pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.38	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.1	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.71	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.2	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.4	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.57	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21