Version2.4 2021-04-30T09:06:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)C2=C[C@@H](N=N2)[C@H]3NN[C@@H](N3N)S C39280364 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)C2=C[C@@H](N=N2)[C@H]3NN[C@@H](N3N)S C01[X(C12H16N6S1)] 99 C1 321 S[C@H]1NN[C@@H](N1N)[C@@H]1N=NC(=C1)c1ccc(cc1)C S[C@H]1NN[C@@H](N1N)[C@@H]1N=NC(=C1)c1ccc(cc1)C Cc1ccc(cc1)C2=C[C@@H](N=N2)[C@H]3NN[C@H](S)N3N InChIKey=JWXSAFFDDGSCDW-WOPDTQHZSA-N InChI=1S/C12H16N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6,10-12,16-17,19H,13H2,1H3/t10-,11+,12+/m1/s1 InChI=1/C12H16N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6,10-12,16-17,19H,13H2,1H3/t10-,11+,12+/m1/s1 Cc1ccc(cc1)C2=C[C@@H](N=N2)[C@H]3NN[C@@H](N3N)S C01[X(C12H16N6S1)] 99 C01 321 S[C@H]1NN[C@@H](N1N)[C@@H]1N=NC(=C1)c1ccc(cc1)C S[C@H]1NN[C@@H](N1N)[C@@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)C2=C[C@@H](N=N2)[C@H]3NN[C@H](S)N3N InChIKey=JWXSAFFDDGSCDW-WOPDTQHZSA-N InChI=1S/C12H16N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6,10-12,16-17,19H,13H2,1H3/t10-,11+,12+/m1/s1 InChI=1/C12H16N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6,10-12,16-17,19H,13H2,1H3/t10-,11+,12+/m1/s1 1479.5427074996 -1187.7778094 1-A 9153.1777 73 248 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.94855 -15.61782 -15.61377 -15.59757 -15.59501 -15.59444 -15.58204 -11.32804 -11.30342 -11.27164 -11.26659 -11.24525 -11.24453 -11.24240 -11.23897 -11.23260 -11.23150 -11.22873 -11.22552 -8.96131 -6.64428 -6.64271 -6.64046 -1.39680 -1.37402 -1.27719 -1.16691 -1.13623 -1.09522 -1.08566 -1.04755 -1.02189 -1.01625 -0.98337 -0.93817 -0.88294 -0.84606 -0.82729 -0.81916 -0.79316 -0.75899 -0.74397 -0.72456 -0.70645 -0.69178 -0.65343 -0.64386 -0.63682 -0.63151 -0.61799 -0.61064 -0.59320 -0.58738 -0.58116 -0.57482 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5.5310 8.1443 6.2117 1.0804 10.6108 1.0383 1.0860 1.0379 1.0871 1.1024 1.1019 1.0840 1.0892 1.0912 1.0949 1.0937 1.0983 1.0753 1.0537 1.0768 1.0914 0.0005 0.0007 0.0007 0.0050 0.0094 0.0310 0.0477 0.0896 0.1377 0.1450 0.1474 0.1419 0.0675 0.2570 0.1124 0.1227 0.4518 0.3714 0.5586 0.3664 0.7026 0.6784 0.6845 0.5938 0.7929 1.2219 1.1761 1.9959 0.9635 1.5207 1.0242 0.9716 2.2192 0.6821 0.8532 1.4498 0.9751 1.2201 2.5327 1.4354 1.0552 1.6931 1.6711 1.1340 1.0461 1.4209 1.1190 2.2698 1.9194 1.8395 1.2478 1.6977 1.9182 1.6252 2.7120 2.7297 2.4140 1.2185 2.7957 3.9116 1.6181 2.4575 2.1945 2.4681 1.5954 2.2969 1.9097 1.7518 1.6718 1.7855 1.9687 1.9154 3.2448 2.0667 1.6384 1.7375 1.9507 4.1629 10.1224 15.6152 12.2428 2.2115 22.0541 5.1845 6.4501 6.2749 6.7126 6.8812 6.9990 6.9049 7.2021 7.2664 7.3532 7.5024 7.6902 8.4545 8.4897 9.1644 9.4287 0.3635 0.0417 0.2081 0.2203 1.0981 0.0952 3.2892 0.8185 5.7271 3.1288 1.1330 3.7788 16.6760 6.0763 24.6376 31.5066 1.2679 5.9673 2.6097 0.2150 0.6259 7.3606 1.1204 8.0029 12.9184 2.6957 5.8541 0.3476 8.4348 1.3672 3.2516 44.7439 3.5079 72.8575 3.8595 6.9957 0.2294 44.3668 17.5256 128.3567 11.9065 30.8777 123.4294 1.9936 1.1808 7.1171 2.7227 1.5132 0.0710 31.3857 3.3641 1.7666 37.2812 1.1299 13.9335 65.2987 1.7244 20.2307 23.5318 2.4068 6.7502 2.6798 20.1768 7.1700 122.4397 10.5503 9.8349 5.8532 29.0710 34.8031 23.8170 5.2877 3.7229 43.1366 4.5985 8.1718 29.8202 35.4029 6.6123 4.0009 18.1297 29.4573 34.0241 19.5606 51.9688 47.0237 38.0280 29.7435 24.3790 1.8624 19.4378 29.8248 16.5246 2.2381 1.4605 1.3963 3.9674 5.5495 7.2357 5.2765 1.5240 0.4363 1.2393 0.5149 0.1980 2.1281 1.7312 2.0004 0.9210 0.1575 0.6679 7.1970 1.8668 1.4025 1.7459 3.6216 0.5254 3.6292 0.2399 4.0361 2.8598 0.6771 0.5153 4.2178 4.6005 5.1840 7.8792 3.8611 3.8080 9.5103 17.7608 30.0698 7.0798 5.9985 4.4338 5.7758 1.0545 10.8752 20.7796 6.9729 20.4011 8.9512 3.8359 3.5550 8.6546 4.1964 11.5422 1.2315 7.0613 0.0222 3.6975 23.0895 6.4781 14.4027 4.0539 14.1335 41.5060 5.0625 14.8725 85.6408 15.5422 9.3894 51.3994 42.1975 9.5257 4.3178 7.4512 1.6323 6.9851 31.2530 13.4673 20.2004 11.0074 24.0348 21.5497 2.1878 6.9361 6.7913 93.5971 796.2957 8.7395 332.5544 206.2486 54.6057 225.1639 67.9799 118.1010 70.4762 122.2690 74.5688 101.5308 73.5478 72.3038 38.9057 54.8139 81.6272 85.8060 77.4881 0.7484 0.7412 0.7455 0.7430 0.7227 0.6889 0.6590 0.4519 0.2918 0.5642 0.6636 0.6239 0.6741 0.3897 0.6845 0.5987 0.5480 0.3157 0.1559 0.3649 0.6104 0.5130 0.5909 0.6588 0.4956 0.6021 0.5737 0.7500 0.3493 0.2449 0.4717 0.2101 0.1268 0.6875 0.6924 0.1813 0.5812 0.5868 0.1844 0.5054 0.7475 0.1409 0.2716 0.7408 0.7327 0.7461 0.7450 0.4588 0.4352 0.6753 0.4979 0.4330 0.2709 0.6916 0.2638 0.3352 0.3361 0.1988 0.3669 0.2356 0.4228 0.4243 0.1652 0.3377 0.4533 0.4196 0.6757 0.4319 0.6975 0.6370 0.4762 0.4570 0.4390 0.4031 0.7498 0.6387 0.6491 0.6252 0.3924 0.1630 0.3529 0.5894 0.3307 0.3671 0.2755 0.0555 0.2492 0.7497 0.7500 0.2606 0.4562 0.3777 0.1634 0.2261 0.4376 0.2639 0.1349 0.2761 0.5272 0.8561 0.8513 0.8542 0.8526 0.8390 0.8158 0.7944 0.6225 0.4518 0.7214 0.7978 0.7684 0.8053 0.5608 0.8127 0.7490 0.7080 0.4799 0.2697 0.5347 0.7580 0.6781 0.7428 0.7943 0.6628 0.7516 0.7291 0.8571 0.5177 0.3935 0.6410 0.3473 0.2250 0.8148 0.8183 0.3069 0.7352 0.7396 0.3114 0.6715 0.8555 0.2471 0.4272 0.8511 0.8457 0.8546 0.8539 0.6290 0.6065 0.8062 0.6648 0.6043 0.4263 0.8177 0.4175 0.5021 0.5031 0.3317 0.5368 0.3813 0.5943 0.5958 0.2836 0.5049 0.6238 0.5912 0.8065 0.6032 0.8218 0.7782 0.6452 0.6273 0.6101 0.5746 0.8570 0.7795 0.7872 0.7694 0.5636 0.2803 0.5217 0.7416 0.4970 0.5371 0.4320 0.1051 0.3989 0.8570 0.8571 0.4134 0.6266 0.5483 0.2809 0.3688 0.6088 0.4175 0.2378 0.4327 0.6904 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 30 31 32 33 34 35 6 6 6 6 6 6 6 6 6 6 1 7 7 6 1 7 7 6 1 7 7 16 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 14.00307 12.00000 1.00783 14.00307 14.00307 12.00000 1.00783 14.00307 14.00307 31.97207 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1391.6322 15262.2857 16036.7551 0.99998 0.00322 -0.00474 -0.00320 0.99998 0.00541 0.00475 -0.00539 0.99997 1 0.06224 0.00568 0.00540 1.29685 0.11825 0.11254 22.12 35.40 38.41 56.35 83.62 153.35 187.97 211.46 295.28 330.45 337.37 391.23 433.82 480.28 493.91 516.37 530.01 574.18 606.71 653.80 678.77 707.15 785.57 820.77 910.87 945.85 962.05 1010.59 1047.89 1091.49 1147.40 1179.10 1242.12 1317.99 1348.00 1375.56 1381.55 1405.61 1426.74 1453.54 1495.11 1515.51 1539.83 1561.93 1563.23 1594.46 1597.71 1602.50 1615.37 1639.95 1688.48 1690.67 1734.84 1735.26 1754.78 1847.75 1864.60 1889.84 1891.80 1914.76 1926.93 1958.36 1992.29 2012.68 2044.92 2048.67 2098.75 2114.31 2136.88 2171.06 2246.77 2253.75 2261.22 2276.69 2347.13 2358.89 2384.36 2431.40 2535.76 2595.46 2631.50 2681.83 2702.34 4188.53 4568.19 4608.81 4657.81 4683.12 4724.01 4730.69 4819.95 4836.99 4857.64 4909.19 4959.82 5255.99 5320.50 5468.18 5509.45 0.305154 0.321705 0.322650 0.256983 -1187.472656 -1187.456104 -1187.455160 -1187.520827 2.202482D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc(cc1)C2=C[C@@H](N=N2)[C@H]3NN[C@@H](N3N)S C39280364 RHF 6-31G(d) (6D,10F) C1 276.115716 |X|Y|Z| 26.406296 16.595182 90.445957 34.095172 16 6 7 11 5 |36.858105| |12.613453|36.858105| |7.534780|13.752545|36.858105| |5.001823|7.882041|13.730461|36.858105| |4.405535|6.770070|7.901221|13.720960|36.858105| |5.018974|7.891489|6.914886|7.972539|13.647671|36.858105| |7.552094|13.659194|7.998111|6.902947|7.896689|13.826867|36.858105| |3.286509|4.444529|5.064219|7.663385|12.938745|7.625860|5.060937|36.858105| |2.816976|3.611808|3.838981|5.060324|7.437468|6.151179|4.259919|14.373742|36.858105| |2.368812|2.915651|3.174288|4.076969|5.113438|4.216777|3.242755|8.420466|12.743213|36.858105| |2.203296|2.664045|2.863490|3.564404|4.341441|3.737378|2.954016|6.386475|8.848941|17.604775|0.500000| |2.448808|3.030399|3.480638|4.662132|5.363452|4.055629|3.209688|8.658952|8.244150|13.021846|0.256112|53.358707| |2.881622|3.710399|4.470465|6.627835|7.602288|5.026547|3.873633|13.236057|8.474580|8.604974|0.182133|21.215332|53.358707| |2.113618|2.531864|2.711847|3.329173|3.982400|3.477631|2.793094|5.608141|7.504814|12.446211|0.245760|10.579954|7.833601|36.858105| |2.177722|2.613766|2.836390|3.499287|4.089695|3.502603|2.841106|5.605820|6.647099|8.926525|0.175600|10.217189|8.115467|17.493891|0.500000| |2.043425|2.416888|2.498181|2.961509|3.598660|3.376573|2.734603|4.690708|6.542500|7.712525|0.185218|6.955174|5.878999|13.069054|0.250316|53.358707| |1.794335|2.072967|2.140955|2.475789|2.876450|2.722128|2.295856|3.541674|4.429888|5.225110|0.134376|5.480683|4.674788|8.348591|0.196074|18.223264|53.358707| |1.688888|1.943569|2.035526|2.363457|2.690809|2.491509|2.117228|3.347352|4.078722|5.290435|0.145816|5.740133|4.667410|8.136190|0.179175|11.794134|18.015506|36.858105| |1.634328|1.871763|1.944296|2.239865|2.557044|2.401436|2.048608|3.145983|3.864691|4.893597|0.145761|5.240324|4.317920|6.470972|0.140109|10.003598|12.587394|17.572174|0.500000| |1.833029|2.142189|2.293981|2.738000|3.117089|2.768625|2.314050|4.078413|4.942967|7.489802|0.198038|8.159871|6.046885|12.964736|0.253846|11.414342|11.279008|13.098367|0.251522|53.358707| |1.772220|2.061834|2.222532|2.647820|2.963797|2.614367|2.204733|3.842911|4.496807|6.873824|0.217558|8.191484|5.922262|7.806161|0.167436|7.795407|7.359221|7.890041|0.208760|18.579021|53.358707| |1.491899|1.686069|1.770358|2.015956|2.216633|2.058965|1.800544|2.641638|3.012757|3.685523|0.100904|4.476227|3.774359|4.976807|0.129527|6.719926|9.513144|10.485271|0.220286|9.674684|7.596992|388.023441| |17.542097|8.843772|5.883111|4.295157|3.953074|4.595740|6.701544|3.039942|2.662394|2.249071|0.059013|3.129633|3.628532|1.998436|0.056447|2.650558|2.331357|1.619328|0.043903|2.378474|2.319030|10.163645|0.500000| |17.543275|8.842483|5.862091|4.285974|3.951849|4.603104|6.727728|3.039729|2.667434|2.248797|0.057885|3.122729|3.618526|2.047288|0.058907|2.728775|2.413601|1.653206|0.044332|2.417344|2.313799|10.434341|0.302269|0.500000| |17.582540|8.839426|7.228073|4.737912|3.943994|4.170185|5.567004|3.034593|2.587036|2.230757|0.057748|3.200424|3.760928|2.000186|0.057563|2.602087|2.307229|1.609781|0.043173|2.387614|2.320655|10.217779|0.301768|0.301740|0.500000| |6.973208|8.929031|17.706552|8.949990|5.640916|4.972960|5.665630|4.129449|3.241985|2.805807|0.071114|4.262134|5.332376|2.441746|0.071259|3.046983|2.661302|1.878122|0.049817|2.875191|2.807032|11.815334|0.152203|0.151395|0.221535|0.500000| |4.086337|5.631442|8.924806|17.758886|8.931811|5.660872|4.970826|7.083489|4.749093|4.146812|0.100528|7.012199|10.388867|3.388349|0.100195|3.961811|3.355360|2.399738|0.062750|3.860026|3.778130|14.712438|0.099588|0.099327|0.112960|0.216622|0.500000| |4.103645|5.636804|4.973904|5.654005|8.875402|17.717570|8.985166|7.016356|6.754215|4.416106|0.109994|5.372901|6.261415|3.680877|0.100272|5.098811|4.023249|2.655002|0.071742|3.941014|3.683947|15.311080|0.108512|0.108722|0.096096|0.107865|0.124145|0.500000| |7.011920|8.895360|5.668164|4.965857|5.633103|8.969606|17.695233|4.122729|3.714332|2.889380|0.074345|3.802767|4.416794|2.548274|0.071386|3.486971|2.963326|1.995539|0.054035|2.911910|2.771177|12.131551|0.190055|0.191462|0.140488|0.124269|0.107798|0.217931|0.500000| |2.787147|3.517851|3.545348|4.383712|6.355644|6.263869|4.346348|8.815646|17.802529|8.346338|0.195593|7.743203|7.867068|6.331568|0.153837|9.122433|6.091788|3.935441|0.106266|6.001789|5.404581|20.601540|0.074064|0.074318|0.069966|0.083060|0.110463|0.219813|0.109481|0.500000| |2.178028|2.589227|2.638598|3.107979|3.847681|3.711886|2.980831|4.865588|6.725634|6.615826|0.153147|6.363789|5.751197|9.177245|0.224243|25.932389|13.044678|6.161647|0.150136|8.205985|6.092754|29.382854|0.057331|0.059901|0.056113|0.065032|0.083124|0.116739|0.077928|0.206022|0.500000| |1.792997|2.065693|2.145049|2.473672|2.830915|2.659547|2.264422|3.434017|4.114633|4.747906|0.117471|5.307840|4.603044|7.548880|0.210442|12.942136|25.718526|9.570144|0.184256|9.960978|6.536346|49.771793|0.047184|0.049467|0.047258|0.054698|0.068830|0.078965|0.059456|0.112941|0.232811|0.500000| |1.663807|1.915586|2.074637|2.443738|2.664187|2.351776|2.019358|3.344945|3.733431|5.273769|0.158110|6.987980|5.261440|5.966815|0.143054|6.249966|6.289125|6.632765|0.171787|13.230249|25.952636|40.743351|0.044394|0.044384|0.044812|0.054151|0.071984|0.066802|0.051899|0.092306|0.104438|0.119663|0.500000| |1.699546|1.963068|2.086702|2.450313|2.758813|2.493269|2.114862|3.496927|4.163864|5.911347|0.203072|6.699852|5.143934|6.392467|0.136596|7.413246|7.110592|7.678540|0.245516|12.990075|25.819640|37.971561|0.045757|0.045338|0.045254|0.053730|0.070307|0.072669|0.054828|0.106545|0.118253|0.123365|0.324902|0.500000| |1.407803|1.577647|1.634937|1.837357|2.026304|1.921580|1.694454|2.369322|2.715746|3.186397|0.088929|3.809861|3.296168|4.088357|0.104909|6.026231|8.596134|8.003327|0.209617|7.127206|6.023280|102.068661|0.037683|0.038619|0.037542|0.042603|0.051774|0.056374|0.045102|0.074672|0.105800|0.165649|0.122175|0.126516|0.500000| 1186.785214 -5751.325500 2030.097784 -132.878138 -2667.320640 1479.542814 -1187.777826 2.000836 4074FFFFFFFFFFF3 42D9DB6D9F4617F8 4266AB559628692E 4147C5AFFFFFFFFE B7D16C2614EA0800 428B50F117BEDFFD