10.14469/ch/190542Yong ZhangHenry S. Rzepa0000-0002-8635-8390James J. P. Stewart0000-0001-6280-8695Peter Murray-Rust0000-0003-3386-3972Matthew J. Harvey0000-0003-1797-3186Nicholas Mason0000-0001-9475-0328Andrew McLean0000-0002-1653-7430Imperial College High Performance Computing ServiceNSC143229Imperial College London2015InChI=1S/C14H10N2O/c17-14(10-4-3-7-15-8-10)12-9-16-13-6-2-1-5-11(12)13/h1-9,16HYRXSFCQXFHXFGU-UHFFFAOYSA-NImperial College LondonImperial College LondonYong ZhangHenry S. Rzepa0000-0002-8635-8390James J. P. Stewart0000-0001-6280-8695Peter Murray-Rust0000-0003-3386-3972Matthew J. Harvey0000-0003-1797-3186Nicholas Mason0000-0001-9475-0328Andrew McLean0000-0002-1653-74302015-02-242015-02-242015-02-24NSC143229NSC143229C(=O)(c1cccnc1)C2=CNc3ccccc2337128-48-610042/194808https://spectradspace.lib.imperial.ac.uk:8443/metadata/handle/10042/194808/mets.xmlhttps://spectradspace.lib.imperial.ac.uk:8443/metadata/handle/10042/194808/ore.xml10042/31117chemical/x-cmlCreative Commons Public Domain Dedication