pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.0	Baltruschat ChEMBL	2	1	Cc1[nH+]c2ccc[nH+]c2n2c(-c3ccccc3Cl)nnc12,Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1nc2cccnc2n2c(-c3ccccc3Cl)[nH+][nH+]c12	Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)nnc12,Cc1nc2ccc[nH+]c2n2c(-c3ccccc3Cl)nnc12,Cc1nc2cccnc2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1nc2cccnc2n2c(-c3ccccc3Cl)n[nH+]c12	mol16221	Cc1nc2cccnc2n2c(-c3ccccc3Cl)nnc12