pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.25	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
10.22	Datawarrior	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
9.5150003	OCHEM	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.85	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
9.05	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.82	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.81	Datawarrior	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.85000038146973	QSARToolbox	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12