pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.99	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CN(C)CC[C@H](C1=NCCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
9.98999977111816	QSARToolbox	1	0	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CN(C)CC[C@H](C1=NCCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
7.98	IUPAC digitized pKa	2	1	C[NH+](C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
7.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1