pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.9	Baltruschat ChEMBL	2	1	CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2O)c1,CC#Cc1cncc(-c2cc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)ccc2O)c1	CC#Cc1cncc(-c2cc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)ccc2O)c1,CC#Cc1cncc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2O)c1,CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1	mol17081	CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1