pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	OCHEM	1	0	CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
4.1	AttenGpKa training set	2	1	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1	CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
0.9	AttenGpKa training set	3	2	CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1