pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.03	Datawarrior	0	-1	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.51	Datawarrior	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.5100002	OCHEM	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.51000022888184	QSARToolbox	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O