pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.25	IUPAC digitized pKa	2	1	CC1=[NH+]c2c(O)nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C	CC1=Nc2c(O)nc(O)[nH+]c2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)N(Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(O)nc(O)nc2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c(O)nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C	mol8103	CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C
9.04	IUPAC digitized pKa	-1	-2	CC1=Nc2c(O)nc([O-])nc2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c([O-])nc(O)nc2N(Cc2ccccc2)[C@H]1C	CC1=Nc2c([O-])nc([O-])nc2N(Cc2ccccc2)[C@H]1C	mol8103	CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C