pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.62	Baltruschat ChEMBL	3	2	C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,C[NH+]1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1	C[NH+]1CCCN(c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1	mol16484	CN1CCCN(c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1