pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.68	IUPAC digitized pKa	1	0	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
9.68000030517578	QSARToolbox	1	0	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.18	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.17999982833862	QSARToolbox	2	1	CC[NH+](CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1