pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.92	IUPAC digitized pKa	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
3.96	Datawarrior	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
3.96000003814697	QSARToolbox	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1