pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	IUPAC digitized pKa	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
4.24	Datawarrior	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
4.2399998	OCHEM	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
4.23999977111816	QSARToolbox	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C