pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.12	Datawarrior	0	-1	O=C(O)Cn1ncnn1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
2.1199999	OCHEM	0	-1	O=C(O)Cn1ncnn1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
2.11999988555908	QSARToolbox	0	-1	O=C(O)Cn1ncnn1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
-4.53	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]cn[nH+]1,O=C(O)Cn1n[nH+]c[nH+]1,O=C([O-])Cn1[nH+]c[nH+][nH+]1,O=C(O)Cn1nc[nH+][nH+]1	O=C(O)Cn1nnc[nH+]1,O=C(O)Cn1ncn[nH+]1,O=C(O)Cn1nc[nH+]n1	mol13580	O=C(O)Cn1ncnn1