pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.04	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
10.26	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.1	Datawarrior	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.1000003814697	QSARToolbox	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.3999996185303	QSARToolbox	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1