pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.04	IUPAC digitized pKa	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
4.997	IUPAC digitized pKa	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
5.06	OCHEM	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
4.48	Baltruschat ChEMBL	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
5.045	AttenGpKa training set	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
-1.85	IUPAC digitized pKa	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
0.3	OCHEM	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
1.8	OCHEM	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
0.0	Baltruschat ChEMBL	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C