pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.829999983310699	QSARToolbox	5	4	O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol37214	O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4nc(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1