pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	Manchester	0	-1	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	Cn1cc(-c2nnn[n-]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2612	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
2.97	Manchester	1	0	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12,Cn1cc(-c2[nH]nn[nH+]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12,Cn1cc(-c2n[nH+]n[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,Cn1cc(-c2nn[nH+][nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2612	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12