pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.25	IUPAC digitized pKa	1	0	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
9.5950003	OCHEM	1	0	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.8	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
9.1	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.94	Datawarrior	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12