pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.47	Baltruschat ChEMBL	1	0	COc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1,COc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1,COc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1,COc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1	COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1	mol19534	COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1