pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.6	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.6000004	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.60000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
4.22	IUPAC digitized pKa	2	1	CC(C)[NH2+]C[C@H](O)c1cccc([NH3+])c1	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
4.21999979019165	QSARToolbox	2	1	CC(C)[NH2+]C[C@H](O)c1cccc([NH3+])c1	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1