pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.59	OCHEM	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.75	OCHEM	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.82499980926514	QSARToolbox	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.91	AttenGpKa training set	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
2.44	OCHEM	3	2	C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)[nH+]1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
2.43	AttenGpKa training set	3	2	C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)[nH+]1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1