pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.94	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
10.12	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.62	Datawarrior	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.25	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.6199999	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
9.53	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
9.3	Baltruschat ChEMBL	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1