pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.43	AttenGpKa training set	2	1	C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C,C[C@@H]1CN(CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C,C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCCN(C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
4.57000017166138	QSARToolbox	4	3	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
5.32	AttenGpKa training set	4	3	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C