pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.5	Baltruschat ChEMBL	3	2	C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C,C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C,CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C,C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1[nH+]cn2C	C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C,CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C,CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C	mol16307	CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C