pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.79	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1ccnc2cc(I)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12	mol26182	CCN(CC)CCNc1ccnc2cc(I)ccc12
7.48	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1ccnc2cc(I)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12	mol26182	CCN(CC)CCNc1ccnc2cc(I)ccc12