pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.14	IUPAC digitized pKa	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
6.19	Datawarrior	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
6.1900001	OCHEM	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
7.37	OCHEM	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
7.36999988555908	QSARToolbox	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
8.14000034332275	QSARToolbox	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
7.92	AttenGpKa training set	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C