pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.99	IUPAC digitized pKa	1	0	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.13	IUPAC digitized pKa	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
8.99	OCHEM	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
8.98999977111816	QSARToolbox	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.13000011444092	QSARToolbox	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1