pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	AttenGpKa training set	1	0	c1ccc2c(NCC[NH2+]c3c4ccccc4nc4ccccc34)c3ccccc3nc2c1,c1ccc2c(NCCNc3c4ccccc4[nH+]c4ccccc34)c3ccccc3nc2c1	c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1	mol26761	c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1