pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Datawarrior	1	0	c1nc([NH2+]C2CCCCC2)c2ncn(C3CCCCC3)c2n1,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2[nH+]1,c1nc(NC2CCCCC2)c2[nH+]cn(C3CCCCC3)c2n1,c1nc2c(ncn2C2CCCCC2)c(NC2CCCCC2)[nH+]1	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1	mol4861	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1
4.4000001	OCHEM	1	0	c1nc([NH2+]C2CCCCC2)c2ncn(C3CCCCC3)c2n1,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2[nH+]1,c1nc(NC2CCCCC2)c2[nH+]cn(C3CCCCC3)c2n1,c1nc2c(ncn2C2CCCCC2)c(NC2CCCCC2)[nH+]1	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1	mol4861	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1