pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	QSARToolbox	3	2	CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12	CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12	mol34251	CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12