pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.62	IUPAC digitized pKa	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
3.66	Datawarrior	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
3.6600001	OCHEM	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
3.66000008583069	QSARToolbox	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1