pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	AttenGpKa training set	1	0	CCNc1nc(SC)nc(N[C@@H](C)C(C)C)[nH+]1,CCNc1nc([NH2+][C@@H](C)C(C)C)nc(SC)n1,CCNc1nc(N[C@@H](C)C(C)C)[nH+]c(SC)n1,CCNc1nc(N[C@@H](C)C(C)C)nc(SC)[nH+]1,CC[NH2+]c1nc(N[C@@H](C)C(C)C)nc(SC)n1	CCNc1nc(N[C@@H](C)C(C)C)nc(SC)n1	mol25836	CCNc1nc(NC(C)C(C)C)nc(SC)n1