pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.55	IUPAC digitized pKa	1	0	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	CC(C)NNC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
9.5500002	OCHEM	1	0	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	CC(C)NNC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
6.3	IUPAC digitized pKa	2	1	CC(C)[NH2+]NC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CC[NH+](C(C)C)CC1,CC(C)[NH2+][NH2+]C1CCN(C(C)C)CC1	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
6.30000019073486	QSARToolbox	2	1	CC(C)[NH2+]NC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CC[NH+](C(C)C)CC1,CC(C)[NH2+][NH2+]C1CCN(C(C)C)CC1	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1