pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	IUPAC digitized pKa	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
8.69999980926514	QSARToolbox	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
8.74	AttenGpKa training set	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.66	IUPAC digitized pKa	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.65999984741211	QSARToolbox	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.72	AttenGpKa training set	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1