pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	Datawarrior	2	1	C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12
8.8500004	OCHEM	2	1	C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12
8.85000038146973	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12