pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.84	AttenGpKa training set	0	-1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
2.95	Baltruschat ChEMBL	1	0	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCCCc1[nH+]c(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
3.39	AttenGpKa training set	1	0	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCCCc1[nH+]c(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1