pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.54	Datawarrior	0	-1	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1[O-]	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
8.7	Datawarrior	1	0	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
8.6999998	OCHEM	1	0	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O