pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	OCHEM	1	0	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
6.2	Baltruschat ChEMBL	1	0	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
2.3	Baltruschat ChEMBL	2	1	Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
1.51999998092651	QSARToolbox	2	1	Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2