pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.9	Datawarrior	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
7.9000001	OCHEM	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
7.90000009536743	QSARToolbox	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
7.9	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1