pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	Datawarrior	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12
4.5999999	OCHEM	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12
4.59999990463257	QSARToolbox	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12