pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.22	Baltruschat ChEMBL	1	0	CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)[nH+]c12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH2+]CCCCCCO)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12	mol20413	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12