smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)c1ccc(O)cc1 ZINC000534284169 378987844 /nfs/dbraw/zinc/98/78/44/378987844.db2.gz AVKOEXBOALPLCF-ZDUSSCGKSA-N -1 2 346.343 -0.254 20 0 EBADLM CC(C)[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000270423105 379450439 /nfs/dbraw/zinc/45/04/39/379450439.db2.gz GIGKKNHTJAQLMB-QMMMGPOBSA-N -1 2 342.333 -0.177 20 0 EBADLM C[C@@H](CC(=O)[O-])NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000270545725 379457339 /nfs/dbraw/zinc/45/73/39/379457339.db2.gz YVPVSLXTEPPGIJ-YFKPBYRVSA-N -1 2 328.306 -0.423 20 0 EBADLM CS(=O)(=O)Nc1nnc(NC(=O)CSCC(=O)[O-])s1 ZINC000565832867 380434954 /nfs/dbraw/zinc/43/49/54/380434954.db2.gz TZSVNRYPIXTEMM-UHFFFAOYSA-N -1 2 326.381 -0.334 20 0 EBADLM CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)CC1 ZINC000333199074 381897106 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SKLCEBBDHNAYHJ-IONNQARKSA-N -1 2 333.352 -0.178 20 0 EBADLM Cc1[nH]nc(C(=O)N2C[C@H](C)[C@@H](CNC(=O)c3cn[nH]n3)C2)c1[O-] ZINC000959441436 722720674 /nfs/dbraw/zinc/72/06/74/722720674.db2.gz UCTGXKBURCSKQE-CBAPKCEASA-N -1 2 333.352 -0.320 20 0 EBADLM CC(C)[NH+]1CCC[C@@H]1C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3n[nH]c(=O)[n-]3)C[C@H]21 ZINC000959852626 722768023 /nfs/dbraw/zinc/76/80/23/722768023.db2.gz WVINSPSILUICEU-CZXHOFHRSA-N -1 2 334.424 -0.071 20 0 EBADLM C[C@H]1[C@@H](NC(=O)c2ccc3c(c2)C(=O)NC3=O)CCC[N@@H+]1CC(N)=O ZINC000994240590 725992041 /nfs/dbraw/zinc/99/20/41/725992041.db2.gz NDOBOOFLMBSVIZ-ZANVPECISA-N -1 2 344.371 -0.362 20 0 EBADLM O=C(NC1CN(C(=O)C(F)C(F)(F)F)C1)c1n[nH]c(=O)[n-]c1=O ZINC000996753766 726425386 /nfs/dbraw/zinc/42/53/86/726425386.db2.gz JWTBTQKSMQAQAZ-RXMQYKEDSA-N -1 2 339.205 -0.876 20 0 EBADLM O=C(NC1CN(C(=O)[C@@H](F)C(F)(F)F)C1)c1n[nH]c(=O)[n-]c1=O ZINC000996753766 726425387 /nfs/dbraw/zinc/42/53/87/726425387.db2.gz JWTBTQKSMQAQAZ-RXMQYKEDSA-N -1 2 339.205 -0.876 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