pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	IUPAC digitized pKa	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
10.13	IUPAC digitized pKa	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
10.35	Datawarrior	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
8.7	AttenGpKa training set	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.48	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.49	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.39	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.63	Datawarrior	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.48000001907349	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.49000000953674	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
-1.33	Datawarrior	3	2	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12