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)C(CC(=O)c2ccccc2)=C([O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408684220 556617253 /nfs/dbraw/zinc/61/72/53/556617253.db2.gz NBBJRBANMYRDGJ-JOCHJYFZSA-N -1 3 437.473 4.201 40 5 IIBBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000101154766 557262409 /nfs/dbraw/zinc/26/24/09/557262409.db2.gz WKNBXXKEUJIMDM-ZRBLBEILSA-N -1 3 443.459 4.263 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012492127 569304478 /nfs/dbraw/zinc/30/44/78/569304478.db2.gz KZOBOFANLRSHHP-UHFFFAOYSA-N -1 3 449.847 4.440 40 5 IIBBHM CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2[C@H]2C(=O)[N-]C(SCC)=NN12 ZINC000588229077 569145724 /nfs/dbraw/zinc/14/57/24/569145724.db2.gz CDYFNAOCMSDVPA-RBUKOAKNSA-N -1 3 441.513 4.005 40 5 IIBBHM O=C([O-])C1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3sc4ccccc4n23)CC1 ZINC000002528882 569407773 /nfs/dbraw/zinc/40/77/73/569407773.db2.gz BEERPNADQDAHHR-UHFFFAOYSA-N -1 3 436.493 4.421 40 5 IIBBHM Cc1c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cccc1[N+](=O)[O-] ZINC000408923879 556623272 /nfs/dbraw/zinc/62/32/72/556623272.db2.gz HREVIFRPIADDKN-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM CCC(C)(C)[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409351903 556637852 /nfs/dbraw/zinc/63/78/52/556637852.db2.gz BPKLNGPDTLANID-AKCHCHLHSA-N -1 3 441.450 4.439 40 5 IIBBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000013687197 556711421 /nfs/dbraw/zinc/71/14/21/556711421.db2.gz PKIPREABKFBABA-VJBWXMMDSA-N -1 3 443.459 4.263 40 5 IIBBHM CCOc1ccc(C(=O)NC(=S)[N-]c2c3cccnc3ccc2[N+](=O)[O-])cc1Cl ZINC000032111860 568781296 /nfs/dbraw/zinc/78/12/96/568781296.db2.gz NCLHJVHZFDJPKE-UHFFFAOYSA-N -1 3 430.873 4.322 40 5 IIBBHM COc1ccc([N-]C(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000017101316 569173795 /nfs/dbraw/zinc/17/37/95/569173795.db2.gz CRKGIQQGSZQFJS-UHFFFAOYSA-N -1 3 437.477 4.309 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000012482605 569304520 /nfs/dbraw/zinc/30/45/20/569304520.db2.gz JBJIWNXZGFNLPD-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM CCCCc1ccc2nc(NC(=S)[N-]C(=O)COc3ccccc3[N+](=O)[O-])sc2c1 ZINC000032118898 569583619 /nfs/dbraw/zinc/58/36/19/569583619.db2.gz REHIQMCKLUTKTE-UHFFFAOYSA-N -1 3 444.538 4.439 40 5 IIBBHM CC(C)(C)[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409099799 556630173 /nfs/dbraw/zinc/63/01/73/556630173.db2.gz UFOZJYYGQGXAGA-ZXYWRSMDSA-N -1 3 427.423 4.049 40 5 IIBBHM O=C(CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000409381778 556639068 /nfs/dbraw/zinc/63/90/68/556639068.db2.gz WEVGYTZPXNZZGD-UHFFFAOYSA-N -1 3 447.476 4.279 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000101035062 557214430 /nfs/dbraw/zinc/21/44/30/557214430.db2.gz HBXSYPXOUMPLMU-NJYVYQBISA-N -1 3 449.850 4.299 40 5 IIBBHM Cc1ccccc1N1OC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000006162642 568848690 /nfs/dbraw/zinc/84/86/90/568848690.db2.gz IOVYATFMQVVEGT-BHIFYINESA-N -1 3 447.422 4.093 40 5 IIBBHM Cc1ccc([N-]C(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c([N+](=O)[O-])c1 ZINC000034895646 569248122 /nfs/dbraw/zinc/24/81/22/569248122.db2.gz HLQZJYKEEFDBQC-UHFFFAOYSA-N -1 3 426.410 4.198 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000059133037 569459450 /nfs/dbraw/zinc/45/94/50/569459450.db2.gz YAVXNOPPCZRGQZ-GIDUJCDVSA-N -1 3 437.477 4.356 40 5 IIBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000015411112 526082897 /nfs/dbraw/zinc/08/28/97/526082897.db2.gz MEFIUUUKKOUHQY-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)c(C)c1 ZINC000409173666 556633099 /nfs/dbraw/zinc/63/30/99/556633099.db2.gz OECQPZMYWJMENQ-UHFFFAOYSA-N -1 3 439.493 4.194 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102710658 557367974 /nfs/dbraw/zinc/36/79/74/557367974.db2.gz ZQCIRMREFLSTAI-NJYVYQBISA-N -1 3 449.850 4.299 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccccc1Cl ZINC000102736758 557371211 /nfs/dbraw/zinc/37/12/11/557371211.db2.gz ZZNCQVJBBNCZSD-NJYVYQBISA-N -1 3 449.850 4.299 40 5 IIBBHM Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102737711 557371238 /nfs/dbraw/zinc/37/12/38/557371238.db2.gz UEWFDSYOPMVXMZ-BHIFYINESA-N -1 3 447.422 4.093 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000224538020 568937522 /nfs/dbraw/zinc/93/75/22/568937522.db2.gz UXGHVNPOSLERKX-UHFFFAOYSA-N -1 3 449.847 4.440 40 5 IIBBHM Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101092701 557243236 /nfs/dbraw/zinc/24/32/36/557243236.db2.gz UEWFDSYOPMVXMZ-FSSWDIPSSA-N -1 3 447.422 4.093 40 5 IIBBHM O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000019934239 569331978 /nfs/dbraw/zinc/33/19/78/569331978.db2.gz UOTKLEBHQFAKGK-UHFFFAOYSA-N -1 3 431.857 4.301 40 5 IIBBHM CC(C)(C)[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409099793 556954966 /nfs/dbraw/zinc/95/49/66/556954966.db2.gz UFOZJYYGQGXAGA-FRIZHTMISA-N -1 3 427.423 4.049 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000224538088 568937494 /nfs/dbraw/zinc/93/74/94/568937494.db2.gz PNOCLKOUWCSWKZ-UHFFFAOYSA-N -1 3 449.847 4.440 40 5 IIBBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000009185426 569294070 /nfs/dbraw/zinc/29/40/70/569294070.db2.gz WKNBXXKEUJIMDM-ZLNRFVROSA-N -1 3 443.459 4.263 40 5 IIBBHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000100979729 557208947 /nfs/dbraw/zinc/20/89/47/557208947.db2.gz BAOOYJHBRZQXGB-VABKMULXSA-N -1 3 443.459 4.208 40 5 IIBBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000101237112 557263823 /nfs/dbraw/zinc/26/38/23/557263823.db2.gz IVBAGKFXHHRVFK-VJBWXMMDSA-N -1 3 443.459 4.263 40 5 IIBBHM CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102735686 557371169 /nfs/dbraw/zinc/37/11/69/557371169.db2.gz KQUUKWFYSLEOIV-XPWALMASSA-N -1 3 443.459 4.208 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000102759321 557380901 /nfs/dbraw/zinc/38/09/01/557380901.db2.gz ZVQDMUNZKRPRMG-HKBOAZHASA-N -1 3 449.850 4.299 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000100712025 556655968 /nfs/dbraw/zinc/65/59/68/556655968.db2.gz OCOMGUVWMJYQJY-HKBOAZHASA-N -1 3 449.850 4.299 40 5 IIBBHM CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102735682 557371119 /nfs/dbraw/zinc/37/11/19/557371119.db2.gz KQUUKWFYSLEOIV-RJGXRXQPSA-N -1 3 443.459 4.208 40 5 IIBBHM CSc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1NC(=O)C(C)C ZINC000223413335 568826431 /nfs/dbraw/zinc/82/64/31/568826431.db2.gz DKJGNOCSEWWKIB-UHFFFAOYSA-N -1 3 443.934 4.365 40 5 IIBBHM O=C(COc1ccc(Cl)cc1)[N-]C(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000016399998 569583546 /nfs/dbraw/zinc/58/35/46/569583546.db2.gz HSLPXICRXQDRJJ-UHFFFAOYSA-N -1 3 448.913 4.264 40 5 IIBBHM Cc1cc2sc(NC(=S)[N-]C(=O)COc3ccccc3[N+](=O)[O-])nc2cc1Cl ZINC000016284256 569584016 /nfs/dbraw/zinc/58/40/16/569584016.db2.gz VGDUYPRVNTXJLY-UHFFFAOYSA-N -1 3 436.902 4.058 40 5 IIBBHM Cc1ccc([N-]C(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000017094783 569172414 /nfs/dbraw/zinc/17/24/14/569172414.db2.gz NSJAKLAHUKWHBJ-UHFFFAOYSA-N -1 3 426.410 4.198 40 5 IIBBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000009292253 569295109 /nfs/dbraw/zinc/29/51/09/569295109.db2.gz IVBAGKFXHHRVFK-ZLNRFVROSA-N -1 3 443.459 4.263 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C ZINC000013980892 557199860 /nfs/dbraw/zinc/19/98/60/557199860.db2.gz VQYFYQFPNMWLGY-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1Cl ZINC000101135659 557261369 /nfs/dbraw/zinc/26/13/69/557261369.db2.gz KFNBYDOZONUQFI-ACRUOGEOSA-N -1 3 449.850 4.299 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1Cl ZINC000101135664 557261478 /nfs/dbraw/zinc/26/14/78/557261478.db2.gz KFNBYDOZONUQFI-HBMCJLEFSA-N -1 3 449.850 4.299 40 5 IIBBHM C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C1ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000009272171 569294911 /nfs/dbraw/zinc/29/49/11/569294911.db2.gz UOSGPBIVRHWILZ-IMSXRSKXSA-N -1 3 429.432 4.036 40 5 IIBBHM Cc1ccccc1N1OC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000012017544 569303582 /nfs/dbraw/zinc/30/35/82/569303582.db2.gz OCTBGNLBMWPCNX-HSALFYBXSA-N -1 3 435.461 4.016 40 5 IIBBHM O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000408906184 556884480 /nfs/dbraw/zinc/88/44/80/556884480.db2.gz CTDNSMAMIFTMLM-YIXHJXPBSA-N -1 3 441.440 4.187 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000101035066 557214517 /nfs/dbraw/zinc/21/45/17/557214517.db2.gz HBXSYPXOUMPLMU-HKBOAZHASA-N -1 3 449.850 4.299 40 5 IIBBHM O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3[O-])n2-c2ccccc2)c2nonc21 ZINC000408606837 557421295 /nfs/dbraw/zinc/42/12/95/557421295.db2.gz RDRMQVXJGWDMAA-UHFFFAOYSA-N -1 3 432.421 4.236 40 5 IIBBHM CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@@H]2C(=O)[N-]C(SCC)=NN21 ZINC000588229075 569145525 /nfs/dbraw/zinc/14/55/25/569145525.db2.gz CDYFNAOCMSDVPA-MOPGFXCFSA-N -1 3 441.513 4.005 40 5 IIBBHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000100979737 557208825 /nfs/dbraw/zinc/20/88/25/557208825.db2.gz BAOOYJHBRZQXGB-ZRBLBEILSA-N -1 3 443.459 4.208 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1 ZINC000012482615 569304513 /nfs/dbraw/zinc/30/45/13/569304513.db2.gz KUWIKAQXHAWYNI-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM Cc1ccc(S(=O)(=O)C(CC(=O)c2cccc([N+](=O)[O-])c2)=C([O-])c2ccccc2)cc1 ZINC000408677528 556614846 /nfs/dbraw/zinc/61/48/46/556614846.db2.gz CBKITDOAQMXHGH-JOCHJYFZSA-N -1 3 437.473 4.201 40 5 IIBBHM CC(C)(C)[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409099797 556954918 /nfs/dbraw/zinc/95/49/18/556954918.db2.gz UFOZJYYGQGXAGA-WTANOLMUSA-N -1 3 427.423 4.049 40 5 IIBBHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013997901 557257126 /nfs/dbraw/zinc/25/71/26/557257126.db2.gz JEIIWJFVRLEKQF-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1Cl ZINC000018129727 527119518 /nfs/dbraw/zinc/11/95/18/527119518.db2.gz KFNBYDOZONUQFI-NJYVYQBISA-N -1 3 449.850 4.299 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000013752320 556726003 /nfs/dbraw/zinc/72/60/03/556726003.db2.gz HBXSYPXOUMPLMU-ACRUOGEOSA-N -1 3 449.850 4.299 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccccc1Cl ZINC000102736757 557371271 /nfs/dbraw/zinc/37/12/71/557371271.db2.gz ZZNCQVJBBNCZSD-HBMCJLEFSA-N -1 3 449.850 4.299 40 5 IIBBHM Cc1c(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cccc1[N+](=O)[O-] ZINC000015790928 568837946 /nfs/dbraw/zinc/83/79/46/568837946.db2.gz VYPXKLTXFGCIBI-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc2)cc1 ZINC000408688892 556616851 /nfs/dbraw/zinc/61/68/51/556616851.db2.gz XAUSYDMGQVUGGN-QFIPXVFZSA-N -1 3 437.473 4.201 40 5 IIBBHM C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000001138968 568661896 /nfs/dbraw/zinc/66/18/96/568661896.db2.gz UOSGPBIVRHWILZ-DPLHUUCSSA-N -1 3 429.432 4.036 40 5 IIBBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000017916925 569275274 /nfs/dbraw/zinc/27/52/74/569275274.db2.gz WKNBXXKEUJIMDM-VJBWXMMDSA-N -1 3 443.459 4.263 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000059132969 569459381 /nfs/dbraw/zinc/45/93/81/569459381.db2.gz HNEAXWDFDGBQCV-VGOFMYFVSA-N -1 3 437.477 4.356 40 5 IIBBHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000059422254 569461352 /nfs/dbraw/zinc/46/13/52/569461352.db2.gz AHAKVVMQYOCKLO-UHFFFAOYSA-N -1 3 439.493 4.194 40 5 IIBBHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013997883 557257123 /nfs/dbraw/zinc/25/71/23/557257123.db2.gz RJWOCACJVMNBFJ-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000101154762 557262488 /nfs/dbraw/zinc/26/24/88/557262488.db2.gz WKNBXXKEUJIMDM-VABKMULXSA-N -1 3 443.459 4.263 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102763616 557385243 /nfs/dbraw/zinc/38/52/43/557385243.db2.gz QZSZKPFFTURYGA-HBMCJLEFSA-N -1 3 449.850 4.299 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000224526835 568937171 /nfs/dbraw/zinc/93/71/71/568937171.db2.gz RTWWPCBDECWWKW-UHFFFAOYSA-N -1 3 431.857 4.301 40 5 IIBBHM O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000224529014 568937185 /nfs/dbraw/zinc/93/71/85/568937185.db2.gz BCTLSSXDGAZOFL-MDWZMJQESA-N -1 3 441.440 4.187 40 5 IIBBHM O=C(NC(=S)Nc1cc(Cl)ccc1[O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000017099239 569173572 /nfs/dbraw/zinc/17/35/72/569173572.db2.gz AGPLQBBISAJUEB-UHFFFAOYSA-N -1 3 434.905 4.071 40 5 IIBBHM C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000009272173 569294950 /nfs/dbraw/zinc/29/49/50/569294950.db2.gz UOSGPBIVRHWILZ-LGVFNWMJSA-N -1 3 429.432 4.036 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000009311890 569295436 /nfs/dbraw/zinc/29/54/36/569295436.db2.gz HBXSYPXOUMPLMU-HBMCJLEFSA-N -1 3 449.850 4.299 40 5 IIBBHM CCC(C)(C)[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409351913 556638128 /nfs/dbraw/zinc/63/81/28/556638128.db2.gz BPKLNGPDTLANID-PTSWNOGYSA-N -1 3 441.450 4.439 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224527251 568937125 /nfs/dbraw/zinc/93/71/25/568937125.db2.gz FUNAODJHSYGOJT-UHFFFAOYSA-N -1 3 431.857 4.301 40 5 IIBBHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000013687112 556711387 /nfs/dbraw/zinc/71/13/87/556711387.db2.gz BAOOYJHBRZQXGB-VJBWXMMDSA-N -1 3 443.459 4.208 40 5 IIBBHM Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018057307 569284555 /nfs/dbraw/zinc/28/45/55/569284555.db2.gz UEWFDSYOPMVXMZ-FKBYEOEOSA-N -1 3 447.422 4.093 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102730968 557371262 /nfs/dbraw/zinc/37/12/62/557371262.db2.gz IPOJZKGPOKENFE-HKBOAZHASA-N -1 3 449.850 4.299 40 5 IIBBHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1ccc(C)cc1[N+](=O)[O-] ZINC000017101897 569173290 /nfs/dbraw/zinc/17/32/90/569173290.db2.gz SZZXXQAHFIGMBY-UHFFFAOYSA-N -1 3 438.303 4.110 40 5 IIBBHM O=C([N-]N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408653998 556613507 /nfs/dbraw/zinc/61/35/07/556613507.db2.gz QHVZUBINTUQJHW-UHFFFAOYSA-N -1 3 449.033 4.149 40 5 IIBBHM O=C(CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000409380643 556639154 /nfs/dbraw/zinc/63/91/54/556639154.db2.gz AJDWUZKHWHUSGU-UHFFFAOYSA-N -1 3 447.476 4.279 40 5 IIBBHM CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2[C@@H]2C(=O)[N-]C(SCC)=NN12 ZINC000588229078 557155420 /nfs/dbraw/zinc/15/54/20/557155420.db2.gz CDYFNAOCMSDVPA-RTBURBONSA-N -1 3 441.513 4.005 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102710656 557367933 /nfs/dbraw/zinc/36/79/33/557367933.db2.gz ZQCIRMREFLSTAI-HBMCJLEFSA-N -1 3 449.850 4.299 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000224528252 568937161 /nfs/dbraw/zinc/93/71/61/568937161.db2.gz KSTPBBGWMUYVJZ-UHFFFAOYSA-N -1 3 449.847 4.440 40 5 IIBBHM CCCCc1ccc2nc(NC(=S)[N-]C(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000032118655 569583637 /nfs/dbraw/zinc/58/36/37/569583637.db2.gz UOWGMDMHCACNKY-UHFFFAOYSA-N -1 3 444.538 4.439 40 5 IIBBHM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000408906524 556623311 /nfs/dbraw/zinc/62/33/11/556623311.db2.gz GNIFDHLTIUEWJR-LZWSPWQCSA-N -1 3 441.440 4.187 40 5 IIBBHM CC(C)(C)[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409099795 556954975 /nfs/dbraw/zinc/95/49/75/556954975.db2.gz UFOZJYYGQGXAGA-MUKKUYKPSA-N -1 3 427.423 4.049 40 5 IIBBHM CCC(C)(C)[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409351910 557079301 /nfs/dbraw/zinc/07/93/01/557079301.db2.gz BPKLNGPDTLANID-KKVAFCGZSA-N -1 3 441.450 4.439 40 5 IIBBHM CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017719850 569217835 /nfs/dbraw/zinc/21/78/35/569217835.db2.gz KQUUKWFYSLEOIV-VJBWXMMDSA-N -1 3 443.459 4.208 40 5 IIBBHM CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000095483652 569373788 /nfs/dbraw/zinc/37/37/88/569373788.db2.gz KQUUKWFYSLEOIV-VABKMULXSA-N -1 3 443.459 4.208 40 5 IIBBHM CC(C)n1c(=O)sc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000225714903 569407417 /nfs/dbraw/zinc/40/74/17/569407417.db2.gz IFNMNDCSWUEQRA-UHFFFAOYSA-N -1 3 427.891 4.006 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102710436 557368044 /nfs/dbraw/zinc/36/80/44/557368044.db2.gz NFJLOKYKERBPCB-NJYVYQBISA-N -1 3 449.850 4.299 40 5 IIBBHM O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000223962867 568880134 /nfs/dbraw/zinc/88/01/34/568880134.db2.gz LWUQVWZXZUFHRQ-UHFFFAOYSA-N -1 3 449.847 4.440 40 5 IIBBHM O=C(NC(=S)Nc1c([O-])ccc2ccccc21)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000017100214 569173545 /nfs/dbraw/zinc/17/35/45/569173545.db2.gz YXNMLPDLYIEOAT-UHFFFAOYSA-N -1 3 436.493 4.181 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000059132866 569459434 /nfs/dbraw/zinc/45/94/34/569459434.db2.gz AHBVHXKYFWFVSF-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)cc1[N+](=O)[O-] ZINC000224532021 568937532 /nfs/dbraw/zinc/93/75/32/568937532.db2.gz ZAYSVZYRZDGZHY-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1Cl ZINC000018056377 569284519 /nfs/dbraw/zinc/28/45/19/569284519.db2.gz KFNBYDOZONUQFI-HKBOAZHASA-N -1 3 449.850 4.299 40 5 IIBBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000101237121 557263660 /nfs/dbraw/zinc/26/36/60/557263660.db2.gz IVBAGKFXHHRVFK-ZRBLBEILSA-N -1 3 443.459 4.263 40 5 IIBBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102763618 557384797 /nfs/dbraw/zinc/38/47/97/557384797.db2.gz QZSZKPFFTURYGA-NJYVYQBISA-N -1 3 449.850 4.299 40 5 IIBBHM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)ccc1[N+](=O)[O-] ZINC000408562592 557418106 /nfs/dbraw/zinc/41/81/06/557418106.db2.gz CTIOLEKAWKLSHY-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM COc1ccc([N-]C(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c([N+](=O)[O-])c1 ZINC000017096749 569172411 /nfs/dbraw/zinc/17/24/11/569172411.db2.gz VVRYFSHSJQWSJA-UHFFFAOYSA-N -1 3 430.269 4.046 40 5 IIBBHM O=C([O-])C1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sc4ccccc4n23)CC1 ZINC000002528881 569407781 /nfs/dbraw/zinc/40/77/81/569407781.db2.gz WACZTKPQDDBJIL-UHFFFAOYSA-N -1 3 436.493 4.421 40 5 IIBBHM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1[N+](=O)[O-] ZINC000408906961 556884658 /nfs/dbraw/zinc/88/46/58/556884658.db2.gz LBYYESYMFZWDHL-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102710431 557367887 /nfs/dbraw/zinc/36/78/87/557367887.db2.gz NFJLOKYKERBPCB-HBMCJLEFSA-N -1 3 449.850 4.299 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102730964 557371257 /nfs/dbraw/zinc/37/12/57/557371257.db2.gz IPOJZKGPOKENFE-ACRUOGEOSA-N -1 3 449.850 4.299 40 5 IIBBHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000408578422 557419771 /nfs/dbraw/zinc/41/97/71/557419771.db2.gz UFSHDPIBZSXKBY-UHFFFAOYSA-N -1 3 449.847 4.440 40 5 IIBBHM Cc1ccccc1N1OC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000006162641 568848712 /nfs/dbraw/zinc/84/87/12/568848712.db2.gz IOVYATFMQVVEGT-YPAWHYETSA-N -1 3 447.422 4.093 40 5 IIBBHM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000224529082 568937229 /nfs/dbraw/zinc/93/72/29/568937229.db2.gz MBAFSRXELZDQKT-VGOFMYFVSA-N -1 3 441.440 4.187 40 5 IIBBHM COc1cc(-c2nc3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc(OC)c1OC ZINC000010120223 569299262 /nfs/dbraw/zinc/29/92/62/569299262.db2.gz YNYLRSVVLHWSKJ-UHFFFAOYSA-N -1 3 439.380 4.274 40 5 IIBBHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1 ZINC000059132864 569459427 /nfs/dbraw/zinc/45/94/27/569459427.db2.gz IAXFFKAICYDWKY-UHFFFAOYSA-N -1 3 425.466 4.265 40 5 IIBBHM Cc1cc2sc(NC(=S)[N-]C(=O)COc3ccc([N+](=O)[O-])cc3)nc2cc1Cl ZINC000016284251 569584030 /nfs/dbraw/zinc/58/40/30/569584030.db2.gz SWKJENKEVUSGRU-UHFFFAOYSA-N -1 3 436.902 4.058 40 5 IIBBHM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)ccc1[N+](=O)[O-] ZINC000224538559 568937581 /nfs/dbraw/zinc/93/75/81/568937581.db2.gz LNONJCUYBBIRSL-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM Cc1ccccc1N1OC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1cccs1 ZINC000004163279 569460559 /nfs/dbraw/zinc/46/05/59/569460559.db2.gz OCTBGNLBMWPCNX-VAMGGRTRSA-N -1 3 435.461 4.016 40 5 IIBBHM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc2)cc1 ZINC000408688889 556616358 /nfs/dbraw/zinc/61/63/58/556616358.db2.gz XAUSYDMGQVUGGN-JOCHJYFZSA-N -1 3 437.473 4.201 40 5 IIBBHM Cc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)=C([O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408684221 556617191 /nfs/dbraw/zinc/61/71/91/556617191.db2.gz NBBJRBANMYRDGJ-QFIPXVFZSA-N -1 3 437.473 4.201 40 5 IIBBHM CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)[N-]C(SCC)=NN12 ZINC000588229076 569145716 /nfs/dbraw/zinc/14/57/16/569145716.db2.gz CDYFNAOCMSDVPA-OALUTQOASA-N -1 3 441.513 4.005 40 5 IIBBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000013811005 556743703 /nfs/dbraw/zinc/74/37/03/556743703.db2.gz IVBAGKFXHHRVFK-VABKMULXSA-N -1 3 443.459 4.263 40 5 IIBBHM Cc1c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)cccc1[N+](=O)[O-] ZINC000224528317 568937244 /nfs/dbraw/zinc/93/72/44/568937244.db2.gz HTEFZWCJKXETNW-UHFFFAOYSA-N -1 3 429.429 4.095 40 5 IIBBHM Cc1ccc(S(=O)(=O)C(CC(=O)c2cccc([N+](=O)[O-])c2)=C([O-])c2ccccc2)cc1 ZINC000408677531 556615549 /nfs/dbraw/zinc/61/55/49/556615549.db2.gz CBKITDOAQMXHGH-QFIPXVFZSA-N -1 3 437.473 4.201 40 5 IIBBHM CCC(C)(C)[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)Cc1ccc([N+](=O)[O-])cc1)N2 ZINC000409351907 556638102 /nfs/dbraw/zinc/63/81/02/556638102.db2.gz BPKLNGPDTLANID-IIMJZQEZSA-N -1 3 441.450 4.439 40 5 IIBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000100712020 556655750 /nfs/dbraw/zinc/65/57/50/556655750.db2.gz OCOMGUVWMJYQJY-ACRUOGEOSA-N -1 3 449.850 4.299 40 5 IIBBHM