pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.04	AttenGpKa training set	1	0	Nc1nc(NC2CC2)c2[nH+]cn([C@H]3C=C[C@@H](CO)C3)c2n1,[NH3+]c1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH+]1,Nc1nc([NH2+]C2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	mol29768	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1