pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	Datawarrior	-1	-2	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=[NH+]C(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C	mol14415	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C