pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	Baltruschat ChEMBL	1	0	C/C(=N\N/C(S)=[NH+]/N=C(\S)N(C)C)c1ccccn1,C/C(=[NH+]\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C(S)=N/[NH+]=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1cccc[nH+]1	C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1	mol18256	C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1
8.4	Baltruschat ChEMBL	-1	-2	C/C(=N\N/C([S-])=N/N=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C(S)=N/N=C(\[S-])N(C)C)c1ccccn1	C/C(=N\[N-]/C(S)=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\N/C([S-])=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\[N-]/C([S-])=N/N=C(\S)N(C)C)c1ccccn1	mol18256	C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1