pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	Baltruschat ChEMBL	1	0	C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1nnc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1[nH+]nc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1n[nH+]c(-c2cccc(Cl)c2)o1	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1	mol21420	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1