pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	Datawarrior	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C
8.1000004	OCHEM	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C
8.10000038146973	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C