smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccccc1OC ZINC000017102058 557490951 /nfs/dbraw/zinc/49/09/51/557490951.db2.gz UFBAUDIDCFELCH-STZFKDTASA-N -1 3 438.440 2.933 40 10 IFCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408527538 555718115 /nfs/dbraw/zinc/71/81/15/555718115.db2.gz DQBHAFJVZKBFMC-VKAVYKQESA-N -1 3 431.500 2.739 40 10 IFCBHM COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc(OC)c1OC ZINC000002258584 555763145 /nfs/dbraw/zinc/76/31/45/555763145.db2.gz JANRLYAJWVCNFU-CXUHLZMHSA-N -1 3 446.506 2.964 40 10 IFCBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409079029 556949004 /nfs/dbraw/zinc/94/90/04/556949004.db2.gz JSXRKCXKQAAWKA-WOJGMQOQSA-N -1 3 446.506 2.878 40 10 IFCBHM COc1cc(C(=O)[N-]N2C(=O)/C(=C\c3cccn3C)SC2=S)cc(OC)c1OC ZINC000008828442 556224896 /nfs/dbraw/zinc/22/48/96/556224896.db2.gz TWXFBDHARATZJA-XNTDXEJSSA-N -1 3 433.511 2.597 40 10 IFCBHM COc1ccc(NC(=O)COc2ccc(/C=C3\SC([N-]C(C)=O)=NC3=O)cc2)cc1 ZINC000408766260 556829652 /nfs/dbraw/zinc/82/96/52/556829652.db2.gz SYKAULKPNNYLIN-WQRHYEAKSA-N -1 3 425.466 2.819 40 10 IFCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1ccc(O)cc1 ZINC000017102051 557490979 /nfs/dbraw/zinc/49/09/79/557490979.db2.gz BUBPXEMZAVMYOK-STZFKDTASA-N -1 3 438.440 2.672 40 10 IFCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1cccc(OC)c1 ZINC000017102054 557491000 /nfs/dbraw/zinc/49/10/00/557491000.db2.gz IDPKUBBDGNAQLU-STZFKDTASA-N -1 3 438.440 2.933 40 10 IFCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000409090460 556951596 /nfs/dbraw/zinc/95/15/96/556951596.db2.gz NIELXGGUOYVEND-LDADJPATSA-N -1 3 446.506 2.959 40 10 IFCBHM CCN(CC)c1ccc(CN2CCc3c(=O)[n-]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000019526492 569226876 /nfs/dbraw/zinc/22/68/76/569226876.db2.gz LWMCMKXYLRAPCU-IRXDYDNUSA-N -1 3 441.576 2.906 40 10 IFCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccc(OC)cc1 ZINC000017102049 557490957 /nfs/dbraw/zinc/49/09/57/557490957.db2.gz TYOWNZJIVFAZOK-STZFKDTASA-N -1 3 438.440 2.933 40 10 IFCBHM COC(=O)[C@@H](C)N1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001276943 568788285 /nfs/dbraw/zinc/78/82/85/568788285.db2.gz XLMGBXWLQPCWEM-KLDHPSGWSA-N -1 3 432.317 2.926 40 10 IFCBHM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccncc1 ZINC000408952569 556898834 /nfs/dbraw/zinc/89/88/34/556898834.db2.gz OIZKUYZCEIAJGS-VCHYOVAHSA-N -1 3 430.420 2.884 40 10 IFCBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000409081712 556947626 /nfs/dbraw/zinc/94/76/26/556947626.db2.gz QHRPUAGMPXEBAT-GZTJUZNOSA-N -1 3 432.479 2.569 40 10 IFCBHM COc1ccc(N2CCN(C(=O)Cc3cnc(-c4ccc(Cl)cc4)[n-]c3=O)CC2)cc1 ZINC000019937681 556951477 /nfs/dbraw/zinc/95/14/77/556951477.db2.gz KJHMNYWTQUICNT-UHFFFAOYSA-N -1 3 438.915 2.990 40 10 IFCBHM CCOc1cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc(Br)c1[O-] ZINC000409208418 556997502 /nfs/dbraw/zinc/99/75/02/556997502.db2.gz BOTSWQLJUSODEJ-WDZFZDKYSA-N -1 3 432.317 2.928 40 10 IFCBHM CCOC(=O)CN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001277083 568775830 /nfs/dbraw/zinc/77/58/30/568775830.db2.gz WUOLLXYWJMFKFV-WDZFZDKYSA-N -1 3 432.317 2.928 40 10 IFCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OC(C)=O ZINC000408755273 556238216 /nfs/dbraw/zinc/23/82/16/556238216.db2.gz JETRJMCDDFXBJH-QPEQYQDCSA-N -1 3 427.276 2.880 40 10 IFCBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1 ZINC000017096856 557477922 /nfs/dbraw/zinc/47/79/22/557477922.db2.gz NLAYPJSEHUMAGR-JWGURIENSA-N -1 3 430.468 2.978 40 10 IFCBHM COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc(OC)c1OC ZINC000002260187 555763553 /nfs/dbraw/zinc/76/35/53/555763553.db2.gz NIMCHXUFIQUWND-MHWRWJLKSA-N -1 3 446.506 2.964 40 10 IFCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000408527705 555718142 /nfs/dbraw/zinc/71/81/42/555718142.db2.gz BKTXQFFTEOPTDE-WQRHYEAKSA-N -1 3 425.466 2.819 40 10 IFCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408752721 556236378 /nfs/dbraw/zinc/23/63/78/556236378.db2.gz JSXRKCXKQAAWKA-WQRHYEAKSA-N -1 3 446.506 2.878 40 10 IFCBHM COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1[O-] ZINC000058866122 557812352 /nfs/dbraw/zinc/81/23/52/557812352.db2.gz ACHAXSGBKDXEAB-UHFFFAOYSA-N -1 3 430.194 2.759 40 10 IFCBHM CCOc1c(I)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000022135357 520610205 /nfs/dbraw/zinc/61/02/05/520610205.db2.gz UBUJFPJRTOLTSH-KPKJPENVSA-N -1 3 446.266 2.805 40 10 IFCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408528120 555724803 /nfs/dbraw/zinc/72/48/03/555724803.db2.gz FFXPKHJGRJFKIP-LGMDPLHJSA-N -1 3 449.490 2.878 40 10 IFCBHM COC(=O)[C@H](C)N1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001276941 568788297 /nfs/dbraw/zinc/78/82/97/568788297.db2.gz XLMGBXWLQPCWEM-KSRYWAHESA-N -1 3 432.317 2.926 40 10 IFCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1 ZINC000408533681 555747515 /nfs/dbraw/zinc/74/75/15/555747515.db2.gz OTJMEHPFGQVZEY-VBKFSLOCSA-N -1 3 436.447 2.963 40 10 IFCBHM CCN(CC)c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 ZINC000224724636 557644214 /nfs/dbraw/zinc/64/42/14/557644214.db2.gz OSQWMWOTPYMYMO-UHFFFAOYSA-N -1 3 425.580 2.847 40 10 IFCBHM COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc(OC)c1OC ZINC000002260320 555763490 /nfs/dbraw/zinc/76/34/90/555763490.db2.gz JXMPDLQLMJFEDW-MHWRWJLKSA-N -1 3 446.506 2.964 40 10 IFCBHM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)[N-]C3=NCCS3)C2=O)cc1 ZINC000008819573 556219229 /nfs/dbraw/zinc/21/92/29/556219229.db2.gz KXRCHQABJZOYOO-KAMYIIQDSA-N -1 3 449.579 2.674 40 10 IFCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1OC ZINC000032109994 556530338 /nfs/dbraw/zinc/53/03/38/556530338.db2.gz VLQAHKJQUPNEBP-KPKJPENVSA-N -1 3 446.266 2.805 40 10 IFCBHM CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1[O-] ZINC000408760995 556687522 /nfs/dbraw/zinc/68/75/22/556687522.db2.gz BMHLOMXOLWDBBU-WDZFZDKYSA-N -1 3 432.239 2.502 40 10 IFCBHM