pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.15	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
5.05	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
4.95	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
4.85	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
3.2	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
3.0	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
2.85	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
2.75	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1