pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.7	Baltruschat ChEMBL	2	1	C1=C(CS/C(NC2CCCCC2)=[NH+]\C2CCCCC2)N2CC[NH+]=C2S1	C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CC[NH+]=C2S1,C1=C(CS/C(NC2CCCCC2)=[NH+]\C2CCCCC2)N2CCN=C2S1	mol17965	C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1