pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.61	IUPAC digitized pKa	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.65	Datawarrior	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.6500001	OCHEM	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.65000009536743	QSARToolbox	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.54	AttenGpKa training set	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3