pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.53	Datawarrior	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1
7.5300002	OCHEM	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1
7.53000020980835	QSARToolbox	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1