pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.02	AttenGpKa training set	0	-1	CN(CC(=O)[O-])C(N)=[NH2+]	CN(CC(=O)[O-])C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.63	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.54	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.57	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.58	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.753	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.73	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.737	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.75	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.758	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.67000007629395	QSARToolbox	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.63000011444092	QSARToolbox	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
2.87	AttenGpKa training set	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+]	mol5338	CN(CC(=O)O)C(=N)N
14.28	IUPAC digitized pKa	-1	-2	CN(CC(=O)[O-])C(=N)N	CN(CC(=O)[O-])C(=[N-])N	mol5338	CN(CC(=O)O)C(=N)N