pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.32999992370606	QSARToolbox	1	0	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
9.02000045776367	QSARToolbox	1	0	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
7.33	AttenGpKa training set	1	0	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O