pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	Datawarrior	0	-1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	c1nc(NC2CCCCC2)c2[n-]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
4.2	Datawarrior	1	0	c1nc([NH2+]C2CCCCC2)c2[nH]cnc2n1,c1nc2[nH+]cnc(NC3CCCCC3)c2[nH]1,c1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1,c1nc2nc[nH+]c(NC3CCCCC3)c2[nH]1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
4.1999998	OCHEM	1	0	c1nc([NH2+]C2CCCCC2)c2[nH]cnc2n1,c1nc2[nH+]cnc(NC3CCCCC3)c2[nH]1,c1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1,c1nc2nc[nH+]c(NC3CCCCC3)c2[nH]1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1