smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C(=O)C(NN=c2[n-]nc(NNC3=C(Cl)C(=O)c4ccccc4C3=O)c3ccccc32)=C1Cl ZINC000001697067 551689677 /nfs/dbraw/zinc/68/96/77/551689677.db2.gz CLYVTIMBEHOZSW-UHFFFAOYSA-N -1 1 571.380 3.366 40 30 KGEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O ZINC000012540929 553389128 /nfs/dbraw/zinc/38/91/28/553389128.db2.gz NWKCIJLGSFPRPJ-FSJBWODESA-N -1 1 516.488 3.263 40 30 KGEBMM CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])C1=O ZINC000012599703 553401030 /nfs/dbraw/zinc/40/10/30/553401030.db2.gz OAUUYYMJIDTVNN-DAFNUICNSA-N -1 1 509.500 3.277 40 30 KGEBMM COc1ccccc1[N-]S(=O)(=O)c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1 ZINC000012648934 553409371 /nfs/dbraw/zinc/40/93/71/553409371.db2.gz ARJGWJKMSSGNCW-SSDVNMTOSA-N -1 1 515.460 3.487 40 30 KGEBMM CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1 ZINC000013133262 553451707 /nfs/dbraw/zinc/45/17/07/553451707.db2.gz DLRJTIIDIKHOBK-IWIPYMOSSA-N -1 1 500.880 3.080 40 30 KGEBMM C/N=C1/S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)N1C ZINC000059104588 554379728 /nfs/dbraw/zinc/37/97/28/554379728.db2.gz HGCTZRLOLJGKIG-UMMGRLDJSA-N -1 1 500.099 3.133 40 30 KGEBMM Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000066136587 554529114 /nfs/dbraw/zinc/52/91/14/554529114.db2.gz DGNZOLSSXQZRDY-DICXZTSXSA-N -1 1 539.792 3.325 40 30 KGEBMM NS(=O)(=O)c1ccc(NC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000073298328 553652860 /nfs/dbraw/zinc/65/28/60/553652860.db2.gz ZENVHWHAHYMLHK-UHFFFAOYSA-N -1 1 515.276 3.424 40 30 KGEBMM CC(=O)OCC(COC(C)=O)c1c([O-])c2c(c(OC(C)=O)c1OC(C)=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C2=O ZINC000095101032 553700157 /nfs/dbraw/zinc/70/01/57/553700157.db2.gz CXMAFQIPORUQJN-XFSFLGPDSA-N -1 1 646.642 3.476 40 30 KGEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCS(=O)(=O)c2ccc(F)cc21 ZINC000096019786 553716837 /nfs/dbraw/zinc/71/68/37/553716837.db2.gz ZUQUZIYEZKUWKM-ULJHMMPZSA-N -1 1 548.530 3.227 40 30 KGEBMM CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C=NNc3nc(C)cc(=O)[n-]3)cc2OC)c1 ZINC000097980688 553990417 /nfs/dbraw/zinc/99/04/17/553990417.db2.gz FOMQQDTYVFQQEL-VULFUBBASA-N -1 1 548.021 3.436 40 30 KGEBMM CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])C1=O ZINC000102980601 555187651 /nfs/dbraw/zinc/18/76/51/555187651.db2.gz OAUUYYMJIDTVNN-NJNXFGOHSA-N -1 1 509.500 3.277 40 30 KGEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000102980640 555187628 /nfs/dbraw/zinc/18/76/28/555187628.db2.gz PXEIXVPMKOFNIW-LSHDLFTRSA-N -1 1 529.443 3.177 40 30 KGEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCS(=O)(=O)c2ccc(F)cc21 ZINC000102980708 555187599 /nfs/dbraw/zinc/18/75/99/555187599.db2.gz ZUQUZIYEZKUWKM-JJIBRWJFSA-N -1 1 548.530 3.227 40 30 KGEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC ZINC000102982456 555188673 /nfs/dbraw/zinc/18/86/73/555188673.db2.gz KPSAHNJWVQQPDE-FSJBWODESA-N -1 1 545.486 3.465 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1 ZINC000103011667 555206412 /nfs/dbraw/zinc/20/64/12/555206412.db2.gz KCTBPHHYESJCDU-VOXFHEFUSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1 ZINC000103011667 555206409 /nfs/dbraw/zinc/20/64/09/555206409.db2.gz KCTBPHHYESJCDU-VOXFHEFUSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1 ZINC000103011672 555206431 /nfs/dbraw/zinc/20/64/31/555206431.db2.gz KCTBPHHYESJCDU-NHPCEFOQSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1 ZINC000103011672 555206428 /nfs/dbraw/zinc/20/64/28/555206428.db2.gz KCTBPHHYESJCDU-NHPCEFOQSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000103011678 555206467 /nfs/dbraw/zinc/20/64/67/555206467.db2.gz KCTBPHHYESJCDU-BIFPFWOLSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000103011678 555206465 /nfs/dbraw/zinc/20/64/65/555206465.db2.gz KCTBPHHYESJCDU-BIFPFWOLSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000103011683 555206393 /nfs/dbraw/zinc/20/63/93/555206393.db2.gz KCTBPHHYESJCDU-YDLJEAQOSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000103011683 555206391 /nfs/dbraw/zinc/20/63/91/555206391.db2.gz KCTBPHHYESJCDU-YDLJEAQOSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)coc2c1 ZINC000103247625 555343848 /nfs/dbraw/zinc/34/38/48/555343848.db2.gz KCTBPHHYESJCDU-NUKLZVDMSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000103247625 555343846 /nfs/dbraw/zinc/34/38/46/555343846.db2.gz KCTBPHHYESJCDU-NUKLZVDMSA-N -1 1 544.597 3.084 40 30 KGEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103860392 571367522 /nfs/dbraw/zinc/36/75/22/571367522.db2.gz GFCIJPJPGMNBAI-LICLKQGHSA-N -1 1 531.384 3.481 40 30 KGEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103870350 571368230 /nfs/dbraw/zinc/36/82/30/571368230.db2.gz CLGRCBRIWGHYKP-RQZCQDPDSA-N -1 1 531.384 3.481 40 30 KGEBMM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5cnc[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918475 571444751 /nfs/dbraw/zinc/44/47/51/571444751.db2.gz OUUKRAIZMNAQPJ-LVPVQDLHSA-N -1 1 522.646 3.221 40 30 KGEBMM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5cnc[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918476 571444737 /nfs/dbraw/zinc/44/47/37/571444737.db2.gz OUUKRAIZMNAQPJ-KEAQVQNESA-N -1 1 522.646 3.221 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000170598979 571561657 /nfs/dbraw/zinc/56/16/57/571561657.db2.gz KCTBPHHYESJCDU-JIWUQJQFSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000170598979 571561655 /nfs/dbraw/zinc/56/16/55/571561655.db2.gz KCTBPHHYESJCDU-JIWUQJQFSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000170598981 571561799 /nfs/dbraw/zinc/56/17/99/571561799.db2.gz KCTBPHHYESJCDU-RVIXRODBSA-N -1 1 544.597 3.084 40 30 KGEBMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000170598981 571561798 /nfs/dbraw/zinc/56/17/98/571561798.db2.gz KCTBPHHYESJCDU-RVIXRODBSA-N -1 1 544.597 3.084 40 30 KGEBMM CC(=O)Oc1c(C)c2c([O-])c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@H]([C@H](C)[C@@H]1O)[C@H](C)C=CC=C(C)C(=O)N2 ZINC000263611182 572130557 /nfs/dbraw/zinc/13/05/57/572130557.db2.gz WWHPAZLYOWBVHF-DGKCFMFISA-N -1 1 737.799 3.496 40 30 KGEBMM CC(=O)Oc1c(C)c2c([O-])c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@H]([C@@H](C)[C@@H]1O)[C@H](C)C=CC=C(C)C(=O)N2 ZINC000263611183 572130583 /nfs/dbraw/zinc/13/05/83/572130583.db2.gz WWHPAZLYOWBVHF-LXFWEWMXSA-N -1 1 737.799 3.496 40 30 KGEBMM CC(=O)Oc1c(C)c2c([O-])c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@H]([C@H](C)[C@H]1O)[C@H](C)C=CC=C(C)C(=O)N2 ZINC000263611184 572130563 /nfs/dbraw/zinc/13/05/63/572130563.db2.gz WWHPAZLYOWBVHF-RGTXBHBRSA-N -1 1 737.799 3.496 40 30 KGEBMM CC(=O)Oc1c(C)c2c([O-])c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@H]([C@@H](C)[C@H]1O)[C@H](C)C=CC=C(C)C(=O)N2 ZINC000263611185 572130578 /nfs/dbraw/zinc/13/05/78/572130578.db2.gz WWHPAZLYOWBVHF-SQAQEYCDSA-N -1 1 737.799 3.496 40 30 KGEBMM O=[N+]([O-])c1cc(Br)c([O-])c(CN=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1 ZINC000408720592 1059712068 /nfs/dbraw/zinc/71/20/68/1059712068.db2.gz WFUVNDZQPGYJGQ-IFRROFPPSA-N -1 1 550.127 3.185 40 30 KGEBMM COc1ccc([N+](=O)[O-])cc1-c1ccc(CN=Nc2nc3nonc3[n-]c2=NNc2ccc(C)cc2)o1 ZINC000408720668 1059711967 /nfs/dbraw/zinc/71/19/67/1059711967.db2.gz BVIYWTBCKKTXPN-MSXFZWOLSA-N -1 1 501.463 3.227 40 30 KGEBMM O=[N+]([O-])c1cc(Br)cc(CN=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1[O-] ZINC000408721007 1059711333 /nfs/dbraw/zinc/71/13/33/1059711333.db2.gz IATKCLZHCOXFCE-SCDVKCJHSA-N -1 1 550.127 3.185 40 30 KGEBMM O=[N+]([O-])c1ccc(N=NCc2cc(I)cc(I)c2[O-])nc1 ZINC000408750099 1059002790 /nfs/dbraw/zinc/00/27/90/1059002790.db2.gz KKUIMUCSPCLZFP-BNCCVWRVSA-N -1 1 510.029 3.351 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901429 1059756777 /nfs/dbraw/zinc/75/67/77/1059756777.db2.gz FDKIHGZTEWQOEZ-LFIBNONCSA-N -1 1 500.374 3.279 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408901493 1059030640 /nfs/dbraw/zinc/03/06/40/1059030640.db2.gz FZNRTEXZPOHJIF-MHWRWJLKSA-N -1 1 577.400 3.130 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(I)c2)C(=O)[N-]C1=S ZINC000408901949 1059756729 /nfs/dbraw/zinc/75/67/29/1059756729.db2.gz CSRHUUQGWBVZQF-UXBLZVDNSA-N -1 1 568.174 3.107 40 30 KGEBMM C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1I ZINC000408902038 1059756294 /nfs/dbraw/zinc/75/62/94/1059756294.db2.gz DWKCFDASQIXCCK-YRNVUSSQSA-N -1 1 580.185 3.273 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902216 1059756229 /nfs/dbraw/zinc/75/62/29/1059756229.db2.gz MBBGQXLMNQUGHU-MHWRWJLKSA-N -1 1 530.400 3.288 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902288 1059756340 /nfs/dbraw/zinc/75/63/40/1059756340.db2.gz MTLIBVTUCRTGTL-LICLKQGHSA-N -1 1 591.427 3.438 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902477 1059756167 /nfs/dbraw/zinc/75/61/67/1059756167.db2.gz OGLHYYOGWIFOCA-CXUHLZMHSA-N -1 1 595.390 3.269 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902718 1059756012 /nfs/dbraw/zinc/75/60/12/1059756012.db2.gz QIXNUABASVGIFQ-MHWRWJLKSA-N -1 1 518.364 3.418 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(I)c2)C(=O)[N-]C1=S ZINC000408902836 1059030737 /nfs/dbraw/zinc/03/07/37/1059030737.db2.gz LYFYGBZXBYSGPG-UXBLZVDNSA-N -1 1 521.174 3.265 40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902950 1059756095 /nfs/dbraw/zinc/75/60/95/1059756095.db2.gz 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40 30 KGEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C(=O)[N-]C1=S ZINC000408903580 1059755456 /nfs/dbraw/zinc/75/54/56/1059755456.db2.gz ZZTCXACZUSFSGR-ZWSXMNCCSA-N -1 1 500.358 3.290 40 30 KGEBMM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000408952859 1059040283 /nfs/dbraw/zinc/04/02/83/1059040283.db2.gz OCZZAZHFPRZITC-AFBADRKMSA-N -1 1 672.327 3.446 40 30 KGEBMM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000408952860 1059783376 /nfs/dbraw/zinc/78/33/76/1059783376.db2.gz OCZZAZHFPRZITC-BEBBLRIWSA-N -1 1 672.327 3.446 40 30 KGEBMM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000408952861 1059783532 /nfs/dbraw/zinc/78/35/32/1059783532.db2.gz OCZZAZHFPRZITC-DZEQTKDHSA-N -1 1 672.327 3.446 40 30 KGEBMM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000408952862 1059041082 /nfs/dbraw/zinc/04/10/82/1059041082.db2.gz 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