smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)CCCN3CC[NH+](C)CC3)CC2)o1 ZINC000492938147 1077319491 /nfs/dbraw/zinc/31/94/91/1077319491.db2.gz XHTAUCDSEULFSB-UHFFFAOYSA-N 2 1 403.531 0.073 20 30 HCEDMP COCCC[NH+](C)CCNC(=O)C(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000509722159 1074683653 /nfs/dbraw/zinc/68/36/53/1074683653.db2.gz PLCZUCQDBVKIQG-UHFFFAOYSA-N 2 1 415.538 0.677 20 30 HCEDMP COCCC[NH+](C)CCNC(=O)C(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000509722159 1074683640 /nfs/dbraw/zinc/68/36/40/1074683640.db2.gz PLCZUCQDBVKIQG-UHFFFAOYSA-N 2 1 415.538 0.677 20 30 HCEDMP COCCC[N@@H+](C)CCNC(=O)C(=O)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000509722159 1074683627 /nfs/dbraw/zinc/68/36/27/1074683627.db2.gz PLCZUCQDBVKIQG-UHFFFAOYSA-N 2 1 415.538 0.677 20 30 HCEDMP COCCC[N@H+](C)CCNC(=O)C(=O)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000509722159 1074683605 /nfs/dbraw/zinc/68/36/05/1074683605.db2.gz PLCZUCQDBVKIQG-UHFFFAOYSA-N 2 1 415.538 0.677 20 30 HCEDMP CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347154 1075636029 /nfs/dbraw/zinc/63/60/29/1075636029.db2.gz WIARRPISBFLCFY-LEWJYISDSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347154 1075636021 /nfs/dbraw/zinc/63/60/21/1075636021.db2.gz WIARRPISBFLCFY-LEWJYISDSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347155 1075636133 /nfs/dbraw/zinc/63/61/33/1075636133.db2.gz WIARRPISBFLCFY-NHCUHLMSSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347155 1075636130 /nfs/dbraw/zinc/63/61/30/1075636130.db2.gz WIARRPISBFLCFY-NHCUHLMSSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347156 1075636158 /nfs/dbraw/zinc/63/61/58/1075636158.db2.gz WIARRPISBFLCFY-RTWAWAEBSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347156 1075636153 /nfs/dbraw/zinc/63/61/53/1075636153.db2.gz WIARRPISBFLCFY-RTWAWAEBSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347157 1075636108 /nfs/dbraw/zinc/63/61/08/1075636108.db2.gz WIARRPISBFLCFY-SFTDATJTSA-N 2 1 404.603 0.779 20 30 HCEDMP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347157 1075636103 /nfs/dbraw/zinc/63/61/03/1075636103.db2.gz WIARRPISBFLCFY-SFTDATJTSA-N 2 1 404.603 0.779 20 30 HCEDMP C[NH+]1CCC[C@@H](N2CCN(CC#CCN3CCN([C@@H]4CCC[N@H+](C)C4)CC3)CC2)C1 ZINC000671242199 1079139122 /nfs/dbraw/zinc/13/91/22/1079139122.db2.gz FCALSONIUFXVHJ-DNQXCXABSA-N 2 1 416.658 0.413 20 30 HCEDMP C[NH+]1CCC[C@H](N2CCN(CC#CCN3CCN([C@@H]4CCC[N@@H+](C)C4)CC3)CC2)C1 ZINC000671242200 1079139162 /nfs/dbraw/zinc/13/91/62/1079139162.db2.gz FCALSONIUFXVHJ-PSWAGMNNSA-N 2 1 416.658 0.413 20 30 HCEDMP C[NH+]1CCC[C@H](N2CCN(CC#CCN3CCN([C@@H]4CCC[N@H+](C)C4)CC3)CC2)C1 ZINC000671242200 1079139157 /nfs/dbraw/zinc/13/91/57/1079139157.db2.gz FCALSONIUFXVHJ-PSWAGMNNSA-N 2 1 416.658 0.413 20 30 HCEDMP C[NH+]1CCC[C@@H](N2CCN(CC#CCN3CCN([C@H]4CCC[N@H+](C)C4)CC3)CC2)C1 ZINC000671242200 1079139154 /nfs/dbraw/zinc/13/91/54/1079139154.db2.gz FCALSONIUFXVHJ-PSWAGMNNSA-N 2 1 416.658 0.413 20 30 HCEDMP C[NH+]1CCC[C@H](N2CCN(CC#CCN3CCN([C@H]4CCC[N@H+](C)C4)CC3)CC2)C1 ZINC000671242201 1079139217 /nfs/dbraw/zinc/13/92/17/1079139217.db2.gz FCALSONIUFXVHJ-ZEQRLZLVSA-N 2 1 416.658 0.413 20 30 HCEDMP C=CC[NH+]1CCC(NC(=O)C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)CC2)CC1 ZINC000672354957 1080576060 /nfs/dbraw/zinc/57/60/60/1080576060.db2.gz BCMSKLQPXVLSQP-UHFFFAOYSA-N 2 1 405.587 0.770 20 30 HCEDMP C=C(C)C[NH+]1CCC(NC(=O)C(=O)N(C)[C@H]2CC[N@H+](C3CCN(C)CC3)C2)CC1 ZINC000672356390 1080574352 /nfs/dbraw/zinc/57/43/52/1080574352.db2.gz WZKHGJFAJFKFEO-FQEVSTJZSA-N 2 1 405.587 0.770 20 30 HCEDMP C=C(C)C[NH+]1CCC(NC(=O)C(=O)N(C)[C@H]2CC[N@@H+](C3CCN(C)CC3)C2)CC1 ZINC000672356390 1080574343 /nfs/dbraw/zinc/57/43/43/1080574343.db2.gz WZKHGJFAJFKFEO-FQEVSTJZSA-N 2 1 405.587 0.770 20 30 HCEDMP C=C(C)C[NH+]1CCC(NC(=O)C(=O)N(C)[C@@H]2CC[N@H+](C3CCN(C)CC3)C2)CC1 ZINC000672356391 1080574904 /nfs/dbraw/zinc/57/49/04/1080574904.db2.gz WZKHGJFAJFKFEO-HXUWFJFHSA-N 2 1 405.587 0.770 20 30 HCEDMP C=C(C)C[NH+]1CCC(NC(=O)C(=O)N(C)[C@@H]2CC[N@@H+](C3CCN(C)CC3)C2)CC1 ZINC000672356391 1080574888 /nfs/dbraw/zinc/57/48/88/1080574888.db2.gz WZKHGJFAJFKFEO-HXUWFJFHSA-N 2 1 405.587 0.770 20 30 HCEDMP C#CCNS(=O)(=O)c1cccc(C(=O)Nc2c[nH+]ccc2N2CC[NH+](C)CC2)c1 ZINC000919860564 1079032098 /nfs/dbraw/zinc/03/20/98/1079032098.db2.gz CBXZZXNGGNYLJY-UHFFFAOYSA-N 2 1 413.503 0.997 20 30 HCEDMP C#CCNS(=O)(=O)c1ccc(C(=O)Nc2c[nH+]ccc2N2CC[NH+](C)CC2)cc1 ZINC000919860601 1079032218 /nfs/dbraw/zinc/03/22/18/1079032218.db2.gz DUFHUWITPGTHKJ-UHFFFAOYSA-N 2 1 413.503 0.997 20 30 HCEDMP C[NH+]1CCN(c2cc[nH+]cc2NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000919861513 1079032650 /nfs/dbraw/zinc/03/26/50/1079032650.db2.gz YIRNXJJQHBJUTL-UHFFFAOYSA-N 2 1 414.491 0.511 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)CC1 ZINC000997356968 1079564549 /nfs/dbraw/zinc/56/45/49/1079564549.db2.gz HQXZOWKPIWMIRW-LFZDHENXSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)CC1 ZINC000997356968 1079564532 /nfs/dbraw/zinc/56/45/32/1079564532.db2.gz HQXZOWKPIWMIRW-LFZDHENXSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@@H](NC(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)C3)CC1 ZINC000997832055 1080012958 /nfs/dbraw/zinc/01/29/58/1080012958.db2.gz PUCSOJJPFIOHCB-LFZDHENXSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@@H](NC(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)C3)CC1 ZINC000997832055 1080012948 /nfs/dbraw/zinc/01/29/48/1080012948.db2.gz PUCSOJJPFIOHCB-LFZDHENXSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)CC1 ZINC001003362915 1080959116 /nfs/dbraw/zinc/95/91/16/1080959116.db2.gz HQXZOWKPIWMIRW-RACLHMPKSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)CC1 ZINC001003362915 1080959107 /nfs/dbraw/zinc/95/91/07/1080959107.db2.gz HQXZOWKPIWMIRW-RACLHMPKSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)C3)CC1 ZINC001003708643 1081090417 /nfs/dbraw/zinc/09/04/17/1081090417.db2.gz PUCSOJJPFIOHCB-RACLHMPKSA-N 2 1 402.539 0.299 20 30 HCEDMP C#CC[NH+]1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@H]2C[N@@H+](C)C[C@@H](C)O2)C3)CC1 ZINC001003708643 1081090414 /nfs/dbraw/zinc/09/04/14/1081090414.db2.gz PUCSOJJPFIOHCB-RACLHMPKSA-N 2 1 402.539 0.299 20 30 HCEDMP