pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.18	IUPAC digitized pKa	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.22	Datawarrior	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.2199998	OCHEM	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.21999979019165	QSARToolbox	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C