smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)c1ccc(-n2cccc2/C=N/c2cccc(F)c2)cc1 ZINC000408857103 257226183 /nfs/dbraw/zinc/22/61/83/257226183.db2.gz MZRXTYIFDWQOES-KGENOOAVSA-N 1 2 307.372 4.433 40 30 DIEBLO COc1ccc(O)c(C=Nc2ccc3[nH]c(C(C)C)[nH+]c3c2)c1 ZINC000005911466 181295996 /nfs/dbraw/zinc/29/59/96/181295996.db2.gz NMZBKYHQYBBBAH-VXLYETTFSA-N 1 2 309.369 4.151 40 30 DIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(C#N)cc2)cc1 ZINC000408953359 257225211 /nfs/dbraw/zinc/22/52/11/257225211.db2.gz OWCMPMUVBLWEIU-PXLXIMEGSA-N 1 2 314.392 4.166 40 30 DIEBLO C=CC[NH+](CC=C)[C@H](C(=O)Cc1ccccc1)c1ccccc1 ZINC000005852301 181289973 /nfs/dbraw/zinc/28/99/73/181289973.db2.gz MCPPUBNEIDNOJX-NRFANRHFSA-N 1 2 305.421 4.214 40 30 DIEBLO COc1cc(OC)c(OC)cc1/C=[NH+]\C1CCCCCCC1 ZINC000104183637 257232532 /nfs/dbraw/zinc/23/25/32/257232532.db2.gz ZRPAEYATNWCADE-UYRXBGFRSA-N 1 2 305.418 4.244 40 30 DIEBLO CCN(CC)c1ccc(C=[NH+]Nc2cccc(Cl)c2)c(O)c1 ZINC000004867222 520882122 /nfs/dbraw/zinc/88/21/22/520882122.db2.gz SVUOHWVIYCXTIR-XDHOZWIPSA-N 1 2 317.820 4.338 40 30 DIEBLO CC(C)(C)/[NH+]=C\c1nnn(-c2ccccc2)c1-c1ccccc1 ZINC000100931199 563554286 /nfs/dbraw/zinc/55/42/86/563554286.db2.gz TZOBIBBPSUHYAB-ZHZULCJRSA-N 1 2 304.397 4.152 40 30 DIEBLO O=C1C=C([NH+]=c2[nH]c3ccccc3[nH]2)C[C@@H](c2cccs2)C1 ZINC000008018524 563641816 /nfs/dbraw/zinc/64/18/16/563641816.db2.gz AFPCLVQGYNKPOE-LLVKDONJSA-N 1 2 309.394 4.067 40 30 DIEBLO Cc1ccc(NN=Cc2ccc(-n3cc[nH+]c3)cc2)cc1Cl ZINC000007900000 563864091 /nfs/dbraw/zinc/86/40/91/563864091.db2.gz TXZKLHLXANBSTJ-RGVLZGJSSA-N 1 2 310.788 4.280 40 30 DIEBLO C=CC[C@@]1(O)C[C@@H](c2ccco2)[NH2+][C@@H](c2ccco2)[C@H]1CCC ZINC000005216268 181217947 /nfs/dbraw/zinc/21/79/47/181217947.db2.gz HAJGRIJELRSGMX-WTLGNFPFSA-N 1 2 315.413 4.372 40 30 DIEBLO C(=N/CC/[NH+]=C/c1c[nH]c2ccccc12)\c1c[nH]c2ccccc12 ZINC000104264007 256579087 /nfs/dbraw/zinc/57/90/87/256579087.db2.gz CCQRXDIXFASIRB-XHQRYOPUSA-N 1 2 314.392 4.187 40 30 DIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(F)cc2)cc1 ZINC000408955119 257225331 /nfs/dbraw/zinc/22/53/31/257225331.db2.gz WJDLMCOBPBFGKG-KGENOOAVSA-N 1 2 307.372 4.433 40 30 DIEBLO CC(=[NH+]Nc1ccnc2cc(Cl)ccc21)c1cccc(N)c1 ZINC000007949638 563718255 /nfs/dbraw/zinc/71/82/55/563718255.db2.gz HFILJPPZPTYTJP-SRZZPIQSSA-N 1 2 310.788 4.307 40 30 DIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\OCc2ccccc2)cc1 ZINC000408859760 257226178 /nfs/dbraw/zinc/22/61/78/257226178.db2.gz YUDBUEXMVKPJOE-QNGOZBTKSA-N 1 2 319.408 4.094 40 30 DIEBLO CC(C)Oc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1 ZINC000006564028 563924487 /nfs/dbraw/zinc/92/44/87/563924487.db2.gz DYHIUNJBCOSVKK-BUHFOSPRSA-N 1 2 324.424 4.348 40 30 DIEBLO CC(C)[N@H+]1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000012401574 563928648 /nfs/dbraw/zinc/92/86/48/563928648.db2.gz VPTROTDUOBVEPE-IWXNDQKYSA-N 1 2 317.432 4.447 40 30 DIEBLO CC(C)[N@@H+]1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000012401574 563928649 /nfs/dbraw/zinc/92/86/49/563928649.db2.gz VPTROTDUOBVEPE-IWXNDQKYSA-N 1 2 317.432 4.447 40 30 DIEBLO Cc1cc(/C=N/c2cccnc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740418 257226751 /nfs/dbraw/zinc/22/67/51/257226751.db2.gz KHELAUKWUJQQPO-LPYMAVHISA-N 1 2 318.424 4.306 40 30 DIEBLO CCC[NH+]1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000033325903 519841953 /nfs/dbraw/zinc/84/19/53/519841953.db2.gz PYSJHLKVOITXQC-OZNQKUEASA-N 1 2 317.432 4.448 40 30 DIEBLO COc1ccccc1/N=C/c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000408950500 257225131 /nfs/dbraw/zinc/22/51/31/257225131.db2.gz FRYQWGXHPGYUQX-RCCKNPSSSA-N 1 2 319.408 4.303 40 30 DIEBLO C(=[NH+]Nc1ccc2ccccc2n1)c1ccc(N2CCCC2)cc1 ZINC000408852654 257226245 /nfs/dbraw/zinc/22/62/45/257226245.db2.gz MLRCOVYXSKDHKZ-QNGOZBTKSA-N 1 2 316.408 4.281 40 30 DIEBLO COc1cccc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)c1 ZINC000059104169 257217218 /nfs/dbraw/zinc/21/72/18/257217218.db2.gz QPHSVAQDKHAKTF-RCCKNPSSSA-N 1 2 319.408 4.303 40 30 DIEBLO Oc1ccccc1/C=N\CCCCCC/[NH+]=C\c1ccccc1O ZINC000095548005 332170622 /nfs/dbraw/zinc/17/06/22/332170622.db2.gz DXVHKINVBJRBGQ-BMJUYKDLSA-N 1 2 324.424 4.196 40 30 DIEBLO CC(=CC(=O)c1ccc(Br)cc1)Nc1cc[nH+]cc1 ZINC000032100483 563441937 /nfs/dbraw/zinc/44/19/37/563441937.db2.gz XTPLGWJQBPMPPW-ZHACJKMWSA-N 1 2 317.186 4.043 40 30 DIEBLO CCCCn1c(=O)cc([NH2+]Nc2ccccc2)c2ccccc21 ZINC000255190367 568417068 /nfs/dbraw/zinc/41/70/68/568417068.db2.gz WVBGJRWJSURMBT-HEHNFIMWSA-N 1 2 307.397 4.040 40 30 DIEBLO Cc1ccc2nc(N[NH+]=Cc3ccc(N(C)C)cc3)cc(C)c2c1 ZINC000005006886 181189547 /nfs/dbraw/zinc/18/95/47/181189547.db2.gz UTPRMRZCECAXRH-FYJGNVAPSA-N 1 2 318.424 4.364 40 30 DIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\c2ccccc2F)cc1 ZINC000408953461 257225350 /nfs/dbraw/zinc/22/53/50/257225350.db2.gz PRVMMRVFIAXUKZ-STZFKDTASA-N 1 2 307.372 4.433 40 30 DIEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000408850714 257225998 /nfs/dbraw/zinc/22/59/98/257225998.db2.gz CVEHZZVPNSGZLH-RGEXLXHISA-N 1 2 324.384 4.031 40 30 DIEBLO CC[C@H](C)Nc1ccccc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000111506653 563650019 /nfs/dbraw/zinc/65/00/19/563650019.db2.gz PXXDACZBPNLVSP-CYUIRQCWSA-N 1 2 312.373 4.251 40 30 DIEBLO CCOC(=O)c1cc(-c2ccccc2)sc1/[NH+]=C(\C)N(C)C ZINC000005871051 181291621 /nfs/dbraw/zinc/29/16/21/181291621.db2.gz UZXNXZFRBMTIFS-LDADJPATSA-N 1 2 316.426 4.203 40 30 DIEBLO COc1cccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000006320158 181329894 /nfs/dbraw/zinc/32/98/94/181329894.db2.gz RXMGBUGDYHCFTN-RGVLZGJSSA-N 1 2 311.772 4.343 40 30 DIEBLO O=C1C=C([NH+]=c2[nH]c3ccccc3[nH]2)C[C@H](c2cccs2)C1 ZINC000008018530 563641823 /nfs/dbraw/zinc/64/18/23/563641823.db2.gz AFPCLVQGYNKPOE-NSHDSACASA-N 1 2 309.394 4.067 40 30 DIEBLO COc1ccc(/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408844472 257225864 /nfs/dbraw/zinc/22/58/64/257225864.db2.gz CWUCONQCJVKUGW-QNGOZBTKSA-N 1 2 319.408 4.303 40 30 DIEBLO CC[C@@H](C)Nc1ccccc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000111506649 563649888 /nfs/dbraw/zinc/64/98/88/563649888.db2.gz PXXDACZBPNLVSP-FDIDITGRSA-N 1 2 312.373 4.251 40 30 DIEBLO O=C1O[NH+]=C(c2ccccc2)C1=CNc1ccc2ccccc2c1 ZINC000101662257 563850898 /nfs/dbraw/zinc/85/08/98/563850898.db2.gz MNEZINFKGVTSPT-AQTBWJFISA-N 1 2 314.344 4.097 40 30 DIEBLO COc1ccccc1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000006320174 181329986 /nfs/dbraw/zinc/32/99/86/181329986.db2.gz AYXZGAJJBUIRIV-RGVLZGJSSA-N 1 2 311.772 4.343 40 30 DIEBLO C=CC[NH+](CC=C)[C@@H](C(=O)Cc1ccccc1)c1ccccc1 ZINC000001668867 518773201 /nfs/dbraw/zinc/77/32/01/518773201.db2.gz MCPPUBNEIDNOJX-OAQYLSRUSA-N 1 2 305.421 4.214 40 30 DIEBLO Fc1ccc(/C=N/CCCC/[NH+]=C/c2ccc(F)cc2)cc1 ZINC000016400324 563412227 /nfs/dbraw/zinc/41/22/27/563412227.db2.gz OLYIMRNPVDFZSN-JFMUQQRKSA-N 1 2 300.352 4.283 40 30 DIEBLO C=CC[C@]1(O)C[C@@H](c2ccco2)[NH2+][C@H](c2ccco2)[C@@H]1CCC ZINC000102750030 568414161 /nfs/dbraw/zinc/41/41/61/568414161.db2.gz HAJGRIJELRSGMX-LNMJFAINSA-N 1 2 315.413 4.372 40 30 DIEBLO C=CC[C@@]1(O)C[C@@H](c2ccco2)[NH2+][C@@H](c2ccco2)[C@@H]1CCC ZINC000005216270 181217840 /nfs/dbraw/zinc/21/78/40/181217840.db2.gz HAJGRIJELRSGMX-ILRDRHFLSA-N 1 2 315.413 4.372 40 30 DIEBLO C=CC[C@@]1(O)C[C@@H](c2ccco2)[NH2+][C@H](c2ccco2)[C@@H]1CCC ZINC000005216275 181217703 /nfs/dbraw/zinc/21/77/03/181217703.db2.gz HAJGRIJELRSGMX-STEAMIEHSA-N 1 2 315.413 4.372 40 30 DIEBLO CC(C)(C)/[NH+]=C/c1nnn(-c2ccccc2)c1-c1ccccc1 ZINC000016322843 182040201 /nfs/dbraw/zinc/04/02/01/182040201.db2.gz TZOBIBBPSUHYAB-XSFVSMFZSA-N 1 2 304.397 4.152 40 30 DIEBLO CCCCCCCCOc1cc(O)c(C2=[NH+]CCN2)cc1Cl ZINC000103011662 563560665 /nfs/dbraw/zinc/56/06/65/563560665.db2.gz PVPQZSIVCKRXIO-UHFFFAOYSA-N 1 2 324.852 4.135 40 30 DIEBLO C=CC[C@@]1(O)C[C@@H](c2ccco2)[NH2+][C@H](c2ccco2)[C@H]1CCC ZINC000005216273 181217468 /nfs/dbraw/zinc/21/74/68/181217468.db2.gz HAJGRIJELRSGMX-LVFSCSRESA-N 1 2 315.413 4.372 40 30 DIEBLO N#Cc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000005616331 181264041 /nfs/dbraw/zinc/26/40/41/181264041.db2.gz JKNOHIUZRWSJLF-SRZZPIQSSA-N 1 2 306.756 4.206 40 30 DIEBLO C=CC[C@@]1(O)C[C@H](c2ccco2)[NH2+][C@H](c2ccco2)[C@@H]1CCC ZINC000005904192 181294945 /nfs/dbraw/zinc/29/49/45/181294945.db2.gz HAJGRIJELRSGMX-QGWWYQLQSA-N 1 2 315.413 4.372 40 30 DIEBLO COc1cc(OC)c(OC)cc1/C=[NH+]/C1CCCCCCC1 ZINC000001761001 563295362 /nfs/dbraw/zinc/29/53/62/563295362.db2.gz ZRPAEYATNWCADE-CPNJWEJPSA-N 1 2 305.418 4.244 40 30 DIEBLO Cc1[nH]c2ccc(N=Cc3cccc(Br)c3)cc2[nH+]1 ZINC000013233489 563657373 /nfs/dbraw/zinc/65/73/73/563657373.db2.gz PPHYBZQDLWYOHF-RQZCQDPDSA-N 1 2 314.186 4.384 40 30 DIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1 ZINC000198076078 1055709035 /nfs/dbraw/zinc/70/90/35/1055709035.db2.gz MYVQBCOXZPHBJD-LTGZKZEYSA-N 1 2 303.409 4.162 40 30 DIEBLO