smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc([C@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C(C)C)cc1 ZINC000159695551 508876469 /nfs/dbraw/zinc/87/64/69/508876469.db2.gz BTGVCQXFAJJZER-LFDOHDQPSA-N -1 3 357.454 2.612 10 70 FFIEHM Cc1ccc(-c2nnc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)[n-]2)o1 ZINC000160164419 508948264 /nfs/dbraw/zinc/94/82/64/508948264.db2.gz AIAHYZNUFGPDCJ-CYBMUJFWSA-N -1 3 369.406 2.815 10 70 FFIEHM Cc1ccc(-c2n[n-]c(NC(=O)C[C@H]3Sc4ccccc4NC3=O)n2)o1 ZINC000160164419 508948266 /nfs/dbraw/zinc/94/82/66/508948266.db2.gz AIAHYZNUFGPDCJ-CYBMUJFWSA-N -1 3 369.406 2.815 10 70 FFIEHM Cc1ccc(-c2nc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)n[n-]2)o1 ZINC000160164419 508948267 /nfs/dbraw/zinc/94/82/67/508948267.db2.gz AIAHYZNUFGPDCJ-CYBMUJFWSA-N -1 3 369.406 2.815 10 70 FFIEHM C[C@H]1CC[C@@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)c2ccccc21 ZINC000159485453 508848568 /nfs/dbraw/zinc/84/85/68/508848568.db2.gz PHNCGOBQIVBZKJ-SWLSCSKDSA-N -1 3 364.492 2.781 10 70 FFIEHM CC(C)C[C@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)c1ccc(Cl)cc1 ZINC000159678551 508875228 /nfs/dbraw/zinc/87/52/28/508875228.db2.gz SNLXQOVEGRGQBQ-FHBSJOOWSA-N -1 3 363.845 2.532 10 70 FFIEHM Cc1nc(C)c(CCC(=O)N2CC=C(c3ccccc3F)CC2)c(=O)[n-]1 ZINC000160363145 508976210 /nfs/dbraw/zinc/97/62/10/508976210.db2.gz CISIBBVZEMWLSN-UHFFFAOYSA-N -1 3 355.413 2.774 10 70 FFIEHM CC1(C)C[C@H](NC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c2ccccc2O1 ZINC000159974929 508920158 /nfs/dbraw/zinc/92/01/58/508920158.db2.gz FUEKPRDXIBDYON-HNNXBMFYSA-N -1 3 350.374 2.602 10 70 FFIEHM Cc1cccc(N2CCC(NC(=O)NCc3ccc([O-])c(F)c3)CC2)n1 ZINC000160249627 508959900 /nfs/dbraw/zinc/95/99/00/508959900.db2.gz DDOKVUUBVVUYSK-UHFFFAOYSA-N -1 3 358.417 2.703 10 70 FFIEHM C[C@@H]1CC[C@@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)c2ccccc21 ZINC000159485312 508848623 /nfs/dbraw/zinc/84/86/23/508848623.db2.gz PHNCGOBQIVBZKJ-IUODEOHRSA-N -1 3 364.492 2.781 10 70 FFIEHM O=S(=O)([N-]CCNc1ccnc2c(F)cc(F)cc12)c1cccs1 ZINC000160044684 508929937 /nfs/dbraw/zinc/92/99/37/508929937.db2.gz HWIFETJFPIOVCC-UHFFFAOYSA-N -1 3 369.418 2.965 10 70 FFIEHM CC(C)Cc1ccc([C@@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C(C)C)cc1 ZINC000159696516 508876340 /nfs/dbraw/zinc/87/63/40/508876340.db2.gz NEEHRCOQUCOLGL-BATSVXPKSA-N -1 3 371.481 2.687 10 70 FFIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)[C@H]3CC(=O)Nc4ccccc43)cc2)n1 ZINC000161188870 509083296 /nfs/dbraw/zinc/08/32/96/509083296.db2.gz BNHXBUJMILQEDT-INIZCTEOSA-N -1 3 374.400 2.810 10 70 FFIEHM CCCCc1ccc([C@@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C(C)C)cc1 ZINC000159696786 508876999 /nfs/dbraw/zinc/87/69/99/508876999.db2.gz XHCFHBRAFLPSCQ-BATSVXPKSA-N -1 3 371.481 2.831 10 70 FFIEHM C[C@@H]1CC[C@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)c2ccccc21 ZINC000159485056 508848631 /nfs/dbraw/zinc/84/86/31/508848631.db2.gz PHNCGOBQIVBZKJ-DOMZBBRYSA-N -1 3 364.492 2.781 10 70 FFIEHM Cc1ccc(-c2nnc(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)[n-]2)o1 ZINC000160164556 508948240 /nfs/dbraw/zinc/94/82/40/508948240.db2.gz AIAHYZNUFGPDCJ-ZDUSSCGKSA-N -1 3 369.406 2.815 10 70 FFIEHM Cc1ccc(-c2n[n-]c(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)n2)o1 ZINC000160164556 508948242 /nfs/dbraw/zinc/94/82/42/508948242.db2.gz AIAHYZNUFGPDCJ-ZDUSSCGKSA-N -1 3 369.406 2.815 10 70 FFIEHM Cc1ccc(-c2nc(NC(=O)C[C@@H]3Sc4ccccc4NC3=O)n[n-]2)o1 ZINC000160164556 508948243 /nfs/dbraw/zinc/94/82/43/508948243.db2.gz AIAHYZNUFGPDCJ-ZDUSSCGKSA-N -1 3 369.406 2.815 10 70 FFIEHM COC(=O)C[C@@H]([N-]S(=O)(=O)Cc1c(F)cccc1F)c1ccccc1 ZINC000160262181 508961749 /nfs/dbraw/zinc/96/17/49/508961749.db2.gz QNOVAVQGNKUGNK-MRXNPFEDSA-N -1 3 369.389 2.689 10 70 FFIEHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C=Cc3cnn(C)c3C)c2)n1 ZINC000159966979 508918429 /nfs/dbraw/zinc/91/84/29/508918429.db2.gz UNABNOYQNROPNO-CMDGGOBGSA-N -1 3 363.421 2.693 10 70 FFIEHM CS(=O)(=O)[N-]c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)ccc1F ZINC000159458504 508844346 /nfs/dbraw/zinc/84/43/46/508844346.db2.gz LMQPRLOWZCTCER-UHFFFAOYSA-N -1 3 366.458 2.752 10 70 FFIEHM Cc1c2ccccc2oc1[C@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)C(C)C ZINC000159698053 508877192 /nfs/dbraw/zinc/87/71/92/508877192.db2.gz IPXNYTLRQBBILF-JMIWNEQFSA-N -1 3 369.421 2.543 10 70 FFIEHM CC(C)C[C@@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)c1ccc(Cl)cc1 ZINC000159678700 508875019 /nfs/dbraw/zinc/87/50/19/508875019.db2.gz SNLXQOVEGRGQBQ-HZEYSBKDSA-N -1 3 363.845 2.532 10 70 FFIEHM CC1(C)C[C@@H](NC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c2ccccc2O1 ZINC000159975054 508920167 /nfs/dbraw/zinc/92/01/67/508920167.db2.gz FUEKPRDXIBDYON-OAHLLOKOSA-N -1 3 350.374 2.602 10 70 FFIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)cc2)n1 ZINC000161188743 509082708 /nfs/dbraw/zinc/08/27/08/509082708.db2.gz BNHXBUJMILQEDT-MRXNPFEDSA-N -1 3 374.400 2.810 10 70 FFIEHM CC(C)Cc1ccc([C@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C(C)C)cc1 ZINC000159696386 508876578 /nfs/dbraw/zinc/87/65/78/508876578.db2.gz NEEHRCOQUCOLGL-BQIYRTECSA-N -1 3 371.481 2.687 10 70 FFIEHM CC(C)c1ccc([C@@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C(C)C)cc1 ZINC000159695704 508876552 /nfs/dbraw/zinc/87/65/52/508876552.db2.gz BTGVCQXFAJJZER-NGEICVOHSA-N -1 3 357.454 2.612 10 70 FFIEHM C[C@H]1CC[C@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)c2ccccc21 ZINC000159485177 508848432 /nfs/dbraw/zinc/84/84/32/508848432.db2.gz PHNCGOBQIVBZKJ-WFASDCNBSA-N -1 3 364.492 2.781 10 70 FFIEHM Cc1c2ccccc2oc1[C@@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)C(C)C ZINC000159698204 508877561 /nfs/dbraw/zinc/87/75/61/508877561.db2.gz IPXNYTLRQBBILF-ZYWJMJLXSA-N -1 3 369.421 2.543 10 70 FFIEHM CCCCc1ccc([C@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C(C)C)cc1 ZINC000159696656 508876540 /nfs/dbraw/zinc/87/65/40/508876540.db2.gz XHCFHBRAFLPSCQ-BQIYRTECSA-N -1 3 371.481 2.831 10 70 FFIEHM CC(C)(C)c1nc2ccc(NC(=O)C3CC4(C3)NC(=O)[N-]C4=O)cc2s1 ZINC000159779030 508889602 /nfs/dbraw/zinc/88/96/02/508889602.db2.gz DWDXXEPCHWISFH-UHFFFAOYSA-N -1 3 372.450 2.521 10 70 FFIEHM