pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.25	Baltruschat ChEMBL	5	4	c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCC[NH2+]CC2)nc1CN1CCCNCC[NH2+]CCC[NH2+]CC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCCNCC2)[nH+]c1C[NH+]1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCC[NH2+]CC2)nc1C[NH+]1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1	c1ncc(CN2CCC[NH2+]CC[NH2+]CCC[NH2+]CC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCC[NH2+]CCNCCCNCC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCCNCCNCCC[NH2+]CC1,c1[nH+]cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)nc1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1C[NH+]1CCCNCCNCCCNCC1	mol16559	c1ncc(CN2CCCNCCNCCCNCC2)nc1CN1CCCNCCNCCCNCC1