pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.98	IUPAC digitized pKa	1	0	Cc1c(Cc2ccccc2)cnc2nc(N)nc([NH3+])c12,Cc1c(Cc2ccccc2)cnc2nc(N)[nH+]c(N)c12,Cc1c(Cc2ccccc2)cnc2[nH+]c(N)nc(N)c12,Cc1c(Cc2ccccc2)c[nH+]c2nc(N)nc(N)c12,Cc1c(Cc2ccccc2)cnc2nc([NH3+])nc(N)c12	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12	mol8018	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12
6.98000001907349	QSARToolbox	1	0	Cc1c(Cc2ccccc2)cnc2nc(N)nc([NH3+])c12,Cc1c(Cc2ccccc2)cnc2nc(N)[nH+]c(N)c12,Cc1c(Cc2ccccc2)cnc2[nH+]c(N)nc(N)c12,Cc1c(Cc2ccccc2)c[nH+]c2nc(N)nc(N)c12,Cc1c(Cc2ccccc2)cnc2nc([NH3+])nc(N)c12	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12	mol8018	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12