pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.42	AttenGpKa training set	1	0	CNc1ncc2nc(-c3ccccc3)c(=[OH+])n(C)c2n1,C[NH2+]c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1,CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2[nH+]1,CNc1nc2c(c[nH+]1)nc(-c1ccccc1)c(=O)n2C,CNc1ncc2[nH+]c(-c3ccccc3)c(=O)n(C)c2n1	CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1	mol26323	CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1