pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.53	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.8	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
2.4	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.6	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.35	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.4	Baltruschat ChEMBL	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.51999998092651	QSARToolbox	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.48	AttenGpKa training set	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O