pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.16	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
5.5	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
6.25	Datawarrior	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
6.19	AttenGpKa training set	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1