pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	IUPAC digitized pKa	0	-1	CNc1ccccc1Sc1cnc(N)nc1O	CNc1ccccc1Sc1cnc(N)nc1[O-]	mol7080	CNc1ccccc1Sc1cnc(N)nc1O
3.6	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1Sc1cnc(N)nc1O,CNc1ccccc1Sc1c[nH+]c(N)nc1O,CNc1ccccc1Sc1cnc([NH3+])nc1O,CNc1ccccc1Sc1cnc(N)[nH+]c1O	CNc1ccccc1Sc1cnc(N)nc1O	mol7080	CNc1ccccc1Sc1cnc(N)nc1O
2.1	IUPAC digitized pKa	2	1	C[NH2+]c1ccccc1Sc1cnc([NH3+])nc1O,C[NH2+]c1ccccc1Sc1c[nH+]c(N)nc1O,C[NH2+]c1ccccc1Sc1cnc(N)[nH+]c1O,C[NH2+]c1ccccc1Sc1c[nH+]c([NH3+])nc1[O-]	C[NH2+]c1ccccc1Sc1cnc(N)nc1O,CNc1ccccc1Sc1c[nH+]c(N)nc1O,CNc1ccccc1Sc1cnc([NH3+])nc1O,CNc1ccccc1Sc1cnc(N)[nH+]c1O	mol7080	CNc1ccccc1Sc1cnc(N)nc1O