pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.46	AttenGpKa training set	1	0	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4	mol30187	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4