pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.8	IUPAC digitized pKa	0	-1	c1nc2ccc3c(c2[nH]1)CCCC3	c1nc2ccc3c(c2[n-]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
12.6	AttenGpKa training set	0	-1	c1nc2ccc3c(c2[nH]1)CCCC3	c1nc2ccc3c(c2[n-]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
5.95	IUPAC digitized pKa	1	0	c1[nH]c2c3c(ccc2[nH+]1)CCCC3	c1nc2ccc3c(c2[nH]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
5.9	AttenGpKa training set	1	0	c1[nH]c2c3c(ccc2[nH+]1)CCCC3	c1nc2ccc3c(c2[nH]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3