pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12	mol26166	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12
6.28	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12	CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol26166	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12