pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.82	IUPAC digitized pKa	1	0	Cc1nc2nc[nH+]c(N(C)C)c2nc1C,Cc1nc2ncnc([NH+](C)C)c2nc1C,Cc1nc2c(N(C)C)ncnc2[nH+]c1C,Cc1nc2ncnc(N(C)C)c2[nH+]c1C,Cc1nc2[nH+]cnc(N(C)C)c2nc1C	Cc1nc2ncnc(N(C)C)c2nc1C	mol4801	Cc1nc2ncnc(N(C)C)c2nc1C
4.84	AttenGpKa training set	1	0	Cc1nc2nc[nH+]c(N(C)C)c2nc1C,Cc1nc2ncnc([NH+](C)C)c2nc1C,Cc1nc2c(N(C)C)ncnc2[nH+]c1C,Cc1nc2ncnc(N(C)C)c2[nH+]c1C,Cc1nc2[nH+]cnc(N(C)C)c2nc1C	Cc1nc2ncnc(N(C)C)c2nc1C	mol4801	Cc1nc2ncnc(N(C)C)c2nc1C