIVSA-N -1 3 488.382 3.505 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000217985622 569882398 /nfs/dbraw/zinc/88/23/98/569882398.db2.gz OYBIPZLORQVUKO-HBMCJLEFSA-N -1 3 460.402 3.554 40 5 JHBBHM COc1ccc([N-]C(=S)NC(=O)c2cc(Br)cc(C)c2OC)c([N+](=O)[O-])c1 ZINC000014269681 555759823 /nfs/dbraw/zinc/75/98/23/555759823.db2.gz SPHTYPJNMCUTME-UHFFFAOYSA-N -1 3 454.302 3.810 40 5 JHBBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000018066759 556282638 /nfs/dbraw/zinc/28/26/38/556282638.db2.gz VBVWROWRQDQKRV-VABKMULXSA-N -1 3 475.457 3.663 40 5 JHBBHM Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000408542743 570191850 /nfs/dbraw/zinc/19/18/50/570191850.db2.gz KWJLYTNWEVOHQN-UHFFFAOYSA-N -1 3 464.301 3.589 40 5 JHBBHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000020009835 555585520 /nfs/dbraw/zinc/58/55/20/555585520.db2.gz DHXGSZYGSKBDAM-IBGZPJMESA-N -1 3 489.937 3.785 40 5 JHBBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000033741930 569633186 /nfs/dbraw/zinc/63/31/86/569633186.db2.gz BZSNWYJIFBPYDG-UHFFFAOYSA-N -1 3 471.491 3.730 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000101167782 569785682 /nfs/dbraw/zinc/78/56/82/569785682.db2.gz ABYRMNMCPPHIFQ-ACRUOGEOSA-N -1 3 460.402 3.554 40 5 JHBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000408545228 570192827 /nfs/dbraw/zinc/19/28/27/570192827.db2.gz ZTCPGGTZSFQJRF-UHFFFAOYSA-N -1 3 464.301 3.887 40 5 JHBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1 ZINC000408545228 570192828 /nfs/dbraw/zinc/19/28/28/570192828.db2.gz ZTCPGGTZSFQJRF-UHFFFAOYSA-N -1 3 464.301 3.887 40 5 JHBBHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000012485348 555987366 /nfs/dbraw/zinc/98/73/66/555987366.db2.gz KWCOKRBMVKCXAZ-UHFFFAOYSA-N -1 3 472.435 3.565 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018156866 556295791 /nfs/dbraw/zinc/29/57/91/556295791.db2.gz IIKLQEGSDUZIGC-SGNDLWITSA-N -1 3 489.484 3.972 40 5 JHBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101098107 569782427 /nfs/dbraw/zinc/78/24/27/569782427.db2.gz HTCXICINKGOFAI-HJOGWXRNSA-N -1 3 489.484 3.972 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000101209081 569787192 /nfs/dbraw/zinc/78/71/92/569787192.db2.gz BNEXLFTYXKUVTR-HBMCJLEFSA-N -1 3 478.392 3.693 40 5 JHBBHM COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000101075492 569781501 /nfs/dbraw/zinc/78/15/01/569781501.db2.gz OHQNDLZFMYZILX-VABKMULXSA-N -1 3 475.457 3.663 40 5 JHBBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=C2Nc3ccc(Cl)cc3[C@@H](c3ccccc3)N2)cc1 ZINC000016478508 527376950 /nfs/dbraw/zinc/37/69/50/527376950.db2.gz GBILZUKMAUEVDF-LJQANCHMSA-N -1 3 457.899 3.602 40 5 JHBBHM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000017919355 556271648 /nfs/dbraw/zinc/27/16/48/556271648.db2.gz LYPNGYSKAYHGLJ-FSSWDIPSSA-N -1 3 463.421 3.794 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018086211 556285444 /nfs/dbraw/zinc/28/54/44/556285444.db2.gz HTCXICINKGOFAI-SGNDLWITSA-N -1 3 489.484 3.972 40 5 JHBBHM Cc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3[O-])n[nH]2)cc1[N+](=O)[O-] ZINC000408545128 570192690 /nfs/dbraw/zinc/19/26/90/570192690.db2.gz YVOODISOMCBOFK-UHFFFAOYSA-N -1 3 464.301 3.887 40 5 JHBBHM Cc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3[O-])n2)cc1[N+](=O)[O-] ZINC000408545128 570192691 /nfs/dbraw/zinc/19/26/91/570192691.db2.gz YVOODISOMCBOFK-UHFFFAOYSA-N -1 3 464.301 3.887 40 5 JHBBHM CC(=O)Nc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018067029 556282606 /nfs/dbraw/zinc/28/26/06/556282606.db2.gz DECWLHVNAHLOPI-VJBWXMMDSA-N -1 3 472.457 3.604 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102753760 569821118 /nfs/dbraw/zinc/82/11/18/569821118.db2.gz LVEVNSILPXFQHJ-TZRRMPRUSA-N -1 3 489.484 3.972 40 5 JHBBHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCC(C)CC1 ZINC000014400347 555805872 /nfs/dbraw/zinc/80/58/72/555805872.db2.gz VFAWUUZQHIASMX-UHFFFAOYSA-N -1 3 467.931 3.930 40 5 JHBBHM O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000013083551 556279919 /nfs/dbraw/zinc/27/99/19/556279919.db2.gz MKZVRYGEGSVKGJ-MRXNPFEDSA-N -1 3 493.911 3.557 40 5 JHBBHM COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000101112592 569783220 /nfs/dbraw/zinc/78/32/20/569783220.db2.gz LYPNGYSKAYHGLJ-FKBYEOEOSA-N -1 3 463.421 3.794 40 5 JHBBHM COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102734114 569818449 /nfs/dbraw/zinc/81/84/49/569818449.db2.gz OHQNDLZFMYZILX-RJGXRXQPSA-N -1 3 475.457 3.663 40 5 JHBBHM O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400294 569827546 /nfs/dbraw/zinc/82/75/46/569827546.db2.gz GEAMIOXMYIEXAL-AWEZNQCLSA-N -1 3 488.382 3.505 40 5 JHBBHM O=C([N-]c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000104579942 569845969 /nfs/dbraw/zinc/84/59/69/569845969.db2.gz NBANAESGOQJTCP-UHFFFAOYSA-N -1 3 496.348 3.824 40 5 JHBBHM Cc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3[O-])n2C)cc1[N+](=O)[O-] ZINC000408544009 570192210 /nfs/dbraw/zinc/19/22/10/570192210.db2.gz RIPMENLLHLJXJB-UHFFFAOYSA-N -1 3 478.328 3.898 40 5 JHBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000101167770 569785679 /nfs/dbraw/zinc/78/56/79/569785679.db2.gz ABYRMNMCPPHIFQ-NJYVYQBISA-N -1 3 460.402 3.554 40 5 JHBBHM COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102766022 569822846 /nfs/dbraw/zinc/82/28/46/569822846.db2.gz URRNKCCGLYISGN-XPWALMASSA-N -1 3 493.447 3.802 40 5 JHBBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 ZINC000108165661 569858934 /nfs/dbraw/zinc/85/89/34/569858934.db2.gz WSHGDFQHCRAVJS-UHFFFAOYSA-N -1 3 471.491 3.730 40 5 JHBBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000138598126 569865974 /nfs/dbraw/zinc/86/59/74/569865974.db2.gz KLZMKBDOVNSZSV-RJGXRXQPSA-N -1 3 459.458 3.963 40 5 JHBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cc(Br)ccc2[O-])n1C ZINC000408545448 570192830 /nfs/dbraw/zinc/19/28/30/570192830.db2.gz YVTGVGHKMPQIKF-UHFFFAOYSA-N -1 3 478.328 3.898 40 5 JHBBHM O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000013083180 556279190 /nfs/dbraw/zinc/27/91/90/556279190.db2.gz CJDVDDRHGBSIHE-UHFFFAOYSA-N -1 3 493.911 3.557 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000217846028 569881801 /nfs/dbraw/zinc/88/18/01/569881801.db2.gz SNAIXWGWRZKBQP-HBMCJLEFSA-N -1 3 460.402 3.554 40 5 JHBBHM Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408544998 570192686 /nfs/dbraw/zinc/19/26/86/570192686.db2.gz WSLSKDQQVJAHLE-UHFFFAOYSA-N -1 3 464.301 3.589 40 5 JHBBHM O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000013083553 556279955 /nfs/dbraw/zinc/27/99/55/556279955.db2.gz MKZVRYGEGSVKGJ-INIZCTEOSA-N -1 3 493.911 3.557 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000101209084 569787159 /nfs/dbraw/zinc/78/71/59/569787159.db2.gz BNEXLFTYXKUVTR-ACRUOGEOSA-N -1 3 478.392 3.693 40 5 JHBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399330 569826385 /nfs/dbraw/zinc/82/63/85/569826385.db2.gz NSAPVZCXVCEWBX-AWEZNQCLSA-N -1 3 498.883 3.538 40 5 JHBBHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018190139 556300786 /nfs/dbraw/zinc/30/07/86/556300786.db2.gz FDRVSJNOHWSSMY-VABKMULXSA-N -1 3 493.447 3.802 40 5 JHBBHM Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101164957 569785442 /nfs/dbraw/zinc/78/54/42/569785442.db2.gz KFACZZMHGZERSN-FKBYEOEOSA-N -1 3 474.429 3.863 40 5 JHBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000038159910 569799593 /nfs/dbraw/zinc/79/95/93/569799593.db2.gz PHWKGHAERNHNQL-UHFFFAOYSA-N -1 3 464.301 3.887 40 5 JHBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1 ZINC000038159910 569799594 /nfs/dbraw/zinc/79/95/94/569799594.db2.gz PHWKGHAERNHNQL-UHFFFAOYSA-N -1 3 464.301 3.887 40 5 JHBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000217410917 569879973 /nfs/dbraw/zinc/87/99/73/569879973.db2.gz HVSLJCNNKSPPCA-HBMCJLEFSA-N -1 3 460.402 3.554 40 5 JHBBHM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102743873 569819430 /nfs/dbraw/zinc/81/94/30/569819430.db2.gz LYPNGYSKAYHGLJ-BHIFYINESA-N -1 3 463.421 3.794 40 5 JHBBHM O=C([N-]C1=S=C(c2ccc([N+](=O)[O-])cc2)N=N1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408710509 570025249 /nfs/dbraw/zinc/02/52/49/570025249.db2.gz YJJXLAYZSKLYKN-UHFFFAOYSA-N -1 3 490.457 3.950 40 5 JHBBHM