pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	OCHEM	1	0	C=CC1=C(C)/C(=C/C2=[NH+][C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=[OH+])C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=[NH+][C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+][C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O	mol31910	C=CC1=C(C)/C(=C/C2=NC(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O