pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.53	Datawarrior	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12
8.5299997	OCHEM	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12
5.46000003814697	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12