pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.91	IUPAC digitized pKa	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.95	Datawarrior	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.9499998	OCHEM	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.94999980926514	QSARToolbox	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12