pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.57	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.61	Datawarrior	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.6100001	OCHEM	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.6100001335144	QSARToolbox	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12