pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.95	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1ccnc2cc(O)ccc12	CCN(CC)CCNc1cc[nH+]c2cc([O-])ccc12,CC[NH+](CC)CCNc1ccnc2cc([O-])ccc12,CCN(CC)CCNc1ccnc2cc(O)ccc12	mol26142	CCN(CC)CCNc1ccnc2cc(O)ccc12
6.82	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(O)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1ccnc2cc(O)ccc12	mol26142	CCN(CC)CCNc1ccnc2cc(O)ccc12