smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(CC(=O)N2CN[C@H]([NH3+])[C@@H]3NCN[C@H]32)cc1 ZINC001221265457 780411151 /nfs/dbraw/zinc/41/11/51/780411151.db2.gz MKNUEQWJKOULEY-AVGNSLFASA-N 1 1 276.344 -1.670 20 10 CACDMO CN(C)c1ccc([C@H]([NH3+])CNC(=O)CNC(=O)CN)cc1 ZINC000832273628 582204368 /nfs/dbraw/zinc/20/43/68/582204368.db2.gz PEIFWEUFLXWBOR-GFCCVEGCSA-N 1 1 293.371 -1.057 20 10 CACDMO CN(C)c1ccc([C@@H]([NH3+])CNC(=O)CNC(=O)CN)cc1 ZINC000832273638 582204408 /nfs/dbraw/zinc/20/44/08/582204408.db2.gz PEIFWEUFLXWBOR-LBPRGKRZSA-N 1 1 293.371 -1.057 20 10 CACDMO Nc1ccc(CC(=O)N2CN[C@H]([NH3+])[C@H]3NCN[C@H]32)cc1 ZINC001221265456 780411513 /nfs/dbraw/zinc/41/15/13/780411513.db2.gz MKNUEQWJKOULEY-AGIUHOORSA-N 1 1 276.344 -1.670 20 10 CACDMO Nc1ccc(CC(=O)N2CN[C@H]([NH3+])[C@H]3NCN[C@@H]32)cc1 ZINC001221265558 780411440 /nfs/dbraw/zinc/41/14/40/780411440.db2.gz MKNUEQWJKOULEY-FRRDWIJNSA-N 1 1 276.344 -1.670 20 10 CACDMO Nc1ccc(CC(=O)N2CN[C@H]([NH3+])[C@@H]3NCN[C@@H]32)cc1 ZINC001221265559 780412036 /nfs/dbraw/zinc/41/20/36/780412036.db2.gz MKNUEQWJKOULEY-RWMBFGLXSA-N 1 1 276.344 -1.670 20 10 CACDMO