smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cccc2ccccc21)N1CCC([NH+]2CCC(Oc3cc[nH+]cc3)CC2)CC1 ZINC000217435880 568880121 /nfs/dbraw/zinc/88/01/21/568880121.db2.gz DZQPTQGGGBCTBN-UHFFFAOYSA-N 2 2 415.537 4.383 50 70 HIIALP O=c1occ(C[NH+]2CCCCCC2)c(O)c1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000218165974 568475977 /nfs/dbraw/zinc/47/59/77/568475977.db2.gz JELUNNKRVACGQX-UHFFFAOYSA-N 2 2 412.505 4.150 50 70 HIIALP O=c1occ(C[NH+]2CCCCCC2)c(O)c1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000218165974 568475978 /nfs/dbraw/zinc/47/59/78/568475978.db2.gz JELUNNKRVACGQX-UHFFFAOYSA-N 2 2 412.505 4.150 50 70 HIIALP