pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.41	IUPAC digitized pKa	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.4	OCHEM	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.4099998	OCHEM	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.3899998664856	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.44000005722046	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.39	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1