pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.9	OCHEM	1	0	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
12.0	AttenGpKa training set	1	0	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
5.3	AttenGpKa training set	2	1	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
1.0	AttenGpKa training set	3	2	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12