pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.21	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19476	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
6.21000003814697	QSARToolbox	1	0	Cc1[nH+]c2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19476	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C