pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.24	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C,Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19478	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
6.23999977111816	QSARToolbox	1	0	Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C,Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19478	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C