pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.25	QSARToolbox	0	-1	C[n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21	[CH2-][n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[n-]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[n-]c21	mol37777	C[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21
6.11999988555908	QSARToolbox	0	-1	C[n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21	[CH2-][n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[n-]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[n-]c21	mol37777	C[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21