smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@@H]1C ZINC001502248906 1069930303 /nfs/dbraw/zinc/93/03/03/1069930303.db2.gz DDVMYZRBZAGSOR-OALUTQOASA-N 2 2 484.605 1.936 20 5 JDBDLP CC[N@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@@H]1C ZINC001502248906 1069930316 /nfs/dbraw/zinc/93/03/16/1069930316.db2.gz DDVMYZRBZAGSOR-OALUTQOASA-N 2 2 484.605 1.936 20 5 JDBDLP CN(C(=O)C1(c2ccc([N+](=O)[O-])cc2)CCC1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC001464844101 1067673128 /nfs/dbraw/zinc/67/31/28/1067673128.db2.gz JHOABHNVWRGCSM-UHFFFAOYSA-N 2 2 457.575 1.713 20 5 JDBDLP COCC[N@@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@H]2C)C[C@H]1C ZINC001504909565 1071861637 /nfs/dbraw/zinc/86/16/37/1071861637.db2.gz BEFMETUBWCSBHY-RTBURBONSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@H]2C)C[C@H]1C ZINC001504909565 1071861640 /nfs/dbraw/zinc/86/16/40/1071861640.db2.gz BEFMETUBWCSBHY-RTBURBONSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCOC[C@H]2C)C[C@H]1C ZINC001504909565 1071861643 /nfs/dbraw/zinc/86/16/43/1071861643.db2.gz BEFMETUBWCSBHY-RTBURBONSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCOC[C@H]2C)C[C@H]1C ZINC001504909565 1071861647 /nfs/dbraw/zinc/86/16/47/1071861647.db2.gz BEFMETUBWCSBHY-RTBURBONSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[N@@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@@H]2C)C[C@H]1C ZINC001504909562 1071861690 /nfs/dbraw/zinc/86/16/90/1071861690.db2.gz BEFMETUBWCSBHY-MOPGFXCFSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@@H]2C)C[C@H]1C ZINC001504909562 1071861693 /nfs/dbraw/zinc/86/16/93/1071861693.db2.gz BEFMETUBWCSBHY-MOPGFXCFSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCOC[C@@H]2C)C[C@H]1C ZINC001504909562 1071861694 /nfs/dbraw/zinc/86/16/94/1071861694.db2.gz BEFMETUBWCSBHY-MOPGFXCFSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCOC[C@@H]2C)C[C@H]1C ZINC001504909562 1071861697 /nfs/dbraw/zinc/86/16/97/1071861697.db2.gz BEFMETUBWCSBHY-MOPGFXCFSA-N 2 2 473.578 1.731 20 5 JDBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)CC2)CC1 ZINC001468411714 1068272262 /nfs/dbraw/zinc/27/22/62/1068272262.db2.gz VLMVXLQXPOISGN-UHFFFAOYSA-N 2 2 458.563 1.621 20 5 JDBDLP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164674492 719498891 /nfs/dbraw/zinc/49/88/91/719498891.db2.gz YMDIULMOYUUJGR-UHFFFAOYSA-N 2 2 471.537 1.805 20 5 JDBDLP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164674492 719498897 /nfs/dbraw/zinc/49/88/97/719498897.db2.gz YMDIULMOYUUJGR-UHFFFAOYSA-N 2 2 471.537 1.805 20 5 JDBDLP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@H]1C ZINC001502248905 1069931109 /nfs/dbraw/zinc/93/11/09/1069931109.db2.gz DDVMYZRBZAGSOR-MOPGFXCFSA-N 2 2 484.605 1.936 20 5 JDBDLP CC[N@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@H]1C ZINC001502248905 1069931135 /nfs/dbraw/zinc/93/11/35/1069931135.db2.gz DDVMYZRBZAGSOR-MOPGFXCFSA-N 2 2 484.605 1.936 20 5 JDBDLP COCC[N@@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@H]2C)C[C@@H]1C ZINC001504909564 1071861559 /nfs/dbraw/zinc/86/15/59/1071861559.db2.gz BEFMETUBWCSBHY-RBUKOAKNSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@H]2C)C[C@@H]1C ZINC001504909564 1071861562 /nfs/dbraw/zinc/86/15/62/1071861562.db2.gz BEFMETUBWCSBHY-RBUKOAKNSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCOC[C@H]2C)C[C@@H]1C ZINC001504909564 1071861567 /nfs/dbraw/zinc/86/15/67/1071861567.db2.gz BEFMETUBWCSBHY-RBUKOAKNSA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCOC[C@H]2C)C[C@@H]1C ZINC001504909564 1071861569 /nfs/dbraw/zinc/86/15/69/1071861569.db2.gz BEFMETUBWCSBHY-RBUKOAKNSA-N 2 2 473.578 1.731 20 5 JDBDLP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@H]1C ZINC001502248908 1069930737 /nfs/dbraw/zinc/93/07/37/1069930737.db2.gz DDVMYZRBZAGSOR-RTBURBONSA-N 2 2 484.605 1.936 20 5 JDBDLP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@H]1C ZINC001502248908 1069930753 /nfs/dbraw/zinc/93/07/53/1069930753.db2.gz DDVMYZRBZAGSOR-RTBURBONSA-N 2 2 484.605 1.936 20 5 JDBDLP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@@H]1C ZINC001502248907 1069929292 /nfs/dbraw/zinc/92/92/92/1069929292.db2.gz DDVMYZRBZAGSOR-RBUKOAKNSA-N 2 2 484.605 1.936 20 5 JDBDLP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C(C)=O)CC2)C[C@@H]1C ZINC001502248907 1069929317 /nfs/dbraw/zinc/92/93/17/1069929317.db2.gz DDVMYZRBZAGSOR-RBUKOAKNSA-N 2 2 484.605 1.936 20 5 JDBDLP COCC[N@@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@@H]2C)C[C@@H]1C ZINC001504909563 1071861502 /nfs/dbraw/zinc/86/15/02/1071861502.db2.gz BEFMETUBWCSBHY-OALUTQOASA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCOC[C@@H]2C)C[C@@H]1C ZINC001504909563 1071861504 /nfs/dbraw/zinc/86/15/04/1071861504.db2.gz BEFMETUBWCSBHY-OALUTQOASA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCOC[C@@H]2C)C[C@@H]1C ZINC001504909563 1071861508 /nfs/dbraw/zinc/86/15/08/1071861508.db2.gz BEFMETUBWCSBHY-OALUTQOASA-N 2 2 473.578 1.731 20 5 JDBDLP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCOC[C@@H]2C)C[C@@H]1C ZINC001504909563 1071861509 /nfs/dbraw/zinc/86/15/09/1071861509.db2.gz BEFMETUBWCSBHY-OALUTQOASA-N 2 2 473.578 1.731 20 5 JDBDLP Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)CC3)C2=O)cs1 ZINC001164821848 720385836 /nfs/dbraw/zinc/38/58/36/720385836.db2.gz JNFZFPDTCCAVSY-UHFFFAOYSA-N 2 2 472.575 1.150 20 5 JDBDLP Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)CC3)C2=O)cs1 ZINC001164821848 720385841 /nfs/dbraw/zinc/38/58/41/720385841.db2.gz JNFZFPDTCCAVSY-UHFFFAOYSA-N 2 2 472.575 1.150 20 5 JDBDLP