pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	OCHEM	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
3.83	OCHEM	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
4.0	Baltruschat ChEMBL	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1