pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.8	AttenGpKa training set	0	-1	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[n-]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
7.54	IUPAC digitized pKa	1	0	CN(C)c1[nH]c2c3c(ccc2[nH+]1)CCCC3,C[NH+](C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
7.47	AttenGpKa training set	1	0	CN(C)c1[nH]c2c3c(ccc2[nH+]1)CCCC3,C[NH+](C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3