pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	Datawarrior	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1
7.8000002	OCHEM	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1
7.80000019073486	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1