pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.23	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.4	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
8.83	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.29	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.26	OCHEM	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.28999996185303	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.22999954223633	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
8.82999992370606	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.32	AttenGpKa training set	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
4.03	AttenGpKa training set	2	1	C[NH+](C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1