pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	IUPAC digitized pKa	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.41	IUPAC digitized pKa	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.21	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.4	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.07	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
8.40999984741211	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
8.32999992370606	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.31	AttenGpKa training set	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21