pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.54	Datawarrior	1	0	Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	mol14381	Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
6.53999996185303	QSARToolbox	1	0	Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	mol14381	Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1