pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.0	Baltruschat ChEMBL	-2	-3	C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1,C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1	C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1	mol19340	CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1