pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1	IUPAC digitized pKa	1	0	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	CNNC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
9.1000004	OCHEM	1	0	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	CNNC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
6.2	IUPAC digitized pKa	2	1	C[NH2+][NH2+]C1CCN(C(C)C)CC1,CN[NH2+]C1CC[NH+](C(C)C)CC1,C[NH2+]NC1CC[NH+](C(C)C)CC1	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
6.19999980926514	QSARToolbox	2	1	C[NH2+][NH2+]C1CCN(C(C)C)CC1,CN[NH2+]C1CC[NH+](C(C)C)CC1,C[NH2+]NC1CC[NH+](C(C)C)CC1	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1