smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 ZINC000101154766 557262411 /nfs/dbraw/zinc/26/24/11/557262411.db2.gz WKNBXXKEUJIMDM-ZRBLBEILSA-N 0 3 443.459 4.263 40 5 IIBBHN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009313344 569295278 /nfs/dbraw/zinc/29/52/78/569295278.db2.gz QTTJYWUJBQKXDZ-XQUALCHDSA-N 0 3 441.443 4.491 40 5 IIBBHN O=[N+]([O-])c1ccccc1NC1CCN(CCCC2(c3ccc(F)cc3)OCCO2)CC1 ZINC000005487906 569155561 /nfs/dbraw/zinc/15/55/61/569155561.db2.gz SWWABTYZAPRWPJ-UHFFFAOYSA-N 0 3 429.492 4.290 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 ZINC000013687197 556711423 /nfs/dbraw/zinc/71/14/23/556711423.db2.gz PKIPREABKFBABA-VJBWXMMDSA-N 0 3 443.459 4.263 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000101035062 557214434 /nfs/dbraw/zinc/21/44/34/557214434.db2.gz HBXSYPXOUMPLMU-NJYVYQBISA-N 0 3 449.850 4.299 40 5 IIBBHN Cc1ccccc1N1OC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000006162642 568848691 /nfs/dbraw/zinc/84/86/91/568848691.db2.gz IOVYATFMQVVEGT-BHIFYINESA-N 0 3 447.422 4.093 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1Cl ZINC000102710658 557367976 /nfs/dbraw/zinc/36/79/76/557367976.db2.gz ZQCIRMREFLSTAI-NJYVYQBISA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102736758 557371214 /nfs/dbraw/zinc/37/12/14/557371214.db2.gz ZZNCQVJBBNCZSD-NJYVYQBISA-N 0 3 449.850 4.299 40 5 IIBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102737711 557371240 /nfs/dbraw/zinc/37/12/40/557371240.db2.gz UEWFDSYOPMVXMZ-BHIFYINESA-N 0 3 447.422 4.093 40 5 IIBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101092701 557243238 /nfs/dbraw/zinc/24/32/38/557243238.db2.gz UEWFDSYOPMVXMZ-FSSWDIPSSA-N 0 3 447.422 4.093 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 ZINC000009185426 569294071 /nfs/dbraw/zinc/29/40/71/569294071.db2.gz WKNBXXKEUJIMDM-ZLNRFVROSA-N 0 3 443.459 4.263 40 5 IIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000100979729 557208951 /nfs/dbraw/zinc/20/89/51/557208951.db2.gz BAOOYJHBRZQXGB-VABKMULXSA-N 0 3 443.459 4.208 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 ZINC000101237112 557263826 /nfs/dbraw/zinc/26/38/26/557263826.db2.gz IVBAGKFXHHRVFK-VJBWXMMDSA-N 0 3 443.459 4.263 40 5 IIBBHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102735686 557371170 /nfs/dbraw/zinc/37/11/70/557371170.db2.gz KQUUKWFYSLEOIV-XPWALMASSA-N 0 3 443.459 4.208 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102759321 557380902 /nfs/dbraw/zinc/38/09/02/557380902.db2.gz ZVQDMUNZKRPRMG-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000100712025 556655970 /nfs/dbraw/zinc/65/59/70/556655970.db2.gz OCOMGUVWMJYQJY-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102735682 557371123 /nfs/dbraw/zinc/37/11/23/557371123.db2.gz KQUUKWFYSLEOIV-RJGXRXQPSA-N 0 3 443.459 4.208 40 5 IIBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)nc1 ZINC000016214760 568872955 /nfs/dbraw/zinc/87/29/55/568872955.db2.gz WCWMBAXNJBUSJQ-UHFFFAOYSA-N 0 3 442.903 4.433 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 ZINC000009292253 569295111 /nfs/dbraw/zinc/29/51/11/569295111.db2.gz IVBAGKFXHHRVFK-ZLNRFVROSA-N 0 3 443.459 4.263 40 5 IIBBHN Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000100980176 557209869 /nfs/dbraw/zinc/20/98/69/557209869.db2.gz PKIPREABKFBABA-ZRBLBEILSA-N 0 3 443.459 4.263 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 ZINC000100980176 557209873 /nfs/dbraw/zinc/20/98/73/557209873.db2.gz PKIPREABKFBABA-ZRBLBEILSA-N 0 3 443.459 4.263 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000101135659 557261371 /nfs/dbraw/zinc/26/13/71/557261371.db2.gz KFNBYDOZONUQFI-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000101135664 557261481 /nfs/dbraw/zinc/26/14/81/557261481.db2.gz KFNBYDOZONUQFI-HBMCJLEFSA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000102759727 557379496 /nfs/dbraw/zinc/37/94/96/557379496.db2.gz LCMWRHVBRKMAMK-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102759727 557379498 /nfs/dbraw/zinc/37/94/98/557379498.db2.gz LCMWRHVBRKMAMK-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C1ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000009272171 569294914 /nfs/dbraw/zinc/29/49/14/569294914.db2.gz UOSGPBIVRHWILZ-IMSXRSKXSA-N 0 3 429.432 4.036 40 5 IIBBHN Cc1ccccc1N1OC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000012017544 569303583 /nfs/dbraw/zinc/30/35/83/569303583.db2.gz OCTBGNLBMWPCNX-HSALFYBXSA-N 0 3 435.461 4.016 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000101035066 557214519 /nfs/dbraw/zinc/21/45/19/557214519.db2.gz HBXSYPXOUMPLMU-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000100979737 557208827 /nfs/dbraw/zinc/20/88/27/557208827.db2.gz BAOOYJHBRZQXGB-ZRBLBEILSA-N 0 3 443.459 4.208 40 5 IIBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OC ZINC000016195128 568872493 /nfs/dbraw/zinc/87/24/93/568872493.db2.gz QECXGZMEXFMJHH-UHFFFAOYSA-N 0 3 444.713 4.230 40 5 IIBBHN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009313346 569295287 /nfs/dbraw/zinc/29/52/87/569295287.db2.gz QTTJYWUJBQKXDZ-ZJZGAYNASA-N 0 3 441.443 4.491 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000018129727 527119523 /nfs/dbraw/zinc/11/95/23/527119523.db2.gz KFNBYDOZONUQFI-NJYVYQBISA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000013752320 556726005 /nfs/dbraw/zinc/72/60/05/556726005.db2.gz HBXSYPXOUMPLMU-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102736757 557371272 /nfs/dbraw/zinc/37/12/72/557371272.db2.gz ZZNCQVJBBNCZSD-HBMCJLEFSA-N 0 3 449.850 4.299 40 5 IIBBHN Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000100980168 557209850 /nfs/dbraw/zinc/20/98/50/557209850.db2.gz PKIPREABKFBABA-VABKMULXSA-N 0 3 443.459 4.263 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 ZINC000100980168 557209853 /nfs/dbraw/zinc/20/98/53/557209853.db2.gz PKIPREABKFBABA-VABKMULXSA-N 0 3 443.459 4.263 40 5 IIBBHN C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000001138968 568661898 /nfs/dbraw/zinc/66/18/98/568661898.db2.gz UOSGPBIVRHWILZ-DPLHUUCSSA-N 0 3 429.432 4.036 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 ZINC000017916925 569275276 /nfs/dbraw/zinc/27/52/76/569275276.db2.gz WKNBXXKEUJIMDM-VJBWXMMDSA-N 0 3 443.459 4.263 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 ZINC000101154762 557262490 /nfs/dbraw/zinc/26/24/90/557262490.db2.gz WKNBXXKEUJIMDM-VABKMULXSA-N 0 3 443.459 4.263 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102763616 557385245 /nfs/dbraw/zinc/38/52/45/557385245.db2.gz QZSZKPFFTURYGA-HBMCJLEFSA-N 0 3 449.850 4.299 40 5 IIBBHN C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000009272173 569294951 /nfs/dbraw/zinc/29/49/51/569294951.db2.gz UOSGPBIVRHWILZ-LGVFNWMJSA-N 0 3 429.432 4.036 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009311890 569295438 /nfs/dbraw/zinc/29/54/38/569295438.db2.gz HBXSYPXOUMPLMU-HBMCJLEFSA-N 0 3 449.850 4.299 40 5 IIBBHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000013687112 556711391 /nfs/dbraw/zinc/71/13/91/556711391.db2.gz BAOOYJHBRZQXGB-VJBWXMMDSA-N 0 3 443.459 4.208 40 5 IIBBHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018057307 569284556 /nfs/dbraw/zinc/28/45/56/569284556.db2.gz UEWFDSYOPMVXMZ-FKBYEOEOSA-N 0 3 447.422 4.093 40 5 IIBBHN O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154377 569336212 /nfs/dbraw/zinc/33/62/12/569336212.db2.gz JKGKKRNSHXLQHR-JXMROGBWSA-N 0 3 436.443 4.055 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102730968 557371263 /nfs/dbraw/zinc/37/12/63/557371263.db2.gz IPOJZKGPOKENFE-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC ZINC000016688367 568938111 /nfs/dbraw/zinc/93/81/11/568938111.db2.gz IRMIDKDJBPXQHX-UHFFFAOYSA-N 0 3 438.322 4.356 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000102710656 557367937 /nfs/dbraw/zinc/36/79/37/557367937.db2.gz ZQCIRMREFLSTAI-HBMCJLEFSA-N 0 3 449.850 4.299 40 5 IIBBHN CCOC(=O)c1cc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)ccc1Cl ZINC000409342029 556637607 /nfs/dbraw/zinc/63/76/07/556637607.db2.gz CVLBYOLDWIGUHE-YVMONPNESA-N 0 3 431.788 4.057 40 5 IIBBHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000017719850 569217837 /nfs/dbraw/zinc/21/78/37/569217837.db2.gz KQUUKWFYSLEOIV-VJBWXMMDSA-N 0 3 443.459 4.208 40 5 IIBBHN CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000095483652 569373789 /nfs/dbraw/zinc/37/37/89/569373789.db2.gz KQUUKWFYSLEOIV-VABKMULXSA-N 0 3 443.459 4.208 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102710436 557368047 /nfs/dbraw/zinc/36/80/47/557368047.db2.gz NFJLOKYKERBPCB-NJYVYQBISA-N 0 3 449.850 4.299 40 5 IIBBHN CCCCOC(=O)c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)cc1 ZINC000409342988 556637587 /nfs/dbraw/zinc/63/75/87/556637587.db2.gz GEKKIXBGBWJLIL-LUAWRHEFSA-N 0 3 425.397 4.183 40 5 IIBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000018056377 569284521 /nfs/dbraw/zinc/28/45/21/569284521.db2.gz KFNBYDOZONUQFI-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(OCCN2CCCC2)cc1 ZINC000001647518 132246182 /nfs/dbraw/zinc/24/61/82/132246182.db2.gz VIYLUPSCDWSERJ-UHFFFAOYSA-N 0 3 431.448 4.023 40 5 IIBBHN CC1=C[C@@H](CN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000035442693 520881353 /nfs/dbraw/zinc/88/13/53/520881353.db2.gz ODRJFQNKJAOSGH-ONTIZHBOSA-N 0 3 440.544 4.374 40 5 biogenic,in-vitro IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c(C)c1 ZINC000101237121 557263662 /nfs/dbraw/zinc/26/36/62/557263662.db2.gz IVBAGKFXHHRVFK-ZRBLBEILSA-N 0 3 443.459 4.263 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1 ZINC000102763618 557384801 /nfs/dbraw/zinc/38/48/01/557384801.db2.gz QZSZKPFFTURYGA-NJYVYQBISA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102710431 557367891 /nfs/dbraw/zinc/36/78/91/557367891.db2.gz NFJLOKYKERBPCB-HBMCJLEFSA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102730964 557371258 /nfs/dbraw/zinc/37/12/58/557371258.db2.gz IPOJZKGPOKENFE-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN Cc1ccccc1N1OC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000006162641 568848713 /nfs/dbraw/zinc/84/87/13/568848713.db2.gz IOVYATFMQVVEGT-YPAWHYETSA-N 0 3 447.422 4.093 40 5 IIBBHN COC(=O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1 ZINC000022076820 569402292 /nfs/dbraw/zinc/40/22/92/569402292.db2.gz FKMQODYQSAORIG-UHFFFAOYSA-N 0 3 429.860 4.497 40 5 IIBBHN O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000102759318 557379505 /nfs/dbraw/zinc/37/95/05/557379505.db2.gz ZVQDMUNZKRPRMG-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102759318 557379506 /nfs/dbraw/zinc/37/95/06/557379506.db2.gz ZVQDMUNZKRPRMG-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN Cc1ccccc1N1OC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1cccs1 ZINC000004163279 569460560 /nfs/dbraw/zinc/46/05/60/569460560.db2.gz OCTBGNLBMWPCNX-VAMGGRTRSA-N 0 3 435.461 4.016 40 5 IIBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c(C)c1 ZINC000013811005 556743705 /nfs/dbraw/zinc/74/37/05/556743705.db2.gz IVBAGKFXHHRVFK-VABKMULXSA-N 0 3 443.459 4.263 40 5 IIBBHN O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000102759734 557379558 /nfs/dbraw/zinc/37/95/58/557379558.db2.gz LCMWRHVBRKMAMK-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102759734 557379562 /nfs/dbraw/zinc/37/95/62/557379562.db2.gz LCMWRHVBRKMAMK-HKBOAZHASA-N 0 3 449.850 4.299 40 5 IIBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000100712020 556655752 /nfs/dbraw/zinc/65/57/52/556655752.db2.gz OCOMGUVWMJYQJY-ACRUOGEOSA-N 0 3 449.850 4.299 40 5 IIBBHN