pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.21	IUPAC digitized pKa	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
10.35	IUPAC digitized pKa	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.27	Datawarrior	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.2700004577637	QSARToolbox	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.210000038147	QSARToolbox	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1