smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 ZINC000035442587 522182615 /nfs/dbraw/zinc/18/26/15/522182615.db2.gz RETPFXXVWVMYSB-GNXKAVGDSA-N 1 1 443.592 0.499 10 10 biogenic ICCEMO CN(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 ZINC000035442587 522182608 /nfs/dbraw/zinc/18/26/08/522182608.db2.gz RETPFXXVWVMYSB-GNXKAVGDSA-N 1 1 443.592 0.499 10 10 biogenic ICCEMO CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)[N@H+]3C)cc1 ZINC000035442587 522182601 /nfs/dbraw/zinc/18/26/01/522182601.db2.gz RETPFXXVWVMYSB-GNXKAVGDSA-N 1 1 443.592 0.499 10 10 biogenic ICCEMO