pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.76000022888184	QSARToolbox	1	0	CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl,CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29680	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
8.76	AttenGpKa training set	1	0	CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl,CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29680	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl