Version2.4 2021-04-30T15:40:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1cc(cn1)c2nc(cs2)CSc3nnc(s3)N C47171454 RHF 6-31G(d) (6D,7F) Cn1cc(cn1)c2nc(cs2)CSc3nnc(s3)N C01[X(C10H10N6S3)] 81 C1 317 Cn1ncc(c1)c1scc(n1)CSc1nnc(s1)N Cn1ncc(c1)c1scc(n1)CSc1nnc(s1)N Cn1cc(cn1)c2scc(CSc3sc(N)nn3)n2 InChIKey=GRJDPWOXSHQIGD-UHFFFAOYSA-N InChI=1S/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14) InChI=1/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14)/f/h11H2 Cn1cc(cn1)c2nc(cs2)CSc3nnc(s3)N C01[X(C10H10N6S3)] 81 C01 317 Cn1ncc(c1)c1scc(n1)CSc1nnc(s1)N Nc1nnc(s1)SC[C]1=CSC(=[N]1)[C]1[CH][N][N]([CH]1)C CN1[CH][C]([CH][N]1)c2scc(CSc3sc(N)nn3)n2 InChIKey=GRJDPWOXSHQIGD-UHFFFAOYSA-N InChI=1S/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14) InChI=1/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14)/f/h11H2 1653.3943949815 -1903.6561275 1-A 11366.0696 80 237 317 |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| -91.99093 -91.98013 -91.96218 -15.65638 -15.59701 -15.59570 -15.58848 -15.58349 -15.56546 -11.35028 -11.33320 -11.32213 -11.28866 -11.28144 -11.27921 -11.26940 -11.26458 -11.25598 -11.23830 -9.00319 -8.99131 -8.97239 -6.68557 -6.68474 -6.68267 -6.67382 -6.67291 -6.67120 -6.65539 -6.65362 -6.65159 -1.40435 -1.37244 -1.29557 -1.25082 -1.14437 -1.13069 -1.09981 -1.07214 -1.06228 -1.05753 -0.99735 -0.95877 -0.89909 -0.84865 -0.81571 -0.80534 -0.77777 -0.77495 -0.74856 -0.71633 -0.70603 -0.67078 -0.66835 -0.66692 -0.62774 -0.61547 -0.60412 -0.60040 -0.59720 -0.58245 -0.57423 -0.56541 -0.56275 -0.55388 -0.54195 -0.50875 -0.49728 -0.47878 -0.46045 -0.44076 -0.42425 -0.42368 -0.41374 -0.40605 -0.38988 -0.37530 -0.36615 -0.31998 -0.30370 |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|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| 0.10182 0.13409 0.13850 0.16236 0.17172 0.17761 0.19768 0.22013 0.22551 0.22676 0.24571 0.25418 0.25667 0.27294 0.27778 0.29010 0.29515 0.29824 0.31567 0.31882 0.32704 0.32876 0.34091 0.35698 0.37750 0.39885 0.40592 0.42126 0.43340 0.44549 0.45367 0.47392 0.49180 0.50081 0.52500 0.53061 0.53402 0.54874 0.56098 0.56898 0.57788 0.59409 0.59778 0.60891 0.62355 0.66607 0.68144 0.69392 0.70164 0.70707 0.72501 0.73609 0.74625 0.75818 0.76457 0.77451 0.78469 0.79664 0.80208 0.81804 0.83740 0.84653 0.85273 0.86687 0.87266 0.88205 0.89315 0.92325 0.93448 0.93732 0.94943 0.95420 0.96107 0.96621 0.97435 0.98027 0.99122 0.99518 1.01214 1.02209 1.02909 1.03220 1.03789 1.04887 1.05314 1.05809 1.07673 1.07965 1.08722 1.09256 1.11150 1.11653 1.12107 1.13805 1.14024 1.14814 1.15986 1.16529 1.17085 1.17786 1.18302 1.18899 1.19742 1.20297 1.20835 1.20987 1.23162 1.23947 1.25049 1.25444 1.26308 1.27777 1.29229 1.30180 1.30853 1.32023 1.32751 1.35006 1.37952 1.38800 1.38969 1.41534 1.44410 1.46307 1.49075 1.51337 1.53183 1.53858 1.58006 1.58849 1.60002 1.61998 1.62889 1.65102 1.65554 1.67250 1.67965 1.68748 1.70239 1.71400 1.74526 1.76123 1.80765 1.81812 1.82809 1.84509 1.89846 1.91247 1.93256 1.93400 1.99620 2.03399 2.05974 2.07382 2.10879 2.11939 2.14109 2.16206 2.16856 2.17172 2.19450 2.23480 2.25901 2.26435 2.27727 2.29082 2.30471 2.35796 2.37360 2.40369 2.43347 2.44497 2.45497 2.46741 2.50446 2.53059 2.53593 2.54953 2.56192 2.56383 2.59890 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1.1298 1.8552 0.7657 3.0168 1.0791 0.8609 3.4261 3.9995 2.2853 6.3018 1.2863 2.5085 1.2152 1.0717 1.4519 3.0854 2.1104 1.7174 1.5406 5.0009 4.2902 4.8454 7.2317 7.4812 2.3530 1.7182 1.6205 2.9035 2.3531 10.7300 18.0557 11.5729 7.2390 12.1921 2.7483 6.3884 6.7467 7.1869 7.2286 7.3477 7.7026 7.7140 7.7607 8.8448 9.8036 0.3664 3.2598 3.7163 2.3681 0.9168 0.2557 1.0707 1.9311 0.7487 3.3335 1.9206 0.8887 25.9900 36.8735 1.1003 3.5886 3.0845 10.6418 4.8481 9.8713 5.2857 7.9828 8.7254 68.7947 1.8096 32.8672 11.5124 1.2784 1.7186 22.5432 24.6670 75.1181 258.3584 2.9218 26.8649 8.4914 11.3583 4.8932 9.5497 46.0609 9.8044 10.7177 73.6037 2.6380 3.9246 92.7954 60.0400 57.0843 0.4819 0.7881 33.3243 5.4964 49.2466 25.5458 45.7104 34.8880 109.9049 35.0795 36.2099 51.9514 133.0374 8.2666 5.0987 19.7713 35.8654 6.2287 133.8063 33.0093 80.3031 283.8267 195.3900 60.7246 6.2463 19.1379 16.1259 0.8512 0.0284 2.9665 1.5412 60.0274 41.2685 2.2461 5.5016 2.9707 0.4199 0.4533 0.3649 0.3023 0.6200 1.4773 0.4228 2.1454 4.2770 0.8104 1.6151 1.0988 2.1111 2.4314 0.4873 0.3297 1.4705 1.7026 2.6631 3.6424 2.9139 1.6633 1.6898 3.9251 1.4316 3.8536 9.1315 2.5622 25.4382 7.2062 10.0805 4.2509 17.9746 18.1019 3.7390 1.9972 5.1692 3.5867 1.5990 3.1698 15.5412 16.0543 1.7669 2.6690 5.3995 2.8745 18.1344 15.9380 20.5975 2.6813 4.4538 28.7950 86.8329 8.6964 46.6505 64.2321 9.3237 12.0911 24.1241 21.6725 3.0687 106.4005 236.3519 47.6516 96.6217 42.8498 495.7848 41.9218 188.5251 59.1852 110.6102 72.2532 38.0814 38.7058 95.4672 53.7201 179.8280 79.1239 0.7496 0.7498 0.7498 0.7498 0.7368 0.7483 0.4366 0.7278 0.3396 0.7498 0.3692 0.2546 0.6462 0.7342 0.6843 0.5893 0.5165 0.6511 0.1310 0.7500 0.5351 0.7427 0.4060 0.4827 0.6865 0.6524 0.1947 0.1664 0.7084 0.1684 0.4790 0.2309 0.3436 0.2431 0.4287 0.3851 0.4407 0.3186 0.7488 0.2263 0.1676 0.7464 0.2679 0.2085 0.1967 0.1949 0.2819 0.4963 0.7459 0.4515 0.6344 0.2665 0.1945 0.4246 0.4408 0.4420 0.2284 0.7066 0.5191 0.5049 0.7498 0.3635 0.7499 0.2666 0.4788 0.2238 0.3419 0.1131 0.4224 0.3725 0.3254 0.0352 0.0408 0.7498 0.6777 0.7497 0.3720 0.3422 0.3222 0.1615 0.7483 0.8569 0.8570 0.8570 0.8570 0.8485 0.8560 0.6078 0.8425 0.5070 0.8570 0.5393 0.4058 0.7851 0.8468 0.8126 0.7416 0.6812 0.7887 0.2316 0.8571 0.6972 0.8524 0.5775 0.6511 0.8141 0.7896 0.3259 0.2853 0.8293 0.2882 0.6478 0.3752 0.5115 0.3911 0.6001 0.5560 0.6118 0.4833 0.8564 0.3691 0.2871 0.8548 0.4226 0.3451 0.3287 0.3262 0.4398 0.6634 0.8544 0.6221 0.7763 0.4208 0.3256 0.5961 0.6119 0.6130 0.3719 0.8281 0.6834 0.6710 0.8570 0.5332 0.8571 0.4209 0.6475 0.3658 0.5095 0.2032 0.5939 0.5428 0.4910 0.0679 0.0784 0.8570 0.8079 0.8570 0.5423 0.5099 0.4874 0.2781 0.8560 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 7 6 6 6 7 6 7 6 6 16 6 16 6 7 7 6 16 7 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2174.3084 19169.2585 20570.5651 0.99999 -0.00362 0.00282 0.00361 0.99999 0.00210 -0.00283 -0.00209 0.99999 1 0.03984 0.00452 0.00421 0.83003 0.09415 0.08773 21.10 29.56 34.79 66.82 82.88 88.62 151.47 161.97 183.51 212.33 305.77 341.85 411.10 418.20 464.33 497.92 499.39 557.90 571.86 598.67 685.76 714.42 876.96 886.04 928.13 933.33 986.13 995.94 1043.26 1057.77 1077.44 1090.50 1116.06 1126.55 1185.89 1201.74 1282.72 1330.46 1388.94 1401.39 1450.29 1476.30 1559.47 1568.02 1653.53 1670.87 1692.96 1694.17 1814.14 1814.96 1838.23 1852.88 1900.34 1935.02 2051.77 2109.76 2111.77 2125.63 2200.75 2252.09 2303.44 2322.06 2336.35 2353.20 2404.47 2447.99 2460.41 2525.71 2527.10 2565.26 2627.57 4664.08 4731.35 4774.26 4790.52 4821.79 4960.44 4970.80 4980.99 5443.44 5596.97 0.222295 0.239522 0.240467 0.171768 -1903.433832 -1903.416605 -1903.415661 -1903.484360 2.304176D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cn1cc(cn1)c2nc(cs2)CSc3nnc(s3)N C47171454 RHF 6-31G(d) (6D,10F) C1 310.012910 |X|Y|Z| 100.055647 32.368331 17.527160 38.431838 17 6 7 16 9 5 3 |36.858105| |13.194986|53.358707| |7.618352|19.449505|36.858105| |5.301645|11.906947|13.885609|36.858105| |5.490454|12.344238|8.700676|13.463478|36.858105| |7.934680|19.425885|8.608003|8.494949|14.664017|53.358707| |3.822141|7.191397|7.441842|13.084227|7.421913|7.120122|36.858105| |3.177753|5.682661|5.141356|7.906106|6.335402|6.075418|14.883699|53.358707| |2.654879|4.489850|4.002517|5.294481|4.359623|4.622922|8.652921|18.815765|36.858105| |2.630970|4.363974|4.017846|4.926323|3.840871|4.269740|7.835796|11.273341|14.204367|36.858105| |3.301571|5.638804|5.774805|6.775813|4.580380|5.153639|10.916390|10.167099|7.552485|11.016042|388.023441| |2.248879|3.682912|3.105217|3.903204|3.535692|3.881927|5.305627|10.465350|12.715872|7.541252|33.939638|36.858105| |2.118989|3.423253|2.803922|3.446662|3.267486|3.657826|4.315231|7.818815|6.992900|5.171830|27.226635|10.414063|388.023441| |1.801728|2.836479|2.266603|2.685894|2.616982|3.032249|3.186832|5.419506|4.656024|3.784686|20.809450|6.964110|77.091401|36.858105| |1.712354|2.678216|2.138264|2.509577|2.437651|2.847732|2.968315|4.980481|4.335237|3.606223|19.740508|6.566292|50.186211|15.048698|53.358707| |1.535022|2.364129|1.860282|2.138558|2.105351|2.511141|2.451610|3.963263|3.304207|2.870921|16.456758|4.460800|34.643542|8.616576|18.894591|53.358707| |1.486479|2.277528|1.777876|2.031180|2.018477|2.425658|2.293814|3.663702|2.980622|2.611411|15.325423|3.850390|32.962812|8.019616|11.774678|20.401098|36.858105| |1.621661|2.506211|1.961931|2.265407|2.254014|2.682490|2.570728|4.152164|3.349136|2.881859|16.909004|4.296002|44.418939|10.868721|10.206121|10.180260|10.909631|388.023441| |1.348884|2.041978|1.579582|1.777093|1.775952|2.167730|1.970247|3.073097|2.453866|2.202461|13.274227|3.015966|24.901346|5.106033|7.370358|11.101749|13.879308|49.657279|53.358707| |17.618429|12.484429|5.974673|4.585677|4.951039|9.607703|3.429634|3.990955|2.470720|2.430744|21.122500|2.126234|14.601068|1.751221|2.249491|2.027641|1.454741|11.358641|1.803987|0.500000| |17.616860|12.479926|5.983562|4.588273|4.947303|9.584656|3.431995|3.995521|2.473127|2.432129|21.125236|2.129180|14.150133|1.719306|2.244374|2.023725|1.435832|11.023905|1.780192|0.300105|0.500000| |17.627730|12.553596|7.262430|4.846383|4.578389|7.896540|3.678085|4.103449|2.583394|2.631052|24.026005|2.175199|14.486035|1.734727|2.251390|2.019740|1.434528|11.092867|1.774664|0.299845|0.299832|0.500000| |6.808532|12.340628|17.797418|8.549231|5.862725|8.058147|6.299189|6.053730|3.719422|3.955040|42.728463|2.895064|18.516060|2.127048|2.748100|2.402633|1.685520|13.144468|2.047882|0.149638|0.149999|0.213493|0.500000| |4.308399|8.305710|5.889432|8.528695|17.811008|12.550867|6.446938|8.854323|4.439498|3.706879|28.932985|3.777013|25.288038|2.857236|3.599920|3.099324|2.186727|17.457995|2.602910|0.112586|0.112469|0.102019|0.123678|0.500000| |2.328179|3.742928|3.351033|3.887267|3.161254|3.640526|5.468356|7.786069|8.764508|17.808161|54.919089|6.564599|33.646471|3.684986|4.883574|3.928931|2.610244|20.129729|3.011115|0.060194|0.060220|0.065316|0.093875|0.085317|0.500000| |2.049576|3.288439|2.765759|3.336277|3.001865|3.401307|4.396122|7.697720|8.903159|7.103108|31.116680|17.664464|56.476649|6.661200|9.518451|6.435449|3.936749|29.624803|4.205094|0.053827|0.054132|0.055708|0.073349|0.087221|0.200058|0.500000| |2.230705|3.649721|3.010894|3.795280|3.585362|3.928299|4.895298|9.651527|8.935512|5.791319|29.603522|17.647290|56.512055|6.604630|9.256616|6.355779|3.922466|29.694829|4.185086|0.058440|0.059457|0.059326|0.076905|0.109613|0.140885|0.301488|0.500000| |1.301667|1.963960|1.517185|1.699854|1.698319|2.080898|1.879192|2.916022|2.326841|2.101883|12.714790|2.842129|22.356060|4.423285|6.800733|10.502760|9.636502|37.737154|25.951623|0.035426|0.035214|0.034989|0.040226|0.050674|0.058852|0.081722|0.081615|0.500000| |1.330586|2.008086|1.541689|1.729795|1.745854|2.141632|1.895295|2.941091|2.305155|2.066111|12.653984|2.777466|23.288473|4.536367|6.190803|8.309271|9.443232|46.620463|25.996542|0.036488|0.035858|0.035618|0.040674|0.052412|0.057133|0.077412|0.078909|0.318784|0.500000| 1902.289154 -7807.230729 2518.332383 -170.441467 -3557.050658 1653.394514 -1903.656144 2.000719 40932FFFFFFFFFF6 43209F653F691541 42AA98A1FF0E8868 4104C0A000000002 C052C00000000000 42FA665DB5CFC3FF