pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.23	IUPAC digitized pKa	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
9.2299995	OCHEM	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
9.22999954223633	QSARToolbox	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
5.9	IUPAC digitized pKa	2	1	C[C@@H](CC[NH+](C)C)[NH2+]N,C[C@@H](CC[NH+](C)C)N[NH3+],C[C@@H](CCN(C)C)[NH2+][NH3+]	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	mol3223	CC(CCN(C)C)NN
5.90000009536743	QSARToolbox	2	1	C[C@@H](CC[NH+](C)C)[NH2+]N,C[C@@H](CC[NH+](C)C)N[NH3+],C[C@@H](CCN(C)C)[NH2+][NH3+]	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	mol3223	CC(CCN(C)C)NN