pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Baltruschat ChEMBL	2	1	C[NH+](C)CCSc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12	CN(C)CCSc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12,C[NH+](C)CCSc1cc(-c2ccc3ccccc3c2)nc2ccccc12	mol19262	CN(C)CCSc1cc(-c2ccc3ccccc3c2)nc2ccccc12