pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.385	Novartis	1	0	CC(C)[NH+](CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)O)c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1	CC(C)N(CCCCOCC(=O)[O-])c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)[O-])c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1,CC(C)[NH+](CCCCOCC(=O)[O-])c1cnc(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	mol2793	CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1