pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.77	Datawarrior	0	-1	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.7700005	OCHEM	0	-1	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
6.91	Datawarrior	1	0	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
6.9099998	OCHEM	1	0	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O