pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	IUPAC digitized pKa	1	0	C=Cc1c(C)c2cc3[nH+]c(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)[O-])[C@@H]3C,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	mol5527	C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C
2.1	IUPAC digitized pKa	2	1	C=Cc1c(C)c2cc3[nH+]c(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	C=Cc1c(C)c2cc3[nH+]c(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	mol5527	C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C