pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.08	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.03	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.16	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.07	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.99	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.9	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.83	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.11	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.21	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.15	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.399	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.29	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.187	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.084	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.987	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.895	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.803	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.715	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.631	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.159	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.02	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.04	Datawarrior	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.09	OCHEM	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.12	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1