smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C=C(O)N[P@](=O)(Oc2ccccc2)N1 ZINC000001563912 342703208 /nfs/dbraw/zinc/70/32/08/342703208.db2.gz IISNIWNEDCJYQN-UHFFFAOYSA-N 0 2 240.155 0.810 40 0 BCABLN O=C1C=C(O)N[P@@](=O)(Oc2ccccc2)N1 ZINC000001563912 342703209 /nfs/dbraw/zinc/70/32/09/342703209.db2.gz IISNIWNEDCJYQN-UHFFFAOYSA-N 0 2 240.155 0.810 40 0 BCABLN C[NH+](C)CCO[C@H]1OC[N@H+](C)CC1(C)C ZINC000031761362 343223871 /nfs/dbraw/zinc/22/38/71/343223871.db2.gz BGECJYXYCYDGBG-JTQLQIEISA-N 0 2 216.325 0.836 40 0 BCABLN CCN1C(=O)C[NH+]=C1N1CCC(C(=O)[O-])CC1 ZINC000096517168 343757391 /nfs/dbraw/zinc/75/73/91/343757391.db2.gz QFDQHOCDLQMBGF-UHFFFAOYSA-N 0 2 239.275 0.001 40 0 BCABLN O=C([O-])c1ccc(N2CCC[C@@H](CO)C2)[nH+]c1 ZINC000036227993 343779414 /nfs/dbraw/zinc/77/94/14/343779414.db2.gz FPQNOMCBQLOPHL-SECBINFHSA-N 0 2 236.271 0.989 40 0 BCABLN 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187245471 /nfs/dbraw/zinc/24/54/71/187245471.db2.gz WJDSILNUZPAGHW-KNIZRNDPSA-N 0 2 210.233 0.667 40 0 BCABLN CCCCSc1nn2c(nc(=O)cc2N)[nH]1 ZINC000049474275 343599487 /nfs/dbraw/zinc/59/94/87/343599487.db2.gz OKBIUEOZFYJXOM-UHFFFAOYSA-N 0 2 239.304 0.892 40 0 BCABLN O=C([O-])c1ccc(N2CCC(CO)CC2)[nH+]c1 ZINC000036721191 343779612 /nfs/dbraw/zinc/77/96/12/343779612.db2.gz HJKLFFMCPPQEKT-UHFFFAOYSA-N 0 2 236.271 0.989 40 0 BCABLN O=C([O-])c1ccc(N2CCC[C@H]2CO)[nH+]c1 ZINC000042435026 343779946 /nfs/dbraw/zinc/77/99/46/343779946.db2.gz GWAGSBAHQVYPJQ-VIFPVBQESA-N 0 2 222.244 0.741 40 0 BCABLN O=C([O-])c1ccc[nH+]c1N1CCC[C@@H]1CO ZINC000042435027 343780305 /nfs/dbraw/zinc/78/03/05/343780305.db2.gz ONYIQNLGVOTDGE-MRVPVSSYSA-N 0 2 222.244 0.741 40 0 BCABLN CC[C@@H](C)NC(=O)Cn1c[nH+]c(C(=O)[O-])c1 ZINC000233858484 343794189 /nfs/dbraw/zinc/79/41/89/343794189.db2.gz PCLJVFBMKIJREQ-SSDOTTSWSA-N 0 2 225.248 0.496 40 0 BCABLN O=C([O-])C1CC[NH+](CC(=O)C(F)(F)F)CC1 ZINC000409423055 343814755 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