pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1	mol16494	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1
8.1	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1	mol16494	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1