pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.04	Datawarrior	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
9.98999977111816	QSARToolbox	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
9.99	AttenGpKa training set	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
4.31	Datawarrior	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
4.3099999	OCHEM	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
4.17999982833862	QSARToolbox	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
4.18	AttenGpKa training set	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
1.0	AttenGpKa training set	2	1	CNc1[nH+]c[nH+]c2nc[nH]c12,CNc1nc[nH+]c2[nH+]c[nH]c12,CNc1[nH+]cnc2[nH+]c[nH]c12	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12