pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.8600001335144	QSARToolbox	3	2	C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2	C1CN2CCSCC[NH+](CCOCCN3CCSCC[NH+](CCO1)CCSCC3)CCSCC2,C1CN2CCSCCN(CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2,C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCCN(CCO1)CCSCC3)CCSCC2	mol34570	C1CN2CCSCCN(CCOCCN3CCSCCN(CCO1)CCSCC3)CCSCC2