pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	Baltruschat ChEMBL	2	1	C[C@@H](Oc1[nH+][nH+]c(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1[nH+]oc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1,C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1,C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1	mol21419	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1