pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	IUPAC digitized pKa	0	-1	COc1ccc2nccc(C[C@H]3CCCCN3O)c2c1	COc1ccc2nccc(C[C@H]3CCCCN3[O-])c2c1	mol4428	COc1ccc2nccc(CC3CCCCN3O)c2c1
4.36	IUPAC digitized pKa	2	1	COc1ccc2[nH+]ccc(C[C@H]3CCCC[NH+]3O)c2c1	COc1ccc2nccc(C[C@H]3CCCC[NH+]3O)c2c1,COc1ccc2[nH+]ccc(C[C@H]3CCCCN3O)c2c1	mol4428	COc1ccc2nccc(CC3CCCCN3O)c2c1
4.34	IUPAC digitized pKa	2	1	COc1ccc2[nH+]ccc(C[C@H]3CCCC[NH+]3O)c2c1	COc1ccc2nccc(C[C@H]3CCCC[NH+]3O)c2c1,COc1ccc2[nH+]ccc(C[C@H]3CCCCN3O)c2c1	mol4428	COc1ccc2nccc(CC3CCCCN3O)c2c1