pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.39	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.45	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.52	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.44	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.36	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.27	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.18	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.42	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.733	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.635	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.541	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.447	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.274	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.187	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.106	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.028	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.4	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.4499998	OCHEM	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.445	OCHEM	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.48	AttenGpKa training set	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N