pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	AttenGpKa training set	0	-1	CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
8.4	OCHEM	1	0	CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1	CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
4.7	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1	CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1