Version2.4 2021-04-27T10:24:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cnc(cn1)c2nc(on2)CC#N C45893668 RHF 6-31G(d) (6D,7F) c1cnc(cn1)c2nc(on2)CC#N C01[X(C8H5N5O1)] 51 C1 220 N#CCc1onc(n1)c1cnccn1 N#CCc1onc(n1)c1cnccn1 N#CCc1onc(n1)c2cnccn2 InChIKey=CIHBXIFGUKVMIT-UHFFFAOYSA-N InChI=1S/C8H5N5O/c9-2-1-7-12-8(13-14-7)6-5-10-3-4-11-6/h3-5H,1H2 InChI=1/C8H5N5O/c9-2-1-7-12-8(13-14-7)6-5-10-3-4-11-6/h3-5H,1H2 c1cnc(cn1)c2nc(on2)CC#N C01[X(C8H5N5O1)] 51 C01 220 N#CCc1onc(n1)c1cnccn1 C(C1=[N][C](=NO1)[C]1[CH][N][CH][CH][N]1)C#N N#CCc1onc(n1)[C]2[CH][N][CH][CH][N]2 InChIKey=CIHBXIFGUKVMIT-UHFFFAOYSA-N InChI=1S/C8H5N5O/c9-2-1-7-12-8(13-14-7)6-5-10-3-4-11-6/h3-5H,1H2 InChI=1/C8H5N5O/c9-2-1-7-12-8(13-14-7)6-5-10-3-4-11-6/h3-5H,1H2 781.1350303898 -652.904013 1-A 3432.6316 48 172 220 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.69528 -15.65364 -15.61015 -15.60529 -15.59903 -15.59314 -11.39018 -11.33976 -11.32578 -11.31228 -11.29901 -11.29764 -11.29557 -11.29471 -1.57855 -1.34076 -1.29307 -1.25124 -1.24500 -1.21647 -1.09162 -1.07408 -0.94690 -0.92220 -0.87369 -0.85281 -0.77884 -0.74417 -0.73025 -0.72520 -0.69605 -0.68181 -0.65909 -0.63409 -0.62094 -0.60235 -0.57551 -0.56965 -0.54513 -0.50937 -0.50454 -0.49352 -0.48698 -0.48344 -0.45399 -0.43719 -0.41971 -0.36269 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06601 0.09263 0.13340 0.18812 0.19695 0.22627 0.23505 0.25564 0.28303 0.29561 0.30214 0.30848 0.34055 0.36020 0.36972 0.39810 0.40976 0.43467 0.47002 0.47152 0.48965 0.50897 0.54775 0.57475 0.59823 0.66543 0.67049 0.69954 0.70835 0.71799 0.73382 0.74988 0.75745 0.77407 0.77821 0.79448 0.81322 0.82151 0.83205 0.84203 0.85609 0.87304 0.87702 0.88933 0.90596 0.92795 0.95597 0.95994 0.97035 0.99512 1.00347 1.00785 1.01582 1.04696 1.05708 1.06675 1.07013 1.07710 1.08812 1.09523 1.10768 1.12406 1.12623 1.12695 1.14419 1.15534 1.19199 1.20761 1.22908 1.24229 1.26816 1.27595 1.30719 1.34922 1.39575 1.41766 1.46680 1.47292 1.48712 1.51472 1.54428 1.56254 1.59019 1.61978 1.65004 1.67241 1.68016 1.69150 1.71234 1.71497 1.74754 1.76245 1.76413 1.77167 1.77864 1.79797 1.80266 1.84182 1.91533 1.93512 1.96018 1.98394 2.06882 2.07882 2.09900 2.12367 2.13991 2.15959 2.19376 2.19581 2.24078 2.25908 2.27318 2.27668 2.32800 2.33922 2.38976 2.41013 2.43043 2.46292 2.48408 2.50134 2.52068 2.55553 2.56268 2.56397 2.57223 2.62420 2.63360 2.65085 2.69358 2.70702 2.72549 2.81024 2.85638 2.86370 2.87552 2.89239 2.94852 2.97175 2.99400 3.02278 3.07893 3.09211 3.10718 3.11329 3.12795 3.14527 3.19034 3.21262 3.24152 3.30135 3.41249 3.43352 3.47434 3.63764 3.67047 3.84518 4.25393 4.37001 4.44986 4.46481 4.49322 4.52250 4.56976 4.63191 4.70282 4.72365 4.79326 4.88791 5.03470 5.09515

11.66543 2.3621 -2.6639 -2.4600 4.3275 |XX|YY|ZZ|XY|XZ|YZ| -82.4373 -82.2430 -79.8615 0.7509 13.6707 0.3834

|XX|YY|ZZ|XY|XZ|YZ| -0.9234 -0.7291 1.6524 0.7509 13.6707 0.3834

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22.935222 11 6 7 8 6 4 1

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