pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.84000015258789	QSARToolbox	2	1	O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1)c1ccccc1,O=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1	mol35729	O=C(NC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1