pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-7.86	AttenGpKa training set	4	3	Clc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1	Clc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1	mol26048	Clc1ccc(-n2nnnc2-c2nnnn2-c2ccc(Cl)cc2)cc1