pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	IUPAC digitized pKa	1	0	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	CCN(CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
9.3249998	OCHEM	1	0	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	CCN(CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.55	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.75	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.65	Datawarrior	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12