pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.15	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.49	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.21	Datawarrior	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.3699998855591	QSARToolbox	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.210000038147	QSARToolbox	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.57	AttenGpKa training set	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C